CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197928_t1 (2540833)

Formula C₃₁H₄₁N₃O₄S

MW 551.74

InChIKey GERMWJGBJKMKAU-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.06

logP 5.7787

PSA 130.47

MR 154.504

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.3709

PM7_Total_Energy_ev -6276.86468

PM7_Electronic_Energy_ev -70608.13451

PM7_Dipole_Debye 5.42369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.556

PM7_LUMO_Energy_ev -0.639

PM7_COSMO_Area_square_ang 489.13

PM7_COSMO_Volue_cubic_ang 685.65

PM7_Electron_Affinity_ev 0.639

PM7_Ionization_Energy_ev 8.556

PM7_Energy_Gap_ev 7.917

PM7_Global_Hardness_ev 3.9585

PM7_Global_Softness_ev 0.2526209422761147

PM7_Chemical_Potential_ev -4.5975

PM7_Electronigativity_ev 4.5975

PM7_Back_Donation_Energy_ev -0.989625

PM7_Electrophilicity_ev 2.669825217885563

OPENEYE_Name [(1~{S},2~{R},3~{S},4~{S},6~{R},7~{R},8~{R},14~{R})-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyl-6-tricyclo[5.4.3.0^{1,8}]tetradecanyl] 2-[[5-(p-tolyl)-1~{H}-1,2,4-triazol-3-yl]sulfanyl]acetate

SMILES c1cc(ccc1c2[nH]nc(n2)SCC(=O)OC3CC(C(C(C45CCC(=O)C4C3(C(CC5)C)C)C)O)(C=C)C)C

Canonical_SMILES C=C[C@]1(C)C[C@@H](OC(=O)CSc2n[nH]c(n2)c2ccc(cc2)C)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3

InChI 1/C31H41N3O4S/c1-7-29(5)16-23(30(6)19(3)12-14-31(20(4)26(29)37)15-13-22(35)25(30)31)38-24(36)17-39-28-32-27(33-34-28)21-10-8-18(2)9-11-21/h7-11,19-20,23,25-26,37H,1,12-17H2,2-6H3,(H,32,33,34)/f/h33H

InChI_3D 1S/C31H41N3O4S/c1-7-29(5)16-23(30(6)19(3)12-14-31(20(4)26(29)37)15-13-22(35)25(30)31)38-24(36)17-39-28-32-27(33-34-28)21-10-8-18(2)9-11-21/h7-11,19-20,23,25-26,37H,1,12-17H2,2-6H3,(H,32,33,34)/t19-,20+,23-,25+,26+,29-,30+,31+/m1/s1

AuxInfo 1/1/N:10,26,27,28,29,30,11,3,4,1,2,15,13,16,14,17,31,6,19,20,5,9,21,12,18,22,7,8,23,25,24,34,32,33,35,36,37,38,39/E:(8,9)(10,11)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;d10;;s9;s13;;s15;;s9;s15;;s17;s20;s11s17s22;s14s16s18s20;s18s19s21;s6;s19;s20;s23;s25;s12;s7;d8s32;d7s8;d9;d12;s22;s12s21;s8s31;s1;s2;s3;s4;s10;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s37;/rC:-1.6921,-.363,0;-1.1567,1.2873,0;-2.6483,-.0528,0;-2.1128,1.5975,0;-.9512,.3086,0;-2.8634,.9291,0;;1.308,-.9518,0;6.1356,-5.1999,0;8.9543,.39,0;8.1009,-.1313,0;3.8841,-1.5549,0;6.9369,-5.8833,0;7.8343,-5.3323,0;7.6942,-2.5206,0;8.1505,-3.4749,0;7.1172,-1.6308,0;6.5379,-4.2268,0;6.6447,-2.4415,0;8.4579,-3.8159,0;6.2115,-2.1838,0;8.7027,-2.7875,0;8.1444,-1.8808,0;7.5878,-4.3086,0;6.0816,-3.2726,0;-3.8146,1.2377,0;5.0483,-1.7246,0;10.2077,-3.7879,0;9.1031,-1.5964,0;4.3549,-3.5577,0;2.8895,-1.6582,0;.8073,.5908,0;1.6198,0,0;.3065,-.9518,0;5.1634,-5.434,0;4.2919,-.6418,0;9.9047,-1.5156,0;4.4709,-2.3646,0;1.8948,-1.7615,0;-1.5873,-.8519,0;-.7847,1.6215,0;-3.0187,-.3886,0;-2.2155,2.0869,0;8.9419,.8899,0;9.3934,.1509,0;7.6619,.1079,0;7.2416,-6.2797,0;6.5745,-6.2278,0;8.3055,-5.1651,0;8.0499,-5.7835,0;7.645,-2.023,0;8.1757,-2.3861,0;8.5565,-3.1831,0;8.5092,-3.8232,0;6.7552,-1.2859,0;7.3569,-1.192,0;6.8208,-3.8145,0;6.7678,-1.9569,0;8.5892,-4.2984,0;6.0515,-1.7101,0;9.1426,-3.0252,0;-3.9689,.7621,0;-3.6603,1.7133,0;-4.2902,1.392,0;4.8435,-2.1807,0;5.2531,-1.2685,0;4.5922,-1.5198,0;10.1997,-3.288,0;10.2157,-4.2879,0;10.7076,-3.78,0;8.9609,-1.117,0;9.2453,-2.0757,0;9.5824,-1.4542,0;4.4364,-4.0511,0;4.2735,-3.0644,0;3.8616,-3.6392,0;2.8378,-1.1609,0;2.9411,-2.1555,0;.8065,1.0908,0;10.3911,-1.6313,0;

Duplicates CHEMBL5197928_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197928_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197928_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197928_t1.sdf

