CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195198_s0_p0 (2537884)

Formula C₄₂H₆₄N₂O₄S

MW 693.04

InChIKey UNMCNDNHGLPFNF-QZXCXCNPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 49

Number_Rings 8

Number_Bonds 120

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 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.53

logP 8.9392

PSA 95.09

MR 205.021

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.99442

PM7_Total_Energy_ev -7751.70794

PM7_Electronic_Energy_ev -99222.21697

PM7_Dipole_Debye 5.52947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.775

PM7_LUMO_Energy_ev 0.298

PM7_COSMO_Area_square_ang 645.85

PM7_COSMO_Volue_cubic_ang 884.2

PM7_Electron_Affinity_ev -0.298

PM7_Ionization_Energy_ev 8.775

PM7_Energy_Gap_ev 9.073

PM7_Global_Hardness_ev 4.5365

PM7_Global_Softness_ev 0.22043425548330212

PM7_Chemical_Potential_ev -4.2385

PM7_Electronigativity_ev 4.2385

PM7_Back_Donation_Energy_ev -1.134125

PM7_Electrophilicity_ev 1.9800377218119696

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)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]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid

SMILES C1=C(C(C2CCC3(C(C2(C1)C)CCC4C3(CCC5(C4C(CC5)C(=C)C)NCCN6CCS(=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)NCCN1CCS(=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/h45H

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)/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:5,35,36,37,38,39,40,11,12,10,1,13,8,14,16,15,17,42,41,18,19,20,21,2,9,6,4,23,22,25,3,26,27,28,24,29,7,30,31,32,33,34,44,43,48,45,46,47,49/E:(3,4)(20,21)(22,23)(47,48)/CRV:49.6/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s48;/rC:4.7328,-10.9086,0;3.3636,-13.906,0;3.9238,-11.4964,0;4.1067,-13.2368,0;5.277,-2.7629,0;5.3815,-3.7575,0;5.187,-16.1879,0;4.6283,-9.9141,0;4.9727,-13.7369,0;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;3.7703,-14.8195,0;3.9657,-4.7861,0;4.358,-15.6286,0;4.7648,-14.715,0;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;5.1171,-17.1854,0;.2232,2.2777,0;1.5118,2.2777,0;6.0858,-15.7496,0;.8675,1.5129,0;5.1895,-11.112,0;2.8745,-13.8021,0;5.6815,-2.4691,0;4.8202,-2.5596,0;4.7492,-9.4289,0;5.127,-9.9489,0;5.1761,-13.2801,0;5.4482,-13.8914,0;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;3.3372,-15.0695,0;4.3003,-5.1577,0;4.0106,-15.9883,0;5.2403,-14.8695,0;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;6.5003,-16.0292,0;

Duplicates CHEMBL5195198_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195198_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195198_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195198_s0_p0.sdf

Formula	C₄₂H₆₄N₂O₄S
MW	693.04
InChIKey	UNMCNDNHGLPFNF-QZXCXCNPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	49
Number_Rings	8
Number_Bonds	120
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	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.53
logP	8.9392
PSA	95.09
MR	205.021
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.99442
PM7_Total_Energy_ev	-7751.70794
PM7_Electronic_Energy_ev	-99222.21697
PM7_Dipole_Debye	5.52947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.775
PM7_LUMO_Energy_ev	0.298
PM7_COSMO_Area_square_ang	645.85
PM7_COSMO_Volue_cubic_ang	884.2
PM7_Electron_Affinity_ev	-0.298
PM7_Ionization_Energy_ev	8.775
PM7_Energy_Gap_ev	9.073
PM7_Global_Hardness_ev	4.5365
PM7_Global_Softness_ev	0.22043425548330212
PM7_Chemical_Potential_ev	-4.2385
PM7_Electronigativity_ev	4.2385
PM7_Back_Donation_Energy_ev	-1.134125
PM7_Electrophilicity_ev	1.9800377218119696
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)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]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid
SMILES	C1=C(C(C2CCC3(C(C2(C1)C)CCC4C3(CCC5(C4C(CC5)C(=C)C)NCCN6CCS(=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)NCCN1CCS(=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/h45H
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)/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:5,35,36,37,38,39,40,11,12,10,1,13,8,14,16,15,17,42,41,18,19,20,21,2,9,6,4,23,22,25,3,26,27,28,24,29,7,30,31,32,33,34,44,43,48,45,46,47,49/E:(3,4)(20,21)(22,23)(47,48)/CRV:49.6/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s48;/rC:4.7328,-10.9086,0;3.3636,-13.906,0;3.9238,-11.4964,0;4.1067,-13.2368,0;5.277,-2.7629,0;5.3815,-3.7575,0;5.187,-16.1879,0;4.6283,-9.9141,0;4.9727,-13.7369,0;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;3.7703,-14.8195,0;3.9657,-4.7861,0;4.358,-15.6286,0;4.7648,-14.715,0;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;5.1171,-17.1854,0;.2232,2.2777,0;1.5118,2.2777,0;6.0858,-15.7496,0;.8675,1.5129,0;5.1895,-11.112,0;2.8745,-13.8021,0;5.6815,-2.4691,0;4.8202,-2.5596,0;4.7492,-9.4289,0;5.127,-9.9489,0;5.1761,-13.2801,0;5.4482,-13.8914,0;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;3.3372,-15.0695,0;4.3003,-5.1577,0;4.0106,-15.9883,0;5.2403,-14.8695,0;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;6.5003,-16.0292,0;
Duplicates	CHEMBL5195198_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195198_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195198_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195198_s0_p0.sdf