CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199029_t0 (2541974)

Formula C₃₅H₃₁ClN₂O₈

MW 643.09

InChIKey PNLDYELAZBAHDE-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.25

logP 7.2886

PSA 136.65

MR 174.243

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.78392

PM7_Total_Energy_ev -7715.09814

PM7_Electronic_Energy_ev -84113.22576

PM7_Dipole_Debye 6.84996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.409

PM7_LUMO_Energy_ev -1.216

PM7_COSMO_Area_square_ang 538.66

PM7_COSMO_Volue_cubic_ang 748.39

PM7_Electron_Affinity_ev 1.216

PM7_Ionization_Energy_ev 8.409

PM7_Energy_Gap_ev 7.193

PM7_Global_Hardness_ev 3.5965

PM7_Global_Softness_ev 0.27804810232170163

PM7_Chemical_Potential_ev -4.8125

PM7_Electronigativity_ev 4.8125

PM7_Back_Donation_Energy_ev -0.899125

PM7_Electrophilicity_ev 3.219818747393299

OPENEYE_Name [3-(hydroxymethyl)-5-methyl-2-[(4-nitrophenyl)methoxy]phenyl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetate

SMILES c1cc(ccc1C(=O)n2c3ccc(cc3c(c2C)CC(=O)OCc4cc(cc(c4OCc5ccc(cc5)[N+](=O)[O-])CO)C)OC)Cl

Canonical_SMILES COc1ccc2c(c1)c(CC(=O)OCc1cc(C)cc(c1OCc1ccc(cc1)[N](=O)O)CO)c(n2C(=O)c1ccc(cc1)Cl)C

InChI 1/C35H31ClN2O8/c1-21-14-25(18-39)34(46-19-23-4-10-28(11-5-23)38(42)43)26(15-21)20-45-33(40)17-30-22(2)37(32-13-12-29(44-3)16-31(30)32)35(41)24-6-8-27(36)9-7-24/h4-16,39H,17-20H2,1-3H3

InChI_3D 1S/C35H32ClN2O8/c1-21-14-25(18-39)34(46-19-23-4-10-28(11-5-23)38(42)43)26(15-21)20-45-33(40)17-30-22(2)37(32-13-12-29(44-3)16-31(30)32)35(41)24-6-8-27(36)9-7-24/h4-16,39H,17-20H2,1-3H3,(H,42,43)

AuxInfo 1/0/N:29,30,31,3,4,1,2,9,10,6,7,8,5,12,13,11,32,34,33,35,17,26,16,15,18,19,25,22,23,20,14,21,28,24,27,46,36,37,42,40,39,38,41,43,45,44/E:(4,5)(6,7)(8,9)(10,11)(42,43)/CRV:38.5/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d3;s4;d5;d1;s2;;;;s11;s1d2;s3d4;d12s13;s12;d13;s14;s5d14;s6d7;s8d11;d18s19;s9d10;d20;s15;;s17;s26;;s20s28;s16;s18;s19;s21s26s27;s22;s37;d27;d28;d37;s34;s23s31;s24s33;s28s35;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s42;/rC:2.8772,4.6746,0;1.5879,3.5136,0;-.7544,-5.7924,0;.4028,-4.4997,0;.868,1.5138,0;-1.5033,-5.122,0;-.3461,-3.8293,0;0,1.0058,0;2.2046,5.4216,0;.9152,4.2606,0;.868,-.4978,0;3.8886,-6.7642,0;4.2444,-5.066,0;1.736,-.0012,0;2.5654,3.7244,0;.1949,-5.4779,0;4.5534,-6.0171,0;2.9047,-6.558,0;3.2605,-4.8599,0;2.6938,-.3125,0;1.736,1.0058,0;-1.303,-4.137,0;;2.5857,-5.6048,0;1.2202,5.2184,0;3.2858,.5023,0;3.2346,2.9813,0;3.3117,-2.2146,0;5.5321,-6.2222,0;4.2858,.5024,0;-.8639,-1.5013,0;3.0028,-1.2636,0;.94,-6.1449,0;1.7414,-7.8654,0;2.9515,-3.9088,0;2.6938,1.3169,0;-2.0481,-3.47,0;-2.9983,-3.7818,0;4.2127,3.1892,0;4.2899,-2.4226,0;-1.843,-2.4913,0;1.0766,-8.6124,0;-.8653,-.5013,0;1.607,-5.3998,0;2.6426,-2.9578,0;.551,5.9615,0;3.3664,4.7778,0;1.434,3.0379,0;-.8562,-6.282,0;.8781,-4.3445,0;.868,2.0138,0;-1.9779,-5.2793,0;-.2422,-3.3402,0;-.4337,1.2545,0;2.3605,5.8967,0;.4265,4.1552,0;.8677,-.9978,0;4.0451,-7.239,0;4.5784,-4.694,0;5.6347,-5.7328,0;5.4296,-6.7116,0;6.0215,-6.3247,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;2.5272,-1.4181,0;3.4783,-1.1091,0;.6065,-6.5174,0;1.3125,-6.4783,0;2.1149,-8.1977,0;1.3678,-7.533,0;3.4271,-3.7543,0;2.476,-4.0633,0;1.2339,-9.087,0;

Duplicates CHEMBL5199029_t0;CHEMBL5199029_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199029_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199029_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199029_t0.sdf

