CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189706_p0 (2531811)

Formula C₃₂H₃₀N₄O₃

MW 518.61

InChIKey BLCIBDMCRWOXTE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.3

logP 5.59408

PSA 87.48

MR 153.543

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.70071

PM7_Total_Energy_ev -5963.82116

PM7_Electronic_Energy_ev -56311.15522

PM7_Dipole_Debye 2.84945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.711

PM7_LUMO_Energy_ev -1.357

PM7_COSMO_Area_square_ang 540.4

PM7_COSMO_Volue_cubic_ang 638.96

PM7_Electron_Affinity_ev 1.357

PM7_Ionization_Energy_ev 8.711

PM7_Energy_Gap_ev 7.354

PM7_Global_Hardness_ev 3.677

PM7_Global_Softness_ev 0.27196083763937995

PM7_Chemical_Potential_ev -5.034

PM7_Electronigativity_ev 5.034

PM7_Back_Donation_Energy_ev -0.91925

PM7_Electrophilicity_ev 3.445901006255099

OPENEYE_Name 5-[[2-[(2-methoxyethylamino)methyl]-5-(4-phenylindoline-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile

SMILES C(#N)c1cc(cnc1)COc2cc(ccc2CNCCOC)C(=O)N3c4cccc(c4CC3)c5ccccc5

Canonical_SMILES COCCNCc1ccc(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

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

AuxInfo 1/0/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)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;11.7924,3.511,0;7.6531,3.2609,0;6.735,.3967,0;8.9352,4.4255,0;9.8876,4.1207,0;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;10.84,3.8159,0;.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;11.9448,3.9872,0;11.64,3.0348,0;12.2686,3.3586,0;7.547,3.7495,0;7.7593,2.7722,0;6.2592,.5506,0;7.2107,.2429,0;8.459,4.5779,0;9.0876,4.9017,0;10.04,4.5969,0;9.7352,3.6445,0;8.9666,3.103,0;

Duplicates CHEMBL5189706_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189706_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189706_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189706_p0.sdf

Formula	C₃₂H₃₀N₄O₃
MW	518.61
InChIKey	BLCIBDMCRWOXTE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.3
logP	5.59408
PSA	87.48
MR	153.543
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.70071
PM7_Total_Energy_ev	-5963.82116
PM7_Electronic_Energy_ev	-56311.15522
PM7_Dipole_Debye	2.84945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.711
PM7_LUMO_Energy_ev	-1.357
PM7_COSMO_Area_square_ang	540.4
PM7_COSMO_Volue_cubic_ang	638.96
PM7_Electron_Affinity_ev	1.357
PM7_Ionization_Energy_ev	8.711
PM7_Energy_Gap_ev	7.354
PM7_Global_Hardness_ev	3.677
PM7_Global_Softness_ev	0.27196083763937995
PM7_Chemical_Potential_ev	-5.034
PM7_Electronigativity_ev	5.034
PM7_Back_Donation_Energy_ev	-0.91925
PM7_Electrophilicity_ev	3.445901006255099
OPENEYE_Name	5-[[2-[(2-methoxyethylamino)methyl]-5-(4-phenylindoline-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile
SMILES	C(#N)c1cc(cnc1)COc2cc(ccc2CNCCOC)C(=O)N3c4cccc(c4CC3)c5ccccc5
Canonical_SMILES	COCCNCc1ccc(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
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
AuxInfo	1/0/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)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;11.7924,3.511,0;7.6531,3.2609,0;6.735,.3967,0;8.9352,4.4255,0;9.8876,4.1207,0;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;10.84,3.8159,0;.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;11.9448,3.9872,0;11.64,3.0348,0;12.2686,3.3586,0;7.547,3.7495,0;7.7593,2.7722,0;6.2592,.5506,0;7.2107,.2429,0;8.459,4.5779,0;9.0876,4.9017,0;10.04,4.5969,0;9.7352,3.6445,0;8.9666,3.103,0;
Duplicates	CHEMBL5189706_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189706_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189706_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189706_p0.sdf