CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189706_p7 (2531812)

Formula C₃₂H₃₁N₄O₃

MW 519.62

InChIKey BLCIBDMCRWOXTE-LESWHLBUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.3

logP 4.17698

PSA 92.06

MR 154.801

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 169.78508

PM7_Total_Energy_ev -5971.02468

PM7_Electronic_Energy_ev -56579.96139

PM7_Dipole_Debye 16.44586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.599

PM7_LUMO_Energy_ev -3.979

PM7_COSMO_Area_square_ang 542.14

PM7_COSMO_Volue_cubic_ang 638.5

PM7_Electron_Affinity_ev 3.979

PM7_Ionization_Energy_ev 10.599

PM7_Energy_Gap_ev 6.62

PM7_Global_Hardness_ev 3.31

PM7_Global_Softness_ev 0.3021148036253776

PM7_Chemical_Potential_ev -7.289

PM7_Electronigativity_ev 7.289

PM7_Back_Donation_Energy_ev -0.8275

PM7_Electrophilicity_ev 8.025607401812689

OPENEYE_Name [2-[(5-cyano-3-pyridyl)methoxy]-4-(4-phenylindoline-1-carbonyl)phenyl]methyl-(2-methoxyethyl)ammonium

SMILES C(#N)c1cc(cnc1)COc2cc(ccc2C[NH2+]CCOC)C(=O)N3c4cccc(c4CC3)c5ccccc5

Canonical_SMILES COCC[NH2+]Cc1ccc(cc1OCc1cncc(c1)C#N)C(=O)N1CCc2c1cccc2c1ccccc1

InChI 1/C32H30N4O3/c1-38-15-13-34-21-27-11-10-26(17-31(27)39-22-24-16-23(18-33)19-35-20-24)32(37)36-14-12-29-28(8-5-9-30(29)36)25-6-3-2-4-7-25/h2-11,16-17,19-20,34H,12-15,21-22H2,1H3/p+1/fC32H31N4O3/h34H/q+1

InChI_3D 1S/C32H30N4O3/c1-38-15-13-34-21-27-11-10-26(17-31(27)39-22-24-16-23(18-33)19-35-20-24)32(37)36-14-12-29-28(8-5-9-30(29)36)25-6-3-2-4-7-25/h2-11,16-17,19-20,34H,12-15,21-22H2,1H3/p+1

AuxInfo 1/1/N:28,2,3,4,5,6,7,8,11,9,10,26,31,27,32,12,13,1,14,15,29,30,16,22,17,19,21,18,20,23,24,25,33,36,34,35,37,39,38/E:(3,4)(6,7)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;d9;s5;;;;;s1d12s14;d6s7;s8s17;s9d13;d18;s10;s12d15;d11s20;s13d21;s19;s20;s26;;s21;s22;;s31;t1;d14s15;s23s25s27;s29s31;d25;s24s30;s28s32;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s26;s26;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s36;s36;/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;3.2858,.5023,0;12.5392,4.322,0;7.6531,3.2609,0;6.735,.3967,0;9.6076,3.6853,0;10.5848,3.8975,0;8.1377,-3.7312,0;5.1312,-1.7216,0;2.6938,1.3169,0;8.6304,3.4731,0;2.3337,3.0111,0;7.0426,1.3483,0;11.562,4.1098,0;.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;3.6573,.8369,0;3.6574,.1677,0;12.4331,4.8106,0;12.6454,3.8334,0;13.0279,4.4281,0;7.547,3.7495,0;7.7593,2.7722,0;7.2107,.2429,0;6.2592,.5506,0;9.7137,3.1967,0;9.5015,4.1739,0;10.4787,4.3861,0;10.6909,3.4089,0;8.5242,3.9617,0;8.7365,2.9845,0;

Duplicates CHEMBL5189706_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189706_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189706_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189706_p7.sdf

Formula	C₃₂H₃₁N₄O₃
MW	519.62
InChIKey	BLCIBDMCRWOXTE-LESWHLBUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.3
logP	4.17698
PSA	92.06
MR	154.801
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	169.78508
PM7_Total_Energy_ev	-5971.02468
PM7_Electronic_Energy_ev	-56579.96139
PM7_Dipole_Debye	16.44586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.599
PM7_LUMO_Energy_ev	-3.979
PM7_COSMO_Area_square_ang	542.14
PM7_COSMO_Volue_cubic_ang	638.5
PM7_Electron_Affinity_ev	3.979
PM7_Ionization_Energy_ev	10.599
PM7_Energy_Gap_ev	6.62
PM7_Global_Hardness_ev	3.31
PM7_Global_Softness_ev	0.3021148036253776
PM7_Chemical_Potential_ev	-7.289
PM7_Electronigativity_ev	7.289
PM7_Back_Donation_Energy_ev	-0.8275
PM7_Electrophilicity_ev	8.025607401812689
OPENEYE_Name	[2-[(5-cyano-3-pyridyl)methoxy]-4-(4-phenylindoline-1-carbonyl)phenyl]methyl-(2-methoxyethyl)ammonium
SMILES	C(#N)c1cc(cnc1)COc2cc(ccc2C[NH2+]CCOC)C(=O)N3c4cccc(c4CC3)c5ccccc5
Canonical_SMILES	COCC[NH2+]Cc1ccc(cc1OCc1cncc(c1)C#N)C(=O)N1CCc2c1cccc2c1ccccc1
InChI	1/C32H30N4O3/c1-38-15-13-34-21-27-11-10-26(17-31(27)39-22-24-16-23(18-33)19-35-20-24)32(37)36-14-12-29-28(8-5-9-30(29)36)25-6-3-2-4-7-25/h2-11,16-17,19-20,34H,12-15,21-22H2,1H3/p+1/fC32H31N4O3/h34H/q+1
InChI_3D	1S/C32H30N4O3/c1-38-15-13-34-21-27-11-10-26(17-31(27)39-22-24-16-23(18-33)19-35-20-24)32(37)36-14-12-29-28(8-5-9-30(29)36)25-6-3-2-4-7-25/h2-11,16-17,19-20,34H,12-15,21-22H2,1H3/p+1
AuxInfo	1/1/N:28,2,3,4,5,6,7,8,11,9,10,26,31,27,32,12,13,1,14,15,29,30,16,22,17,19,21,18,20,23,24,25,33,36,34,35,37,39,38/E:(3,4)(6,7)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;d9;s5;;;;;s1d12s14;d6s7;s8s17;s9d13;d18;s10;s12d15;d11s20;s13d21;s19;s20;s26;;s21;s22;;s31;t1;d14s15;s23s25s27;s29s31;d25;s24s30;s28s32;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s26;s26;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s36;s36;/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;3.2858,.5023,0;12.5392,4.322,0;7.6531,3.2609,0;6.735,.3967,0;9.6076,3.6853,0;10.5848,3.8975,0;8.1377,-3.7312,0;5.1312,-1.7216,0;2.6938,1.3169,0;8.6304,3.4731,0;2.3337,3.0111,0;7.0426,1.3483,0;11.562,4.1098,0;.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;3.6573,.8369,0;3.6574,.1677,0;12.4331,4.8106,0;12.6454,3.8334,0;13.0279,4.4281,0;7.547,3.7495,0;7.7593,2.7722,0;7.2107,.2429,0;6.2592,.5506,0;9.7137,3.1967,0;9.5015,4.1739,0;10.4787,4.3861,0;10.6909,3.4089,0;8.5242,3.9617,0;8.7365,2.9845,0;
Duplicates	CHEMBL5189706_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189706_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189706_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189706_p7.sdf