CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15193_p0 (12297)

Formula C₄₂H₆₂N₂O₄S

MW 691.02

InChIKey XDMUFNNPLXHNKA-QZXCXCNPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 49

Number_Rings 7

Number_Bonds 117

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.2

logP 9.5177

PSA 95.09

MR 206.54

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.97864

PM7_Total_Energy_ev -7726.61319

PM7_Electronic_Energy_ev -96393.75025

PM7_Dipole_Debye 5.42599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.072

PM7_LUMO_Energy_ev -0.596

PM7_COSMO_Area_square_ang 653.66

PM7_COSMO_Volue_cubic_ang 885.84

PM7_Electron_Affinity_ev 0.596

PM7_Ionization_Energy_ev 9.072

PM7_Energy_Gap_ev 8.476

PM7_Global_Hardness_ev 4.238

PM7_Global_Softness_ev 0.23596035865974516

PM7_Chemical_Potential_ev -4.834

PM7_Electronigativity_ev 4.834

PM7_Back_Donation_Energy_ev -1.0595

PM7_Electrophilicity_ev 2.75690844738084

OPENEYE_Name 4-[(1~{R},3~{a}~{S},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)ethylamino]-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]benzoic acid

SMILES c1cc(ccc1C2=CCC3(C(C2(C)C)CCC4(C3CCC5C4(CCC6(C5C(CC6)C(=C)C)NCCN7CCS(=O)(=O)CC7)C)C)C)C(=O)O

Canonical_SMILES CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC=C(C1(C)C)c1ccc(cc1)C(=O)O)NCCN1CCS(=O)(=O)CC1

InChI 1/C42H62N2O4S/c1-28(2)31-14-19-42(43-22-23-44-24-26-49(47,48)27-25-44)21-20-40(6)33(36(31)42)12-13-35-39(5)17-15-32(29-8-10-30(11-9-29)37(45)46)38(3,4)34(39)16-18-41(35,40)7/h8-11,15,31,33-36,43H,1,12-14,16-27H2,2-7H3,(H,45,46)/f/h45H

InChI_3D 1S/C42H62N2O4S/c1-28(2)31-14-19-42(43-22-23-44-24-26-49(47,48)27-25-44)21-20-40(6)33(36(31)42)12-13-35-39(5)17-15-32(29-8-10-30(11-9-29)37(45)46)38(3,4)34(39)16-18-41(35,40)7/h8-11,15,31,33-36,43H,1,12-14,16-27H2,2-7H3,(H,45,46)/t31-,33+,34-,35+,36+,39-,40+,41+,42-/m0/s1

