CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188190_s0_p7 (2530145)

Formula C₄₃H₆₈N₂O₅S

MW 725.08

InChIKey SFSZJLQYWIOOBM-UWJYMYAYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 51

Number_Rings 7

Number_Bonds 126

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.36

logP 7.4188

PSA 119.9

MR 214.101

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.89431

PM7_Total_Energy_ev -8222.48895

PM7_Electronic_Energy_ev -107783.63845

PM7_Dipole_Debye 64.75302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.025

PM7_LUMO_Energy_ev -2.128

PM7_COSMO_Area_square_ang 660.25

PM7_COSMO_Volue_cubic_ang 922.5

PM7_Electron_Affinity_ev 2.128

PM7_Ionization_Energy_ev 6.025

PM7_Energy_Gap_ev 3.897

PM7_Global_Hardness_ev 1.9485

PM7_Global_Softness_ev 0.5132152938157557

PM7_Chemical_Potential_ev -4.0765

PM7_Electronigativity_ev 4.0765

PM7_Back_Donation_Energy_ev -0.487125

PM7_Electrophilicity_ev 4.264267962535284

OPENEYE_Name (1~{S})-4-[(1~{R},3~{a}~{R},5~{a}~{S},5~{b}~{R},7~{a}~{S},11~{a}~{S},11~{b}~{S},13~{a}~{S},13~{b}~{S})-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-(hydroxymethyl)cyclohex-3-ene-1-carboxylate

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

Canonical_SMILES OC[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

InChI 1/C43H68N2O5S/c1-29(2)31-12-19-43(44-22-23-45-24-26-51(49,50)27-25-45)21-20-40(6)33(36(31)43)8-9-35-39(5)15-13-32(38(3,4)34(39)14-16-41(35,40)7)30-10-17-42(28-46,18-11-30)37(47)48/h10,13,31,33-36,44,46H,1,8-9,11-12,14-28H2,2-7H3,(H,47,48)/f/h44H

InChI_3D 1S/C43H68N2O5S/c1-29(2)31-12-19-43(44-22-23-45-24-26-51(49,50)27-25-45)21-20-40(6)33(36(31)43)8-9-35-39(5)15-13-32(38(3,4)34(39)14-16-41(35,40)7)30-10-17-42(28-46,18-11-30)37(47)48/h10,13,31,33-36,44,46H,1,8-9,11-12,14-28H2,2-7H3,(H,47,48)/p+1/t31-,33-,34+,35-,36-,39-,40-,41+,42+,43+/m0/s1

AuxInfo 1/1/N:5,35,36,37,38,39,40,13,14,1,10,12,2,15,9,16,8,11,18,17,19,43,42,20,21,22,23,41,6,3,24,4,25,26,27,28,7,29,31,32,33,30,34,45,44,50,46,49,47,48,51/E:(3,4)(24,25)(26,27)(47,48)(49,50)/F:m/E:m/CRV:51.6/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;;s42;s20s21s42;s34s43;d7;;;s7;s41;s22s23d47d48;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;s42;s42;s43;s43;s45;s50;s45;/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;-8.6698,-11.8535,0;-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;-7.3443,-13.6779,0;.8675,-1.4975,0;.8675,-2.4975,0;.8675,-.4975,0;.8675,-3.4975,0;-9.2306,-12.6815,0;.2232,2.2777,0;1.5118,2.2777,0;-9.1064,-10.9539,0;-7.5843,-14.6487,0;.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;-7.8297,-13.5579,0;-6.8589,-13.7979,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;.3675,-3.4975,0;-8.0647,-14.7874,0;1.3675,-3.4975,0;

Duplicates CHEMBL5188190_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188190_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188190_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188190_s0_p7.sdf

Formula	C₄₃H₆₈N₂O₅S
MW	725.08
InChIKey	SFSZJLQYWIOOBM-UWJYMYAYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	51
Number_Rings	7
Number_Bonds	126
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.36
logP	7.4188
PSA	119.9
MR	214.101
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.89431
PM7_Total_Energy_ev	-8222.48895
PM7_Electronic_Energy_ev	-107783.63845
PM7_Dipole_Debye	64.75302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.025
PM7_LUMO_Energy_ev	-2.128
PM7_COSMO_Area_square_ang	660.25
PM7_COSMO_Volue_cubic_ang	922.5
PM7_Electron_Affinity_ev	2.128
PM7_Ionization_Energy_ev	6.025
PM7_Energy_Gap_ev	3.897
PM7_Global_Hardness_ev	1.9485
PM7_Global_Softness_ev	0.5132152938157557
PM7_Chemical_Potential_ev	-4.0765
PM7_Electronigativity_ev	4.0765
PM7_Back_Donation_Energy_ev	-0.487125
PM7_Electrophilicity_ev	4.264267962535284
OPENEYE_Name	(1~{S})-4-[(1~{R},3~{a}~{R},5~{a}~{S},5~{b}~{R},7~{a}~{S},11~{a}~{S},11~{b}~{S},13~{a}~{S},13~{b}~{S})-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-(hydroxymethyl)cyclohex-3-ene-1-carboxylate
SMILES	C1=C(CCC(C1)(C(=O)[O-])CO)C2=CCC3(C(C2(C)C)CCC4(C3CCC5C4(CCC6(C5C(CC6)C(=C)C)[NH2+]CCN7CCS(=O)(=O)CC7)C)C)C
Canonical_SMILES	OC[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
InChI	1/C43H68N2O5S/c1-29(2)31-12-19-43(44-22-23-45-24-26-51(49,50)27-25-45)21-20-40(6)33(36(31)43)8-9-35-39(5)15-13-32(38(3,4)34(39)14-16-41(35,40)7)30-10-17-42(28-46,18-11-30)37(47)48/h10,13,31,33-36,44,46H,1,8-9,11-12,14-28H2,2-7H3,(H,47,48)/f/h44H
InChI_3D	1S/C43H68N2O5S/c1-29(2)31-12-19-43(44-22-23-45-24-26-51(49,50)27-25-45)21-20-40(6)33(36(31)43)8-9-35-39(5)15-13-32(38(3,4)34(39)14-16-41(35,40)7)30-10-17-42(28-46,18-11-30)37(47)48/h10,13,31,33-36,44,46H,1,8-9,11-12,14-28H2,2-7H3,(H,47,48)/p+1/t31-,33-,34+,35-,36-,39-,40-,41+,42+,43+/m0/s1
AuxInfo	1/1/N:5,35,36,37,38,39,40,13,14,1,10,12,2,15,9,16,8,11,18,17,19,43,42,20,21,22,23,41,6,3,24,4,25,26,27,28,7,29,31,32,33,30,34,45,44,50,46,49,47,48,51/E:(3,4)(24,25)(26,27)(47,48)(49,50)/F:m/E:m/CRV:51.6/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;;s42;s20s21s42;s34s43;d7;;;s7;s41;s22s23d47d48;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;s42;s42;s43;s43;s45;s50;s45;/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;-8.6698,-11.8535,0;-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;-7.3443,-13.6779,0;.8675,-1.4975,0;.8675,-2.4975,0;.8675,-.4975,0;.8675,-3.4975,0;-9.2306,-12.6815,0;.2232,2.2777,0;1.5118,2.2777,0;-9.1064,-10.9539,0;-7.5843,-14.6487,0;.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;-7.8297,-13.5579,0;-6.8589,-13.7979,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;.3675,-3.4975,0;-8.0647,-14.7874,0;1.3675,-3.4975,0;
Duplicates	CHEMBL5188190_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188190_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188190_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188190_s0_p7.sdf