CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188255_s0_p7 (2530219)

Formula C₄₅H₇₂N₂O₅S

MW 753.13

InChIKey WFYPBAVQEGAQAG-UXVJKGHBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 53

Number_Rings 7

Number_Bonds 132

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.62

logP 8.6039

PSA 108.9

MR 223.936

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.4646

PM7_Total_Energy_ev -8522.36254

PM7_Electronic_Energy_ev -110185.5204

PM7_Dipole_Debye 63.76374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.639

PM7_LUMO_Energy_ev -2.29

PM7_COSMO_Area_square_ang 707.56

PM7_COSMO_Volue_cubic_ang 970.01

PM7_Electron_Affinity_ev 2.29

PM7_Ionization_Energy_ev 5.639

PM7_Energy_Gap_ev 3.349

PM7_Global_Hardness_ev 1.6745

PM7_Global_Softness_ev 0.5971931919976112

PM7_Chemical_Potential_ev -3.9645

PM7_Electronigativity_ev 3.9645

PM7_Back_Donation_Energy_ev -0.418625

PM7_Electrophilicity_ev 4.693120409077337

OPENEYE_Name (1~{R})-4-[(1~{R},3~{a}~{R},5~{a}~{R},5~{b}~{R},7~{a}~{R},11~{a}~{S},11~{b}~{R},13~{a}~{R},13~{b}~{R})-3~{a}-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylammonio]-1-isopropenyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-1,2,3,4,5,6,7,7~{a},11,11~{b},12,13,13~{a},13~{b}-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-isopropoxy-cyclohex-3-ene-1-carboxylate

SMILES C1=C(CCC(C1)(C(=O)[O-])OC(C)C)C2=CCC3(C(C2(C)C)CCC4(C3CCC5C4(CCC6(C5C(CC6)C(=C)C)[NH2+]CCN7CCS(=O)(=O)CC7)C)C)C

Canonical_SMILES CC(O[C@@]1(CCC(=CC1)C1=CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@]1([C@@H]2[C@@H](CC1)C(=C)C)[NH2+]CCN1CCS(=O)(=O)CC1)C)C)C(=O)O)C

InChI 1/C45H72N2O5S/c1-30(2)33-14-19-44(46-24-25-47-26-28-53(50,51)29-27-47)23-22-42(8)35(38(33)44)10-11-37-41(7)17-15-34(40(5,6)36(41)16-18-43(37,42)9)32-12-20-45(21-13-32,39(48)49)52-31(3)4/h12,15,31,33,35-38,46H,1,10-11,13-14,16-29H2,2-9H3,(H,48,49)/f/h46H

InChI_3D 1S/C45H72N2O5S/c1-30(2)33-14-19-44(46-24-25-47-26-28-53(50,51)29-27-47)23-22-42(8)35(38(33)44)10-11-37-41(7)17-15-34(40(5,6)36(41)16-18-43(37,42)9)32-12-20-45(21-13-32,39(48)49)52-31(3)4/h12,15,31,33,35-38,46H,1,10-11,13-14,16-29H2,2-9H3,(H,48,49)/p+1/t33-,35+,36-,37+,38+,41-,42+,43+,44+,45-/m0/s1

