CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187609_s0_p0_t0 (2529529)

Formula C₃₆H₄₄N₄O₄S

MW 628.83

InChIKey FXJGVJFFASOSKM-XOCRAWSFNA-O

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 95

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 8.62

logP 8.5857

PSA 111.06

MR 190.492

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.52167

PM7_Total_Energy_ev -7116.32171

PM7_Electronic_Energy_ev -78283.00438

PM7_Dipole_Debye 2.18733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.502

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 630.01

PM7_COSMO_Volue_cubic_ang 777.61

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 8.502

PM7_Energy_Gap_ev 7.699

PM7_Global_Hardness_ev 3.8495

PM7_Global_Softness_ev 0.25977399662293804

PM7_Chemical_Potential_ev -4.6525

PM7_Electronigativity_ev 4.6525

PM7_Back_Donation_Energy_ev -0.962375

PM7_Electrophilicity_ev 2.81150230549422

OPENEYE_Name [2,6-dimethoxy-4-[4-phenyl-5-(2-thienyl)imidazol-1-ium-3-id-2-yl]phenyl] (2~{S},6~{S})-2,6-diethyl-4-(1-piperidyl)piperidine-1-carboxylate

SMILES c1ccc(cc1)c2c([nH+]c([n-]2)c3cc(c(c(c3)OC)OC(=O)N4C(CC(CC4CC)N5CCCCC5)CC)OC)c6cccs6

Canonical_SMILES CC[C@H]1C[C@H](C[C@@H](N1C(=O)Oc1c(OC)cc(cc1OC)c1[nH]c(c([nH]1)c1ccccc1)c1cccs1)CC)N1CCCCC1

InChI 1/C36H43N4O4S/c1-5-26-22-28(39-17-11-8-12-18-39)23-27(6-2)40(26)36(41)44-34-29(42-3)20-25(21-30(34)43-4)35-37-32(24-14-9-7-10-15-24)33(38-35)31-16-13-19-45-31/h7,9-10,13-16,19-21,26-28H,5-6,8,11-12,17-18,22-23H2,1-4H3/q-1/p+1/fC36H44N4O4S/h38H/q

InChI_3D 1S/C36H45N4O4S/c1-5-26-22-28(39-17-11-8-12-18-39)23-27(6-2)40(26)36(41)44-34-29(42-3)20-25(21-30(34)43-4)35-37-32(24-14-9-7-10-15-24)33(38-35)31-16-13-19-45-31/h7,9-10,13-16,19-21,26-28,37-38H,5-6,8,11-12,17-18,22-23H2,1-4H3/t26-,27-/m0/s1

