CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195198_s0_p7 (2537885)

Formula C₄₂H₆₄N₂O₄S

MW 693.04

InChIKey UNMCNDNHGLPFNF-ZGQWZVPSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 49

Number_Rings 8

Number_Bonds 121

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 12

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.24

logP 7.5221

PSA 99.67

MR 206.278

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.99995

PM7_Total_Energy_ev -7748.32446

PM7_Electronic_Energy_ev -100486.64549

PM7_Dipole_Debye 59.79107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.891

PM7_LUMO_Energy_ev -2.057

PM7_COSMO_Area_square_ang 640.52

PM7_COSMO_Volue_cubic_ang 881.04

PM7_Electron_Affinity_ev 2.057

PM7_Ionization_Energy_ev 5.891

PM7_Energy_Gap_ev 3.834

PM7_Global_Hardness_ev 1.917

PM7_Global_Softness_ev 0.5216484089723527

PM7_Chemical_Potential_ev -3.974

PM7_Electronigativity_ev 3.974

PM7_Back_Donation_Energy_ev -0.47925

PM7_Electrophilicity_ev 4.119112154407929

OPENEYE_Name (1~{R},5~{R},6~{S})-3-[(1~{R},3~{a}~{R},5~{a}~{S},5~{b}~{R},7~{a}~{R},11~{a}~{R},11~{b}~{R},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]bicyclo[3.1.0]hex-2-ene-6-carboxylate

SMILES C1=C(C(C2CCC3(C(C2(C1)C)CCC4C3(CCC5(C4C(CC5)C(=C)C)[NH2+]CCN6CCS(=O)(=O)CC6)C)C)(C)C)C7=CC8C(C8C7)C(=O)[O-]

Canonical_SMILES OC(=O)[C@@H]1[C@@H]2[C@H]1CC(=C2)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

InChI 1/C42H64N2O4S/c1-26(2)28-10-15-42(43-18-19-44-20-22-49(47,48)23-21-44)17-16-40(6)32(36(28)42)8-9-34-39(5)13-11-31(27-24-29-30(25-27)35(29)37(45)46)38(3,4)33(39)12-14-41(34,40)7/h11,24,28-30,32-36,43H,1,8-10,12-23,25H2,2-7H3,(H,45,46)/f/h43H

InChI_3D 1S/C42H64N2O4S/c1-26(2)28-10-15-42(43-18-19-44-20-22-49(47,48)23-21-44)17-16-40(6)32(36(28)42)8-9-34-39(5)13-11-31(27-24-29-30(25-27)35(29)37(45)46)38(3,4)33(39)12-14-41(34,40)7/h11,24,28-30,32-36,43H,1,8-10,12-23,25H2,2-7H3,(H,45,46)/p+1/t28-,29-,30+,32-,33-,34+,35+,36-,39+,40-,41+,42+/m0/s1

AuxInfo 1/1/N:5,35,36,37,38,39,40,11,12,10,1,13,8,14,16,15,17,42,41,18,19,20,21,2,9,6,4,23,22,25,3,26,27,28,24,29,7,30,31,32,33,34,44,43,45,48,46,47,49/E:(3,4)(20,21)(22,23)(45,46)(47,48)/F:m/E:m/CRV:49.6/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;;d5;;s1;s4;;;s11;;s13;;s10;s15;;;s18;s19;s2;s6s10;s7s22;s9s22s24;s11;s13;s12;s23s26;s3s27;s8s27s28;s15s26;s14s28s32;s16s17s29;s6;s30;s30;s31;s32;s33;;s41;s18s19s41;s34s42;d7;;;s7;s20s21d46d47;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;s23;s24;s25;s26;s27;s28;s29;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s44;s44;/rC:-2.9685,-10.1755,0;-6.249,-10.4884,0;-3.8821,-9.7687,0;-5.2979,-10.7974,0;3.6727,-6.2689,0;2.8637,-6.8567,0;-7.3134,-13.2085,0;-2.1595,-9.5877,0;-5.298,-11.7974,0;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;-6.8367,-11.2974,0;1.9502,-6.4499,0;-7.2436,-12.2109,0;-6.249,-12.1064,0;.163,-6.8298,0;-3.1776,-8.1864,0;-1.455,-8.0054,0;.972,-6.242,0;-3.9866,-8.7742,0;-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;.8675,-1.4975,0;.8675,-2.4975,0;.8675,-.4975,0;.8675,-3.4975,0;-8.2123,-13.6468,0;.2232,2.2777,0;1.5118,2.2777,0;-6.4844,-13.7677,0;.8675,1.5129,0;-2.9163,-10.6727,0;-6.4035,-10.0129,0;4.1295,-6.4723,0;3.6205,-5.7716,0;-1.6789,-9.4499,0;-1.9403,-10.0371,0;-4.8007,-11.7452,0;-5.194,-12.2865,0;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;-7.2697,-11.0474,0;1.7957,-6.9255,0;-7.7287,-12.0899,0;-6.145,-12.5955,0;.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;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;.3675,-3.4975,0;1.3675,-3.4975,0;

Duplicates CHEMBL5195198_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195198_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195198_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195198_s0_p7.sdf