Formula	C₃₁H₄₁N₃O₄S
MW	551.74
InChIKey	GERMWJGBJKMKAU-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.06
logP	5.7787
PSA	130.47
MR	154.504
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.3709
PM7_Total_Energy_ev	-6276.86468
PM7_Electronic_Energy_ev	-70608.13451
PM7_Dipole_Debye	5.42369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.556
PM7_LUMO_Energy_ev	-0.639
PM7_COSMO_Area_square_ang	489.13
PM7_COSMO_Volue_cubic_ang	685.65
PM7_Electron_Affinity_ev	0.639
PM7_Ionization_Energy_ev	8.556
PM7_Energy_Gap_ev	7.917
PM7_Global_Hardness_ev	3.9585
PM7_Global_Softness_ev	0.2526209422761147
PM7_Chemical_Potential_ev	-4.5975
PM7_Electronigativity_ev	4.5975
PM7_Back_Donation_Energy_ev	-0.989625
PM7_Electrophilicity_ev	2.669825217885563
OPENEYE_Name	[(1~{S},2~{R},3~{S},4~{S},6~{R},7~{R},8~{R},14~{R})-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyl-6-tricyclo[5.4.3.0^{1,8}]tetradecanyl] 2-[[5-(p-tolyl)-1~{H}-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILES	c1cc(ccc1c2[nH]nc(n2)SCC(=O)OC3CC(C(C(C45CCC(=O)C4C3(C(CC5)C)C)C)O)(C=C)C)C
Canonical_SMILES	C=C[C@]1(C)C[C@@H](OC(=O)CSc2n[nH]c(n2)c2ccc(cc2)C)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3
InChI	1/C31H41N3O4S/c1-7-29(5)16-23(30(6)19(3)12-14-31(20(4)26(29)37)15-13-22(35)25(30)31)38-24(36)17-39-28-32-27(33-34-28)21-10-8-18(2)9-11-21/h7-11,19-20,23,25-26,37H,1,12-17H2,2-6H3,(H,32,33,34)/f/h33H
InChI_3D	1S/C31H41N3O4S/c1-7-29(5)16-23(30(6)19(3)12-14-31(20(4)26(29)37)15-13-22(35)25(30)31)38-24(36)17-39-28-32-27(33-34-28)21-10-8-18(2)9-11-21/h7-11,19-20,23,25-26,37H,1,12-17H2,2-6H3,(H,32,33,34)/t19-,20+,23-,25+,26+,29-,30+,31+/m1/s1
AuxInfo	1/1/N:10,26,27,28,29,30,11,3,4,1,2,15,13,16,14,17,31,6,19,20,5,9,21,12,18,22,7,8,23,25,24,34,32,33,35,36,37,38,39/E:(8,9)(10,11)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;d10;;s9;s13;;s15;;s9;s15;;s17;s20;s11s17s22;s14s16s18s20;s18s19s21;s6;s19;s20;s23;s25;s12;s7;d8s32;d7s8;d9;d12;s22;s12s21;s8s31;s1;s2;s3;s4;s10;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s37;/rC:-1.6921,-.363,0;-1.1567,1.2873,0;-2.6483,-.0528,0;-2.1128,1.5975,0;-.9512,.3086,0;-2.8634,.9291,0;;1.308,-.9518,0;6.1356,-5.1999,0;8.9543,.39,0;8.1009,-.1313,0;3.8841,-1.5549,0;6.9369,-5.8833,0;7.8343,-5.3323,0;7.6942,-2.5206,0;8.1505,-3.4749,0;7.1172,-1.6308,0;6.5379,-4.2268,0;6.6447,-2.4415,0;8.4579,-3.8159,0;6.2115,-2.1838,0;8.7027,-2.7875,0;8.1444,-1.8808,0;7.5878,-4.3086,0;6.0816,-3.2726,0;-3.8146,1.2377,0;5.0483,-1.7246,0;10.2077,-3.7879,0;9.1031,-1.5964,0;4.3549,-3.5577,0;2.8895,-1.6582,0;.8073,.5908,0;1.6198,0,0;.3065,-.9518,0;5.1634,-5.434,0;4.2919,-.6418,0;9.9047,-1.5156,0;4.4709,-2.3646,0;1.8948,-1.7615,0;-1.5873,-.8519,0;-.7847,1.6215,0;-3.0187,-.3886,0;-2.2155,2.0869,0;8.9419,.8899,0;9.3934,.1509,0;7.6619,.1079,0;7.2416,-6.2797,0;6.5745,-6.2278,0;8.3055,-5.1651,0;8.0499,-5.7835,0;7.645,-2.023,0;8.1757,-2.3861,0;8.5565,-3.1831,0;8.5092,-3.8232,0;6.7552,-1.2859,0;7.3569,-1.192,0;6.8208,-3.8145,0;6.7678,-1.9569,0;8.5892,-4.2984,0;6.0515,-1.7101,0;9.1426,-3.0252,0;-3.9689,.7621,0;-3.6603,1.7133,0;-4.2902,1.392,0;4.8435,-2.1807,0;5.2531,-1.2685,0;4.5922,-1.5198,0;10.1997,-3.288,0;10.2157,-4.2879,0;10.7076,-3.78,0;8.9609,-1.117,0;9.2453,-2.0757,0;9.5824,-1.4542,0;4.4364,-4.0511,0;4.2735,-3.0644,0;3.8616,-3.6392,0;2.8378,-1.1609,0;2.9411,-2.1555,0;.8065,1.0908,0;10.3911,-1.6313,0;
Duplicates	CHEMBL5197928_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197928_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197928_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197928_t1.sdf