AuxInfo 1/1/N:31,32,33,34,35,36,1,21,2,3,22,23,4,5,6,7,26,27,10,8,9,24,25,11,12,29,30,28,13,14,18,16,17,15,19,20,37,38,40,39,41,43,44,42,45/E:(1,2)(3,4)(5,6)(9,10)(11,12)(14,15)(17,18)(20,21)(22,23)(26,27)(29,30)(42,43)/F:m/E:m/CRV:37-1/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-N+NNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;;;d4;d5s6;d8s9;s8;d9;d13s14;s11;d16;d7s17;s12;;;s21;s21;;;s22;s23;s24s25;s24;s25;;;;;s29s31;s30s32;s16s19;s17d19;s20s29s30;s26s27s28;d20;s15s20;s13s33;s14s34;s10s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s38;/rC:-5.0291,15.3383,0;-5.8603,14.7824,0;-4.1295,14.9017,0;-8.1242,11.0791,0;-5.7912,13.7795,0;-4.0603,13.8989,0;-7.2755,10.5473,0;-3.8684,8.3773,0;-2.5382,9.4913,0;-7.8785,12.0484,0;-4.8908,13.3327,0;-3.5227,9.3157,0;-3.223,7.6067,0;-1.8928,8.7206,0;-2.2319,7.7744,0;-4.7704,11.5869,0;-5.5363,10.9438,0;-6.5059,11.1883,0;-4.1648,10.0824,0;-1.9328,6.0684,0;;-.8675,.4975,0;.8675,.4975,0;.3457,4.6988,0;-.9845,3.5848,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.7604,0;-.2997,5.4694,0;-1.6299,4.3555,0;2.0859,6.8375,0;-3.3954,2.2471,0;-4.5542,6.4985,0;-.2641,8.1314,0;1.2184,6.34,0;-2.7534,3.0138,0;-3.9224,11.0542,0;-5.1669,10.0142,0;-1.2908,5.3017,0;0,2.0104,0;-2.9178,5.8957,0;-1.5899,7.0077,0;-3.5687,6.6683,0;-.9084,8.8962,0;-6.8807,12.1204,0;-5.0635,15.8372,0;-6.3092,15.0026,0;-3.7151,15.1815,0;-8.5883,10.893,0;-6.2068,13.5016,0;-3.6105,13.6806,0;-7.2419,10.0485,0;-4.361,8.2917,0;-2.3674,9.9612,0;-8.1995,12.4317,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;.7779,4.4475,0;.6678,5.0812,0;-1.4175,3.3348,0;-.813,3.1152,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.4922,3.6726,0;-.4684,5.9401,0;-2.0636,4.6042,0;2.3346,6.4037,0;1.8371,7.2712,0;2.5196,7.0862,0;-3.0121,1.9261,0;-3.7788,2.5681,0;-3.7165,1.8638,0;-4.6391,6.9913,0;-5.0469,6.4136,0;-4.4693,6.0058,0;-.6464,7.8093,0;.1183,8.4536,0;.0581,7.7491,0;1.4671,5.9062,0;.9697,6.7737,0;-3.1368,3.3348,0;-2.3701,2.6928,0;-5.4335,9.5912,0;

Duplicates CHEMBL5187609_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187609_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187609_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187609_s0_p0_t0.sdf