Formula	C₃₅H₃₁ClN₂O₈
MW	643.09
InChIKey	PNLDYELAZBAHDE-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.25
logP	7.2886
PSA	136.65
MR	174.243
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.78392
PM7_Total_Energy_ev	-7715.09814
PM7_Electronic_Energy_ev	-84113.22576
PM7_Dipole_Debye	6.84996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.409
PM7_LUMO_Energy_ev	-1.216
PM7_COSMO_Area_square_ang	538.66
PM7_COSMO_Volue_cubic_ang	748.39
PM7_Electron_Affinity_ev	1.216
PM7_Ionization_Energy_ev	8.409
PM7_Energy_Gap_ev	7.193
PM7_Global_Hardness_ev	3.5965
PM7_Global_Softness_ev	0.27804810232170163
PM7_Chemical_Potential_ev	-4.8125
PM7_Electronigativity_ev	4.8125
PM7_Back_Donation_Energy_ev	-0.899125
PM7_Electrophilicity_ev	3.219818747393299
OPENEYE_Name	[3-(hydroxymethyl)-5-methyl-2-[(4-nitrophenyl)methoxy]phenyl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetate
SMILES	c1cc(ccc1C(=O)n2c3ccc(cc3c(c2C)CC(=O)OCc4cc(cc(c4OCc5ccc(cc5)[N+](=O)[O-])CO)C)OC)Cl
Canonical_SMILES	COc1ccc2c(c1)c(CC(=O)OCc1cc(C)cc(c1OCc1ccc(cc1)[N](=O)O)CO)c(n2C(=O)c1ccc(cc1)Cl)C
InChI	1/C35H31ClN2O8/c1-21-14-25(18-39)34(46-19-23-4-10-28(11-5-23)38(42)43)26(15-21)20-45-33(40)17-30-22(2)37(32-13-12-29(44-3)16-31(30)32)35(41)24-6-8-27(36)9-7-24/h4-16,39H,17-20H2,1-3H3
InChI_3D	1S/C35H32ClN2O8/c1-21-14-25(18-39)34(46-19-23-4-10-28(11-5-23)38(42)43)26(15-21)20-45-33(40)17-30-22(2)37(32-13-12-29(44-3)16-31(30)32)35(41)24-6-8-27(36)9-7-24/h4-16,39H,17-20H2,1-3H3,(H,42,43)
AuxInfo	1/0/N:29,30,31,3,4,1,2,9,10,6,7,8,5,12,13,11,32,34,33,35,17,26,16,15,18,19,25,22,23,20,14,21,28,24,27,46,36,37,42,40,39,38,41,43,45,44/E:(4,5)(6,7)(8,9)(10,11)(42,43)/CRV:38.5/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d3;s4;d5;d1;s2;;;;s11;s1d2;s3d4;d12s13;s12;d13;s14;s5d14;s6d7;s8d11;d18s19;s9d10;d20;s15;;s17;s26;;s20s28;s16;s18;s19;s21s26s27;s22;s37;d27;d28;d37;s34;s23s31;s24s33;s28s35;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s42;/rC:2.8772,4.6746,0;1.5879,3.5136,0;-.7544,-5.7924,0;.4028,-4.4997,0;.868,1.5138,0;-1.5033,-5.122,0;-.3461,-3.8293,0;0,1.0058,0;2.2046,5.4216,0;.9152,4.2606,0;.868,-.4978,0;3.8886,-6.7642,0;4.2444,-5.066,0;1.736,-.0012,0;2.5654,3.7244,0;.1949,-5.4779,0;4.5534,-6.0171,0;2.9047,-6.558,0;3.2605,-4.8599,0;2.6938,-.3125,0;1.736,1.0058,0;-1.303,-4.137,0;;2.5857,-5.6048,0;1.2202,5.2184,0;3.2858,.5023,0;3.2346,2.9813,0;3.3117,-2.2146,0;5.5321,-6.2222,0;4.2858,.5024,0;-.8639,-1.5013,0;3.0028,-1.2636,0;.94,-6.1449,0;1.7414,-7.8654,0;2.9515,-3.9088,0;2.6938,1.3169,0;-2.0481,-3.47,0;-2.9983,-3.7818,0;4.2127,3.1892,0;4.2899,-2.4226,0;-1.843,-2.4913,0;1.0766,-8.6124,0;-.8653,-.5013,0;1.607,-5.3998,0;2.6426,-2.9578,0;.551,5.9615,0;3.3664,4.7778,0;1.434,3.0379,0;-.8562,-6.282,0;.8781,-4.3445,0;.868,2.0138,0;-1.9779,-5.2793,0;-.2422,-3.3402,0;-.4337,1.2545,0;2.3605,5.8967,0;.4265,4.1552,0;.8677,-.9978,0;4.0451,-7.239,0;4.5784,-4.694,0;5.6347,-5.7328,0;5.4296,-6.7116,0;6.0215,-6.3247,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;2.5272,-1.4181,0;3.4783,-1.1091,0;.6065,-6.5174,0;1.3125,-6.4783,0;2.1149,-8.1977,0;1.3678,-7.533,0;3.4271,-3.7543,0;2.476,-4.0633,0;1.2339,-9.087,0;
Duplicates	CHEMBL5199029_t0;CHEMBL5199029_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199029_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199029_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199029_t0.sdf