AuxInfo 1/1/N:9,35,36,37,38,39,40,1,2,3,4,14,15,13,7,16,12,17,19,18,20,42,41,21,22,23,24,11,5,6,25,8,26,27,28,29,10,30,31,32,33,34,44,43,45,48,46,47,49/E:(3,4)(8,9)(10,11)(24,25)(26,27)(45,46)(47,48)/F:9,35,36,37,38,39,40,1,2,3,4,14,15,13,7,16,12,17,19,18,20,42,41,21,22,23,24,11,5,6,25,8,26,27,28,29,10,30,31,32,33,34,44,43,48,45,46,47,49/E:(3,4)(8,9)(10,11)(24,25)(26,27)(47,48)/CRV:49.6/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;;s6;d9;s7;;;s14;;s16;;s13;s18;;;s21;s22;s11s13;s14;s16;s15;s25s26;s8s27;s12s27s28;s18s26;s17s28s32;s19s20s29;s11;s30;s30;s31;s32;s33;;s41;s21s22s41;s34s42;d10;;;s10;s23s24d46d47;s1;s2;s3;s4;s7;s9;s9;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;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;s48;/rC:5.0214,-13.6409,0;3.2959,-13.8222,0;5.1265,-14.6406,0;3.401,-14.8219,0;4.1067,-13.2368,0;4.3168,-15.2362,0;4.7328,-10.9086,0;3.9238,-11.4964,0;5.277,-2.7629,0;4.4214,-16.2307,0;5.3815,-3.7575,0;4.6283,-9.9141,0;3.4657,-3.9201,0;4.3147,-6.9305,0;4.4192,-7.925,0;1.9921,-9.6884,0;1.8876,-8.6938,0;1.6786,-6.7048,0;2.4876,-4.128,0;1.574,-5.7103,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.9657,-4.7861,0;3.4011,-6.5238,0;2.9057,-10.0951,0;3.6102,-8.5128,0;3.2966,-5.5292,0;3.0102,-11.0896,0;3.7147,-9.5073,0;2.5921,-7.1115,0;2.6966,-8.1061,0;2.383,-5.1225,0;6.295,-4.1642,0;2.7683,-12.0599,0;1.2645,-10.9676,0;2.8012,-9.1006,0;3.5057,-7.5183,0;1.0979,-7.3943,0;.8675,-2.2475,0;.8675,-3.2475,0;.8675,-.4975,0;.8675,-4.2475,0;3.6123,-16.8185,0;.2232,2.2777,0;1.5118,2.2777,0;5.3349,-16.6374,0;.8675,1.5129,0;5.4255,-13.3464,0;2.8395,-13.6182,0;5.5839,-14.8426,0;2.9956,-15.1146,0;5.1895,-11.112,0;5.6815,-2.4691,0;4.8202,-2.5596,0;4.7492,-9.4289,0;5.127,-9.9489,0;3.3112,-3.4445,0;3.9225,-3.7167,0;4.4356,-6.4453,0;4.8134,-6.9654,0;4.8998,-7.7872,0;4.6384,-8.3744,0;1.8712,-10.1735,0;1.4934,-9.6535,0;1.407,-8.8317,0;1.6684,-8.2444,0;1.5576,-7.1899,0;1.1798,-6.6699,0;1.9876,-4.128,0;2.4353,-3.6307,0;1.0934,-5.8481,0;1.3549,-5.2609,0;-.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;4.3003,-5.1577,0;2.9443,-6.3204,0;3.3625,-10.2985,0;4.067,-8.7162,0;3.7721,-5.6837,0;6.0917,-4.621,0;6.4984,-3.7074,0;6.7518,-4.3676,0;3.2534,-12.1809,0;2.2831,-11.939,0;2.6473,-12.5451,0;1.2296,-11.4663,0;1.2994,-10.4688,0;.7657,-10.9327,0;2.5978,-9.5574,0;3.0045,-8.6438,0;2.3444,-8.8972,0;3.709,-7.0615,0;3.3023,-7.9751,0;3.9624,-7.7216,0;1.3013,-6.9375,0;.8946,-7.851,0;.6412,-7.1909,0;1.3675,-2.2475,0;.3675,-2.2475,0;.3675,-3.2475,0;1.3675,-3.2475,0;.4345,-4.4975,0;5.3872,-17.1347,0;

Duplicates DB15193_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15193_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15193_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15193_p0.sdf