AuxInfo 1/1/N:5,35,41,42,36,37,38,39,40,13,14,1,10,12,2,15,9,16,18,8,11,17,19,44,43,20,21,22,23,6,45,3,24,4,25,26,27,28,7,29,31,32,33,34,30,47,46,48,51,49,50,52,53/E:(3,4)(5,6)(26,27)(28,29)(48,49)(50,51)/F:m/E:m/CRV:53.6/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;;d5;;s1;s2;s3;s10;;;s13;;s15;;s12;s17;;;s20;s21;s6s12;s13;s15;s14;s24s25;s4s26;s7s8s11;s9s26s27;s17s25;s16s27s32;s18s19s28;s6;s29;s29;s31;s32;s33;;;;s43;s41s42;s20s21s43;s34s44;d7;;;s7;s30s45;s22s23d49d50;s1;s2;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s47;s47;/rC:-6.2102,-10.388,0;-2.9685,-10.1755,0;-5.2979,-10.7974,0;-3.8821,-9.7687,0;3.6727,-6.2689,0;2.8637,-6.8567,0;-7.3443,-13.6779,0;-7.0235,-10.9788,0;-2.1595,-9.5877,0;-5.1904,-11.7916,0;-6.0037,-12.3824,0;2.4502,-5.5839,0;.2675,-7.8243,0;-.5415,-8.4121,0;-3.2821,-7.1919,0;-2.4731,-6.6041,0;-.8551,-5.4286,0;1.781,-4.8408,0;-.046,-4.8408,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.9502,-6.4499,0;.163,-6.8298,0;-3.1776,-8.1864,0;-1.455,-8.0054,0;.972,-6.242,0;-3.9866,-8.7742,0;-6.9243,-11.979,0;-2.264,-8.5932,0;-.7505,-6.4231,0;-1.5595,-7.0109,0;.8675,-5.2475,0;2.9683,-7.8512,0;-4.9479,-9.0498,0;-4.7537,-7.2013,0;-3.6798,-9.6218,0;-.646,-7.4176,0;-2.3686,-7.5986,0;-10.6646,-11.7101,0;-9.5955,-10.7844,0;.8675,-1.4975,0;.8675,-2.4975,0;-9.6672,-11.7818,0;.8675,-.4975,0;.8675,-3.4975,0;-6.6236,-14.3711,0;.2232,2.2777,0;1.5118,2.2777,0;-8.305,-13.9554,0;-8.6698,-11.8535,0;.8675,1.5129,0;-6.2618,-9.8906,0;-2.9163,-10.6727,0;4.1295,-6.4723,0;3.6205,-5.7716,0;-7.2418,-10.529,0;-7.5046,-11.1147,0;-1.6789,-9.4499,0;-1.9403,-10.0371,0;-4.9708,-12.2408,0;-4.7101,-11.6529,0;-6.2816,-12.7981,0;-5.6433,-12.7291,0;2.7847,-5.2123,0;2.8547,-5.8778,0;.7482,-7.6865,0;.4867,-8.2737,0;-.1818,-8.7594,0;-.8211,-8.8266,0;-3.7627,-7.3297,0;-3.5013,-6.7425,0;-2.8328,-6.2568,0;-2.1935,-6.1896,0;-1.3357,-5.5664,0;-1.0742,-4.9792,0;1.531,-4.4078,0;2.1856,-4.5469,0;-.4057,-4.4934,0;.2336,-4.4263,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.7957,-6.9255,0;.1108,-6.3325,0;-3.1253,-8.6837,0;-1.4028,-8.5026,0;1.076,-6.7311,0;2.471,-7.9035,0;3.0205,-8.3485,0;3.4655,-7.7989,0;-4.81,-9.5305,0;-5.0857,-8.5692,0;-5.4285,-9.1877,0;-5.2031,-7.4205,0;-4.3043,-6.9821,0;-4.9729,-6.7519,0;-3.3859,-10.0263,0;-3.9737,-9.2173,0;-4.0843,-9.9157,0;-1.1433,-7.4699,0;-.1487,-7.3653,0;-.5937,-7.9149,0;-2.6625,-7.1941,0;-2.0747,-8.0032,0;-2.7731,-7.8925,0;-10.7005,-12.2088,0;-10.6288,-11.2114,0;-11.1634,-11.6742,0;-9.0968,-10.8202,0;-10.0942,-10.7485,0;-9.5596,-10.2857,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;-9.7031,-12.2805,0;.3675,-3.4975,0;1.3675,-3.4975,0;

Duplicates CHEMBL5188255_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188255_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188255_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188255_s0_p7.sdf