Formula	C₃₆H₄₄N₄O₄S
MW	628.83
InChIKey	FXJGVJFFASOSKM-XOCRAWSFNA-O
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	95
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	8.62
logP	8.5857
PSA	111.06
MR	190.492
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.52167
PM7_Total_Energy_ev	-7116.32171
PM7_Electronic_Energy_ev	-78283.00438
PM7_Dipole_Debye	2.18733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.502
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	630.01
PM7_COSMO_Volue_cubic_ang	777.61
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	8.502
PM7_Energy_Gap_ev	7.699
PM7_Global_Hardness_ev	3.8495
PM7_Global_Softness_ev	0.25977399662293804
PM7_Chemical_Potential_ev	-4.6525
PM7_Electronigativity_ev	4.6525
PM7_Back_Donation_Energy_ev	-0.962375
PM7_Electrophilicity_ev	2.81150230549422
OPENEYE_Name	[2,6-dimethoxy-4-[4-phenyl-5-(2-thienyl)imidazol-1-ium-3-id-2-yl]phenyl] (2~{S},6~{S})-2,6-diethyl-4-(1-piperidyl)piperidine-1-carboxylate
SMILES	c1ccc(cc1)c2c([nH+]c([n-]2)c3cc(c(c(c3)OC)OC(=O)N4C(CC(CC4CC)N5CCCCC5)CC)OC)c6cccs6
Canonical_SMILES	CC[C@H]1C[C@H](C[C@@H](N1C(=O)Oc1c(OC)cc(cc1OC)c1[nH]c(c([nH]1)c1ccccc1)c1cccs1)CC)N1CCCCC1
InChI	1/C36H43N4O4S/c1-5-26-22-28(39-17-11-8-12-18-39)23-27(6-2)40(26)36(41)44-34-29(42-3)20-25(21-30(34)43-4)35-37-32(24-14-9-7-10-15-24)33(38-35)31-16-13-19-45-31/h7,9-10,13-16,19-21,26-28H,5-6,8,11-12,17-18,22-23H2,1-4H3/q-1/p+1/fC36H44N4O4S/h38H/q
InChI_3D	1S/C36H45N4O4S/c1-5-26-22-28(39-17-11-8-12-18-39)23-27(6-2)40(26)36(41)44-34-29(42-3)20-25(21-30(34)43-4)35-37-32(24-14-9-7-10-15-24)33(38-35)31-16-13-19-45-31/h7,9-10,13-16,19-21,26-28,37-38H,5-6,8,11-12,17-18,22-23H2,1-4H3/t26-,27-/m0/s1
AuxInfo	1/1/N:31,32,33,34,35,36,1,21,2,3,22,23,4,5,6,7,26,27,10,8,9,24,25,11,12,29,30,28,13,14,18,16,17,15,19,20,37,38,40,39,41,43,44,42,45/E:(1,2)(3,4)(5,6)(9,10)(11,12)(14,15)(17,18)(20,21)(22,23)(26,27)(29,30)(42,43)/F:m/E:m/CRV:37-1/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-N+NNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;;;d4;d5s6;d8s9;s8;d9;d13s14;s11;d16;d7s17;s12;;;s21;s21;;;s22;s23;s24s25;s24;s25;;;;;s29s31;s30s32;s16s19;s17d19;s20s29s30;s26s27s28;d20;s15s20;s13s33;s14s34;s10s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s38;/rC:-5.0291,15.3383,0;-5.8603,14.7824,0;-4.1295,14.9017,0;-8.1242,11.0791,0;-5.7912,13.7795,0;-4.0603,13.8989,0;-7.2755,10.5473,0;-3.8684,8.3773,0;-2.5382,9.4913,0;-7.8785,12.0484,0;-4.8908,13.3327,0;-3.5227,9.3157,0;-3.223,7.6067,0;-1.8928,8.7206,0;-2.2319,7.7744,0;-4.7704,11.5869,0;-5.5363,10.9438,0;-6.5059,11.1883,0;-4.1648,10.0824,0;-1.9328,6.0684,0;;-.8675,.4975,0;.8675,.4975,0;.3457,4.6988,0;-.9845,3.5848,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.7604,0;-.2997,5.4694,0;-1.6299,4.3555,0;2.0859,6.8375,0;-3.3954,2.2471,0;-4.5542,6.4985,0;-.2641,8.1314,0;1.2184,6.34,0;-2.7534,3.0138,0;-3.9224,11.0542,0;-5.1669,10.0142,0;-1.2908,5.3017,0;0,2.0104,0;-2.9178,5.8957,0;-1.5899,7.0077,0;-3.5687,6.6683,0;-.9084,8.8962,0;-6.8807,12.1204,0;-5.0635,15.8372,0;-6.3092,15.0026,0;-3.7151,15.1815,0;-8.5883,10.893,0;-6.2068,13.5016,0;-3.6105,13.6806,0;-7.2419,10.0485,0;-4.361,8.2917,0;-2.3674,9.9612,0;-8.1995,12.4317,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;.7779,4.4475,0;.6678,5.0812,0;-1.4175,3.3348,0;-.813,3.1152,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.4922,3.6726,0;-.4684,5.9401,0;-2.0636,4.6042,0;2.3346,6.4037,0;1.8371,7.2712,0;2.5196,7.0862,0;-3.0121,1.9261,0;-3.7788,2.5681,0;-3.7165,1.8638,0;-4.6391,6.9913,0;-5.0469,6.4136,0;-4.4693,6.0058,0;-.6464,7.8093,0;.1183,8.4536,0;.0581,7.7491,0;1.4671,5.9062,0;.9697,6.7737,0;-3.1368,3.3348,0;-2.3701,2.6928,0;-5.4335,9.5912,0;
Duplicates	CHEMBL5187609_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187609_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187609_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187609_s0_p0_t0.sdf