CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199860_p7 (2542858)

Formula C₃₃H₃₁N₄O₃

MW 531.63

InChIKey JNTRZIMHSGJVGO-LLKKWKQANA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4

logP 5.18588

PSA 90.89

MR 161.285

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.66701

PM7_Total_Energy_ev -6094.41806

PM7_Electronic_Energy_ev -59299.69898

PM7_Dipole_Debye 18.67498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.534

PM7_LUMO_Energy_ev -3.77

PM7_COSMO_Area_square_ang 539.23

PM7_COSMO_Volue_cubic_ang 647.38

PM7_Electron_Affinity_ev 3.77

PM7_Ionization_Energy_ev 10.534

PM7_Energy_Gap_ev 6.764

PM7_Global_Hardness_ev 3.382

PM7_Global_Softness_ev 0.29568302779420463

PM7_Chemical_Potential_ev -7.152

PM7_Electronigativity_ev 7.152

PM7_Back_Donation_Energy_ev -0.8455

PM7_Electrophilicity_ev 7.562256652868125

OPENEYE_Name 5-[[2-[[(1~{R},3~{R})-3-hydroxypyrrolidin-1-ium-1-yl]methyl]-5-(4-phenylindoline-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile

SMILES C(#N)c1cc(cnc1)COc2cc(ccc2C[NH+]3CCC(C3)O)C(=O)N4c5cccc(c5CC4)c6ccccc6

Canonical_SMILES N#Cc1cncc(c1)COc1cc(ccc1C[N@H+]1CC[C@H](C1)O)C(=O)N1CCc2c1cccc2c1ccccc1

InChI 1/C33H30N4O3/c34-17-23-15-24(19-35-18-23)22-40-32-16-26(9-10-27(32)20-36-13-11-28(38)21-36)33(39)37-14-12-30-29(7-4-8-31(30)37)25-5-2-1-3-6-25/h1-10,15-16,18-19,28,38H,11-14,20-22H2/p+1/fC33H31N4O3/h36H/q+1

InChI_3D 1S/C33H30N4O3/c34-17-23-15-24(19-35-18-23)22-40-32-16-26(9-10-27(32)20-36-13-11-28(38)21-36)33(39)37-14-12-30-29(7-4-8-31(30)37)25-5-2-1-3-6-25/h1-10,15-16,18-19,28,38H,11-14,20-22H2/p+1/t28-/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,11,9,10,27,26,29,28,12,13,1,14,15,32,30,33,16,22,17,19,21,31,18,20,23,24,25,34,35,37,36,39,38,40/E:(2,3)(5,6)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;d9;s5;;;;;s1d12s14;d6s7;s8s17;s9d13;d18;s10;s12d15;d11s20;s13d21;s19;s20;;s26;s27;;s27s30;s21;s22;t1;d14s15;s23s25s28;s29s30s32;d25;s31;s24s33;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s32;s33;s33;s39;s37;/rC:7.4654,-2.991,0;.8664,-3.5082,0;-.0008,-3.0102,0;1.7342,-3.0112,0;0,1.0058,0;-.0003,-2.005,0;1.7347,-2.006,0;;5.025,3.5825,0;6.0022,3.7947,0;.868,1.5138,0;7.0965,-1.2979,0;5.3883,1.8858,0;5.8104,-2.4626,0;5.4447,-.7666,0;6.793,-2.2508,0;.8675,-1.4978,0;.868,-.4978,0;4.7146,2.6318,0;1.736,-.0012,0;6.6759,3.0486,0;6.4273,-.5548,0;1.736,1.0058,0;6.3724,2.0904,0;3.0028,2.268,0;2.6938,-.3125,0;9.8547,5.1779,0;3.2858,.5023,0;9.0512,4.5827,0;10.3678,3.6393,0;10.6688,4.5946,0;7.6531,3.2609,0;6.735,.3967,0;8.1377,-3.7312,0;5.1312,-1.7216,0;2.6938,1.3169,0;9.3633,3.6323,0;2.3337,3.0111,0;12.2732,3.8959,0;7.0426,1.3483,0;.8662,-4.0082,0;-.4336,-3.2607,0;2.1667,-3.262,0;-.4337,1.2545,0;-.4339,-1.7561,0;2.1686,-1.7575,0;-.4327,-.2506,0;4.6898,3.9535,0;6.1553,4.2706,0;.868,2.0138,0;7.5853,-1.1925,0;5.233,1.4105,0;5.6587,-2.9391,0;5.1102,-.395,0;3.1268,-.5625,0;2.4904,-.7693,0;10.1865,5.5519,0;9.517,5.5466,0;3.6573,.8369,0;3.6574,.1677,0;8.7981,5.0139,0;8.5954,4.377,0;10.3194,3.1416,0;10.8578,3.5394,0;10.9156,5.0294,0;7.7593,2.7722,0;7.547,3.7495,0;7.2107,.2429,0;6.2592,.5506,0;12.6753,4.1931,0;9.4184,3.1353,0;

Duplicates CHEMBL5199860_p7;CHEMBL5201125_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199860_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199860_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199860_p7.sdf