Formula	C₄₅H₇₂N₂O₅S
MW	753.13
InChIKey	WFYPBAVQEGAQAG-UXVJKGHBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	53
Number_Rings	7
Number_Bonds	132
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.62
logP	8.6039
PSA	108.9
MR	223.936
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.4646
PM7_Total_Energy_ev	-8522.36254
PM7_Electronic_Energy_ev	-110185.5204
PM7_Dipole_Debye	63.76374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.639
PM7_LUMO_Energy_ev	-2.29
PM7_COSMO_Area_square_ang	707.56
PM7_COSMO_Volue_cubic_ang	970.01
PM7_Electron_Affinity_ev	2.29
PM7_Ionization_Energy_ev	5.639
PM7_Energy_Gap_ev	3.349
PM7_Global_Hardness_ev	1.6745
PM7_Global_Softness_ev	0.5971931919976112
PM7_Chemical_Potential_ev	-3.9645
PM7_Electronigativity_ev	3.9645
PM7_Back_Donation_Energy_ev	-0.418625
PM7_Electrophilicity_ev	4.693120409077337
OPENEYE_Name	(1~{R})-4-[(1~{R},3~{a}~{R},5~{a}~{R},5~{b}~{R},7~{a}~{R},11~{a}~{S},11~{b}~{R},13~{a}~{R},13~{b}~{R})-3~{a}-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylammonio]-1-isopropenyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-1,2,3,4,5,6,7,7~{a},11,11~{b},12,13,13~{a},13~{b}-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-isopropoxy-cyclohex-3-ene-1-carboxylate
SMILES	C1=C(CCC(C1)(C(=O)[O-])OC(C)C)C2=CCC3(C(C2(C)C)CCC4(C3CCC5C4(CCC6(C5C(CC6)C(=C)C)[NH2+]CCN7CCS(=O)(=O)CC7)C)C)C
Canonical_SMILES	CC(O[C@@]1(CCC(=CC1)C1=CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@]1([C@@H]2[C@@H](CC1)C(=C)C)[NH2+]CCN1CCS(=O)(=O)CC1)C)C)C(=O)O)C
InChI	1/C45H72N2O5S/c1-30(2)33-14-19-44(46-24-25-47-26-28-53(50,51)29-27-47)23-22-42(8)35(38(33)44)10-11-37-41(7)17-15-34(40(5,6)36(41)16-18-43(37,42)9)32-12-20-45(21-13-32,39(48)49)52-31(3)4/h12,15,31,33,35-38,46H,1,10-11,13-14,16-29H2,2-9H3,(H,48,49)/f/h46H
InChI_3D	1S/C45H72N2O5S/c1-30(2)33-14-19-44(46-24-25-47-26-28-53(50,51)29-27-47)23-22-42(8)35(38(33)44)10-11-37-41(7)17-15-34(40(5,6)36(41)16-18-43(37,42)9)32-12-20-45(21-13-32,39(48)49)52-31(3)4/h12,15,31,33,35-38,46H,1,10-11,13-14,16-29H2,2-9H3,(H,48,49)/p+1/t33-,35+,36-,37+,38+,41-,42+,43+,44+,45-/m0/s1
AuxInfo	