Formula	C₄₂H₆₂N₂O₄S
MW	691.02
InChIKey	XDMUFNNPLXHNKA-QZXCXCNPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	49
Number_Rings	7
Number_Bonds	117
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.2
logP	9.5177
PSA	95.09
MR	206.54
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.97864
PM7_Total_Energy_ev	-7726.61319
PM7_Electronic_Energy_ev	-96393.75025
PM7_Dipole_Debye	5.42599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.072
PM7_LUMO_Energy_ev	-0.596
PM7_COSMO_Area_square_ang	653.66
PM7_COSMO_Volue_cubic_ang	885.84
PM7_Electron_Affinity_ev	0.596
PM7_Ionization_Energy_ev	9.072
PM7_Energy_Gap_ev	8.476
PM7_Global_Hardness_ev	4.238
PM7_Global_Softness_ev	0.23596035865974516
PM7_Chemical_Potential_ev	-4.834
PM7_Electronigativity_ev	4.834
PM7_Back_Donation_Energy_ev	-1.0595
PM7_Electrophilicity_ev	2.75690844738084
OPENEYE_Name	4-[(1~{R},3~{a}~{S},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)ethylamino]-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]benzoic acid
SMILES	c1cc(ccc1C2=CCC3(C(C2(C)C)CCC4(C3CCC5C4(CCC6(C5C(CC6)C(=C)C)NCCN7CCS(=O)(=O)CC7)C)C)C)C(=O)O
Canonical_SMILES	CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC=C(C1(C)C)c1ccc(cc1)C(=O)O)NCCN1CCS(=O)(=O)CC1
InChI	1/C42H62N2O4S/c1-28(2)31-14-19-42(43-22-23-44-24-26-49(47,48)27-25-44)21-20-40(6)33(36(31)42)12-13-35-39(5)17-15-32(29-8-10-30(11-9-29)37(45)46)38(3,4)34(39)16-18-41(35,40)7/h8-11,15,31,33-36,43H,1,12-14,16-27H2,2-7H3,(H,45,46)/f/h45H
InChI_3D	1S/C42H62N2O4S/c1-28(2)31-14-19-42(43-22-23-44-24-26-49(47,48)27-25-44)21-20-40(6)33(36(31)42)12-13-35-39(5)17-15-32(29-8-10-30(11-9-29)37(45)46)38(3,4)34(39)16-18-41(35,40)7/h8-11,15,31,33-36,43H,1,12-14,16-27H2,2-7H3,(H,45,46)/t31-,33+,34-,35+,36+,39-,40+,41+,42-/m0/s1
AuxInfo	1/1/N:9,35,36,37,38,39,40,1,2,3,4,14,15,13,7,16,12,17,19,18,20,42,41,21,22,23,24,11,5,6,25,8,26,27,28,29,10,30,31,32,33,34,44,43,45,48,46,47,49/E:(3,4)(8,9)(10,11)(24,25)(26,27)(45,46)(47,48)/F:9,35,36,37,38,39,40,1,2,3,4,14,15,13,7,16,12,17,19,18,20,42,41,21,22,23,24,11,5,6,25,8,26,27,28,29,10,30,31,32,33,34,44,43,48,45,46,47,49/E:(3,4)(8,9)(10,11)(24,25)(26,27)(47,48)/CRV:49.6/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;;s6;d9;s7;;;s14;;s16;;s13;s18;;;s21;s22;s11s13;s14;s16;s15;s25s26;s8s27;s12s27s28;s18s26;s17s28s32;s19s20s29;s11;s30;s30;s31;s32;s33;;s41;s21s22s41;s34s42;d10;;;s10;s23s24d46d47;s1;s2;s3;s4;s7;s9;s9;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;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;s48;/rC:5.0214,-13.6409,0;3.2959,-13.8222,0;5.1265,-14.6406,0;3.401,-14.8219,0;4.1067,-13.2368,0;4.3168,-15.2362,0;4.7328,-10.9086,0;3.9238,-11.4964,0;5.277,-2.7629,0;4.4214,-16.2307,0;5.3815,-3.7575,0;4.6283,-9.9141,0;3.4657,-3.9201,0;4.3147,-6.9305,0;4.4192,-7.925,0;1.9921,-9.6884,0;1.8876,-8.6938,0;1.6786,-6.7048,0;2.4876,-4.128,0;1.574,-5.7103,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.9657,-4.7861,0;3.4011,-6.5238,0;2.9057,-10.0951,0;3.6102,-8.5128,0;3.2966,-5.5292,0;3.0102,-11.0896,0;3.7147,-9.5073,0;2.5921,-7.1115,0;2.6966,-8.1061,0;2.383,-5.1225,0;6.295,-4.1642,0;2.7683,-12.0599,0;1.2645,-10.9676,0;2.8012,-9.1006,0;3.5057,-7.5183,0;1.0979,-7.3943,0;.8675,-2.2475,0;.8675,-3.2475,0;.8675,-.4975,0;.8675,-4.2475,0;3.6123,-16.8185,0;.2232,2.2777,0;1.5118,2.2777,0;5.3349,-16.6374,0;.8675,1.5129,0;5.4255,-13.3464,0;2.8395,-13.6182,0;5.5839,-14.8426,0;2.9956,-15.1146,0;5.1895,-11.112,0;5.6815,-2.4691,0;4.8202,-2.5596,0;4.7492,-9.4289,0;5.127,-9.9489,0;3.3112,-3.4445,0;3.9225,-3.7167,0;4.4356,-6.4453,0;4.8134,-6.9654,0;4.8998,-7.7872,0;4.6384,-8.3744,0;1.8712,-10.1735,0;1.4934,-9.6535,0;1.407,-8.8317,0;1.6684,-8.2444,0;1.5576,-7.1899,0;1.1798,-6.6699,0;1.9876,-4.128,0;2.4353,-3.6307,0;1.0934,-5.8481,0;1.3549,-5.2609,0;-.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;4.3003,-5.1577,0;2.9443,-6.3204,0;3.3625,-10.2985,0;4.067,-8.7162,0;3.7721,-5.6837,0;6.0917,-4.621,0;6.4984,-3.7074,0;6.7518,-4.3676,0;3.2534,-12.1809,0;2.2831,-11.939,0;2.6473,-12.5451,0;1.2296,-11.4663,0;1.2994,-10.4688,0;.7657,-10.9327,0;2.5978,-9.5574,0;3.0045,-8.6438,0;2.3444,-8.8972,0;3.709,-7.0615,0;3.3023,-7.9751,0;3.9624,-7.7216,0;1.3013,-6.9375,0;.8946,-7.851,0;.6412,-7.1909,0;1.3675,-2.2475,0;.3675,-2.2475,0;.3675,-3.2475,0;1.3675,-3.2475,0;.4345,-4.4975,0;5.3872,-17.1347,0;
Duplicates	DB15193_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15193_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15193_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15193_p0.sdf