Formula	C₃₃H₃₁N₄O₃
MW	531.63
InChIKey	JNTRZIMHSGJVGO-LLKKWKQANA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4
logP	5.18588
PSA	90.89
MR	161.285
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.66701
PM7_Total_Energy_ev	-6094.41806
PM7_Electronic_Energy_ev	-59299.69898
PM7_Dipole_Debye	18.67498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.534
PM7_LUMO_Energy_ev	-3.77
PM7_COSMO_Area_square_ang	539.23
PM7_COSMO_Volue_cubic_ang	647.38
PM7_Electron_Affinity_ev	3.77
PM7_Ionization_Energy_ev	10.534
PM7_Energy_Gap_ev	6.764
PM7_Global_Hardness_ev	3.382
PM7_Global_Softness_ev	0.29568302779420463
PM7_Chemical_Potential_ev	-7.152
PM7_Electronigativity_ev	7.152
PM7_Back_Donation_Energy_ev	-0.8455
PM7_Electrophilicity_ev	7.562256652868125
OPENEYE_Name	5-[[2-[[(1~{R},3~{R})-3-hydroxypyrrolidin-1-ium-1-yl]methyl]-5-(4-phenylindoline-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile
SMILES	C(#N)c1cc(cnc1)COc2cc(ccc2C[NH+]3CCC(C3)O)C(=O)N4c5cccc(c5CC4)c6ccccc6
Canonical_SMILES	N#Cc1cncc(c1)COc1cc(ccc1C[N@H+]1CC[C@H](C1)O)C(=O)N1CCc2c1cccc2c1ccccc1
InChI	1/C33H30N4O3/c34-17-23-15-24(19-35-18-23)22-40-32-16-26(9-10-27(32)20-36-13-11-28(38)21-36)33(39)37-14-12-30-29(7-4-8-31(30)37)25-5-2-1-3-6-25/h1-10,15-16,18-19,28,38H,11-14,20-22H2/p+1/fC33H31N4O3/h36H/q+1
InChI_3D	1S/C33H30N4O3/c34-17-23-15-24(19-35-18-23)22-40-32-16-26(9-10-27(32)20-36-13-11-28(38)21-36)33(39)37-14-12-30-29(7-4-8-31(30)37)25-5-2-1-3-6-25/h1-10,15-16,18-19,28,38H,11-14,20-22H2/p+1/t28-/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,11,9,10,27,26,29,28,12,13,1,14,15,32,30,33,16,22,17,19,21,31,18,20,23,24,25,34,35,37,36,39,38,40/E:(2,3)(5,6)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;d9;s5;;;;;s1d12s14;d6s7;s8s17;s9d13;d18;s10;s12d15;d11s20;s13d21;s19;s20;;s26;s27;;s27s30;s21;s22;t1;d14s15;s23s25s28;s29s30s32;d25;s31;s24s33;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s32;s33;s33;s39;s37;/rC:7.4654,-2.991,0;.8664,-3.5082,0;-.0008,-3.0102,0;1.7342,-3.0112,0;0,1.0058,0;-.0003,-2.005,0;1.7347,-2.006,0;;5.025,3.5825,0;6.0022,3.7947,0;.868,1.5138,0;7.0965,-1.2979,0;5.3883,1.8858,0;5.8104,-2.4626,0;5.4447,-.7666,0;6.793,-2.2508,0;.8675,-1.4978,0;.868,-.4978,0;4.7146,2.6318,0;1.736,-.0012,0;6.6759,3.0486,0;6.4273,-.5548,0;1.736,1.0058,0;6.3724,2.0904,0;3.0028,2.268,0;2.6938,-.3125,0;9.8547,5.1779,0;3.2858,.5023,0;9.0512,4.5827,0;10.3678,3.6393,0;10.6688,4.5946,0;7.6531,3.2609,0;6.735,.3967,0;8.1377,-3.7312,0;5.1312,-1.7216,0;2.6938,1.3169,0;9.3633,3.6323,0;2.3337,3.0111,0;12.2732,3.8959,0;7.0426,1.3483,0;.8662,-4.0082,0;-.4336,-3.2607,0;2.1667,-3.262,0;-.4337,1.2545,0;-.4339,-1.7561,0;2.1686,-1.7575,0;-.4327,-.2506,0;4.6898,3.9535,0;6.1553,4.2706,0;.868,2.0138,0;7.5853,-1.1925,0;5.233,1.4105,0;5.6587,-2.9391,0;5.1102,-.395,0;3.1268,-.5625,0;2.4904,-.7693,0;10.1865,5.5519,0;9.517,5.5466,0;3.6573,.8369,0;3.6574,.1677,0;8.7981,5.0139,0;8.5954,4.377,0;10.3194,3.1416,0;10.8578,3.5394,0;10.9156,5.0294,0;7.7593,2.7722,0;7.547,3.7495,0;7.2107,.2429,0;6.2592,.5506,0;12.6753,4.1931,0;9.4184,3.1353,0;
Duplicates	CHEMBL5199860_p7;CHEMBL5201125_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199860_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199860_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199860_p7.sdf