1/1/N:5,35,41,42,36,37,38,39,40,13,14,1,10,12,2,15,9,16,18,8,11,17,19,44,43,20,21,22,23,6,45,3,24,4,25,26,27,28,7,29,31,32,33,34,30,47,46,48,51,49,50,52,53/E:(3,4)(5,6)(26,27)(28,29)(48,49)(50,51)/F:m/E:m/CRV:53.6/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;;d5;;s1;s2;s3;s10;;;s13;;s15;;s12;s17;;;s20;s21;s6s12;s13;s15;s14;s24s25;s4s26;s7s8s11;s9s26s27;s17s25;s16s27s32;s18s19s28;s6;s29;s29;s31;s32;s33;;;;s43;s41s42;s20s21s43;s34s44;d7;;;s7;s30s45;s22s23d49d50;s1;s2;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s47;s47;/rC:-6.2102,-10.388,0;-2.9685,-10.1755,0;-5.2979,-10.7974,0;-3.8821,-9.7687,0;3.6727,-6.2689,0;2.8637,-6.8567,0;-7.3443,-13.6779,0;-7.0235,-10.9788,0;-2.1595,-9.5877,0;-5.1904,-11.7916,0;-6.0037,-12.3824,0;2.4502,-5.5839,0;.2675,-7.8243,0;-.5415,-8.4121,0;-3.2821,-7.1919,0;-2.4731,-6.6041,0;-.8551,-5.4286,0;1.781,-4.8408,0;-.046,-4.8408,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.9502,-6.4499,0;.163,-6.8298,0;-3.1776,-8.1864,0;-1.455,-8.0054,0;.972,-6.242,0;-3.9866,-8.7742,0;-6.9243,-11.979,0;-2.264,-8.5932,0;-.7505,-6.4231,0;-1.5595,-7.0109,0;.8675,-5.2475,0;2.9683,-7.8512,0;-4.9479,-9.0498,0;-4.7537,-7.2013,0;-3.6798,-9.6218,0;-.646,-7.4176,0;-2.3686,-7.5986,0;-10.6646,-11.7101,0;-9.5955,-10.7844,0;.8675,-1.4975,0;.8675,-2.4975,0;-9.6672,-11.7818,0;.8675,-.4975,0;.8675,-3.4975,0;-6.6236,-14.3711,0;.2232,2.2777,0;1.5118,2.2777,0;-8.305,-13.9554,0;-8.6698,-11.8535,0;.8675,1.5129,0;-6.2618,-9.8906,0;-2.9163,-10.6727,0;4.1295,-6.4723,0;3.6205,-5.7716,0;-7.2418,-10.529,0;-7.5046,-11.1147,0;-1.6789,-9.4499,0;-1.9403,-10.0371,0;-4.9708,-12.2408,0;-4.7101,-11.6529,0;-6.2816,-12.7981,0;-5.6433,-12.7291,0;2.7847,-5.2123,0;2.8547,-5.8778,0;.7482,-7.6865,0;.4867,-8.2737,0;-.1818,-8.7594,0;-.8211,-8.8266,0;-3.7627,-7.3297,0;-3.5013,-6.7425,0;-2.8328,-6.2568,0;-2.1935,-6.1896,0;-1.3357,-5.5664,0;-1.0742,-4.9792,0;1.531,-4.4078,0;2.1856,-4.5469,0;-.4057,-4.4934,0;.2336,-4.4263,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.7957,-6.9255,0;.1108,-6.3325,0;-3.1253,-8.6837,0;-1.4028,-8.5026,0;1.076,-6.7311,0;2.471,-7.9035,0;3.0205,-8.3485,0;3.4655,-7.7989,0;-4.81,-9.5305,0;-5.0857,-8.5692,0;-5.4285,-9.1877,0;-5.2031,-7.4205,0;-4.3043,-6.9821,0;-4.9729,-6.7519,0;-3.3859,-10.0263,0;-3.9737,-9.2173,0;-4.0843,-9.9157,0;-1.1433,-7.4699,0;-.1487,-7.3653,0;-.5937,-7.9149,0;-2.6625,-7.1941,0;-2.0747,-8.0032,0;-2.7731,-7.8925,0;-10.7005,-12.2088,0;-10.6288,-11.2114,0;-11.1634,-11.6742,0;-9.0968,-10.8202,0;-10.0942,-10.7485,0;-9.5596,-10.2857,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;-9.7031,-12.2805,0;.3675,-3.4975,0;1.3675,-3.4975,0;
Duplicates	CHEMBL5188255_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188255_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188255_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188255_s0_p7.sdf