Formula	C₄₂H₆₄N₂O₄S
MW	693.04
InChIKey	UNMCNDNHGLPFNF-ZGQWZVPSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	49
Number_Rings	8
Number_Bonds	121
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	12
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.24
logP	7.5221
PSA	99.67
MR	206.278
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.99995
PM7_Total_Energy_ev	-7748.32446
PM7_Electronic_Energy_ev	-100486.64549
PM7_Dipole_Debye	59.79107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.891
PM7_LUMO_Energy_ev	-2.057
PM7_COSMO_Area_square_ang	640.52
PM7_COSMO_Volue_cubic_ang	881.04
PM7_Electron_Affinity_ev	2.057
PM7_Ionization_Energy_ev	5.891
PM7_Energy_Gap_ev	3.834
PM7_Global_Hardness_ev	1.917
PM7_Global_Softness_ev	0.5216484089723527
PM7_Chemical_Potential_ev	-3.974
PM7_Electronigativity_ev	3.974
PM7_Back_Donation_Energy_ev	-0.47925
PM7_Electrophilicity_ev	4.119112154407929
OPENEYE_Name	(1~{R},5~{R},6~{S})-3-[(1~{R},3~{a}~{R},5~{a}~{S},5~{b}~{R},7~{a}~{R},11~{a}~{R},11~{b}~{R},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]bicyclo[3.1.0]hex-2-ene-6-carboxylate
SMILES	C1=C(C(C2CCC3(C(C2(C1)C)CCC4C3(CCC5(C4C(CC5)C(=C)C)[NH2+]CCN6CCS(=O)(=O)CC6)C)C)(C)C)C7=CC8C(C8C7)C(=O)[O-]
Canonical_SMILES	OC(=O)[C@@H]1[C@@H]2[C@H]1CC(=C2)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
InChI	1/C42H64N2O4S/c1-26(2)28-10-15-42(43-18-19-44-20-22-49(47,48)23-21-44)17-16-40(6)32(36(28)42)8-9-34-39(5)13-11-31(27-24-29-30(25-27)35(29)37(45)46)38(3,4)33(39)12-14-41(34,40)7/h11,24,28-30,32-36,43H,1,8-10,12-23,25H2,2-7H3,(H,45,46)/f/h43H
InChI_3D	1S/C42H64N2O4S/c1-26(2)28-10-15-42(43-18-19-44-20-22-49(47,48)23-21-44)17-16-40(6)32(36(28)42)8-9-34-39(5)13-11-31(27-24-29-30(25-27)35(29)37(45)46)38(3,4)33(39)12-14-41(34,40)7/h11,24,28-30,32-36,43H,1,8-10,12-23,25H2,2-7H3,(H,45,46)/p+1/t28-,29-,30+,32-,33-,34+,35+,36-,39+,40-,41+,42+/m0/s1
AuxInfo	1/1/N:5,35,36,37,38,39,40,11,12,10,1,13,8,14,16,15,17,42,41,18,19,20,21,2,9,6,4,23,22,25,3,26,27,28,24,29,7,30,31,32,33,34,44,43,45,48,46,47,49/E:(3,4)(20,21)(22,23)(45,46)(47,48)/F:m/E:m/CRV:49.6/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;;d5;;s1;s4;;;s11;;s13;;s10;s15;;;s18;s19;s2;s6s10;s7s22;s9s22s24;s11;s13;s12;s23s26;s3s27;s8s27s28;s15s26;s14s28s32;s16s17s29;s6;s30;s30;s31;s32;s33;;s41;s18s19s41;s34s42;d7;;;s7;s20s21d46d47;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;s23;s24;s25;s26;s27;s28;s29;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s44;s44;/rC:-2.9685,-10.1755,0;-6.249,-10.4884,0;-3.8821,-9.7687,0;-5.2979,-10.7974,0;3.6727,-6.2689,0;2.8637,-6.8567,0;-7.3134,-13.2085,0;-2.1595,-9.5877,0;-5.298,-11.7974,0;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;-6.8367,-11.2974,0;1.9502,-6.4499,0;-7.2436,-12.2109,0;-6.249,-12.1064,0;.163,-6.8298,0;-3.1776,-8.1864,0;-1.455,-8.0054,0;.972,-6.242,0;-3.9866,-8.7742,0;-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;.8675,-1.4975,0;.8675,-2.4975,0;.8675,-.4975,0;.8675,-3.4975,0;-8.2123,-13.6468,0;.2232,2.2777,0;1.5118,2.2777,0;-6.4844,-13.7677,0;.8675,1.5129,0;-2.9163,-10.6727,0;-6.4035,-10.0129,0;4.1295,-6.4723,0;3.6205,-5.7716,0;-1.6789,-9.4499,0;-1.9403,-10.0371,0;-4.8007,-11.7452,0;-5.194,-12.2865,0;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;-7.2697,-11.0474,0;1.7957,-6.9255,0;-7.7287,-12.0899,0;-6.145,-12.5955,0;.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;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;.3675,-3.4975,0;1.3675,-3.4975,0;
Duplicates	CHEMBL5195198_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195198_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195198_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195198_s0_p7.sdf