CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189268_p0 (2531326)

Formula C₃₁H₂₈N₄O₃

MW 504.59

InChIKey NLEVMAQQXREHEX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.5

logP 4.93998

PSA 98.48

MR 148.813

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.61285

PM7_Total_Energy_ev -5814.12857

PM7_Electronic_Energy_ev -53869.39789

PM7_Dipole_Debye 3.72468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.739

PM7_LUMO_Energy_ev -1.379

PM7_COSMO_Area_square_ang 521.21

PM7_COSMO_Volue_cubic_ang 613.02

PM7_Electron_Affinity_ev 1.379

PM7_Ionization_Energy_ev 8.739

PM7_Energy_Gap_ev 7.36

PM7_Global_Hardness_ev 3.68

PM7_Global_Softness_ev 0.2717391304347826

PM7_Chemical_Potential_ev -5.059

PM7_Electronigativity_ev 5.059

PM7_Back_Donation_Energy_ev -0.92

PM7_Electrophilicity_ev 3.4773751358695653

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

SMILES C(#N)c1cc(ccn1)COc2cc(ccc2CNCCO)C(=O)N3c4cccc(c4CC3)c5ccccc5

Canonical_SMILES OCCNCc1ccc(cc1OCc1ccnc(c1)C#N)C(=O)N1CCc2c1cccc2c1ccccc1

InChI 1/C31H28N4O3/c32-19-26-17-22(11-13-34-26)21-38-30-18-24(9-10-25(30)20-33-14-16-36)31(37)35-15-12-28-27(7-4-8-29(28)35)23-5-2-1-3-6-23/h1-11,13,17-18,33,36H,12,14-16,20-21H2

InChI_3D 1S/C31H28N4O3/c32-19-26-17-22(11-13-34-26)21-38-30-18-24(9-10-25(30)20-33-14-16-36)31(37)35-15-12-28-27(7-4-8-29(28)35)23-5-2-1-3-6-23/h1-11,13,17-18,33,36H,12,14-16,20-21H2

AuxInfo 1/0/N:2,3,4,5,6,7,8,11,9,10,12,26,15,30,27,31,13,14,1,28,29,22,17,19,21,16,18,20,23,24,25,32,35,33,34,37,36,38/E:(2,3)(5,6)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;d9;s5;;;;d12;s1s13;d6s7;s8s17;s9d14;d18;s10;s12d13;d11s20;s14d21;s19;s20;s26;s21;s22;;s30;t1;s15d16;s23s25s27;s28s30;d25;s31;s24s29;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;s31;s35;s37;/rC:7.4629,-2.9916,0;.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;5.4488,-.7613,0;7.0997,-1.295,0;5.3883,1.8858,0;5.1396,-1.7177,0;6.7905,-2.2515,0;.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;7.6531,3.2609,0;6.735,.3967,0;8.9352,4.4255,0;9.24,5.3779,0;8.1353,-3.7318,0;5.8089,-2.4677,0;2.6938,1.3169,0;8.6304,3.4731,0;2.3337,3.0111,0;9.5448,6.3303,0;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;5.1143,-.3897,0;7.5885,-1.1896,0;5.233,1.4105,0;4.6504,-1.821,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;7.547,3.7495,0;7.7593,2.7722,0;7.2107,.2429,0;6.2592,.5506,0;9.4114,4.2731,0;8.459,4.5779,0;8.7638,5.5303,0;9.7162,5.2255,0;8.9666,3.103,0;9.2086,6.7004,0;

Duplicates CHEMBL5189268_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189268_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189268_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189268_p0.sdf

Formula	C₃₁H₂₈N₄O₃
MW	504.59
InChIKey	NLEVMAQQXREHEX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.5
logP	4.93998
PSA	98.48
MR	148.813
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.61285
PM7_Total_Energy_ev	-5814.12857
PM7_Electronic_Energy_ev	-53869.39789
PM7_Dipole_Debye	3.72468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.739
PM7_LUMO_Energy_ev	-1.379
PM7_COSMO_Area_square_ang	521.21
PM7_COSMO_Volue_cubic_ang	613.02
PM7_Electron_Affinity_ev	1.379
PM7_Ionization_Energy_ev	8.739
PM7_Energy_Gap_ev	7.36
PM7_Global_Hardness_ev	3.68
PM7_Global_Softness_ev	0.2717391304347826
PM7_Chemical_Potential_ev	-5.059
PM7_Electronigativity_ev	5.059
PM7_Back_Donation_Energy_ev	-0.92
PM7_Electrophilicity_ev	3.4773751358695653
OPENEYE_Name	4-[[2-[(2-hydroxyethylamino)methyl]-5-(4-phenylindoline-1-carbonyl)phenoxy]methyl]pyridine-2-carbonitrile
SMILES	C(#N)c1cc(ccn1)COc2cc(ccc2CNCCO)C(=O)N3c4cccc(c4CC3)c5ccccc5
Canonical_SMILES	OCCNCc1ccc(cc1OCc1ccnc(c1)C#N)C(=O)N1CCc2c1cccc2c1ccccc1
InChI	1/C31H28N4O3/c32-19-26-17-22(11-13-34-26)21-38-30-18-24(9-10-25(30)20-33-14-16-36)31(37)35-15-12-28-27(7-4-8-29(28)35)23-5-2-1-3-6-23/h1-11,13,17-18,33,36H,12,14-16,20-21H2
InChI_3D	1S/C31H28N4O3/c32-19-26-17-22(11-13-34-26)21-38-30-18-24(9-10-25(30)20-33-14-16-36)31(37)35-15-12-28-27(7-4-8-29(28)35)23-5-2-1-3-6-23/h1-11,13,17-18,33,36H,12,14-16,20-21H2
AuxInfo	1/0/N:2,3,4,5,6,7,8,11,9,10,12,26,15,30,27,31,13,14,1,28,29,22,17,19,21,16,18,20,23,24,25,32,35,33,34,37,36,38/E:(2,3)(5,6)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;d9;s5;;;;d12;s1s13;d6s7;s8s17;s9d14;d18;s10;s12d13;d11s20;s14d21;s19;s20;s26;s21;s22;;s30;t1;s15d16;s23s25s27;s28s30;d25;s31;s24s29;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;s31;s35;s37;/rC:7.4629,-2.9916,0;.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;5.4488,-.7613,0;7.0997,-1.295,0;5.3883,1.8858,0;5.1396,-1.7177,0;6.7905,-2.2515,0;.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;7.6531,3.2609,0;6.735,.3967,0;8.9352,4.4255,0;9.24,5.3779,0;8.1353,-3.7318,0;5.8089,-2.4677,0;2.6938,1.3169,0;8.6304,3.4731,0;2.3337,3.0111,0;9.5448,6.3303,0;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;5.1143,-.3897,0;7.5885,-1.1896,0;5.233,1.4105,0;4.6504,-1.821,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;7.547,3.7495,0;7.7593,2.7722,0;7.2107,.2429,0;6.2592,.5506,0;9.4114,4.2731,0;8.459,4.5779,0;8.7638,5.5303,0;9.7162,5.2255,0;8.9666,3.103,0;9.2086,6.7004,0;
Duplicates	CHEMBL5189268_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189268_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189268_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189268_p0.sdf