CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189268_p7 (2531327)

Formula C₃₁H₂₉N₄O₃

MW 505.6

InChIKey NLEVMAQQXREHEX-HTBHSAEXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.5

logP 3.52288

PSA 103.06

MR 150.071

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 170.63818

PM7_Total_Energy_ev -5821.25168

PM7_Electronic_Energy_ev -54230.69761

PM7_Dipole_Debye 15.33196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.637

PM7_LUMO_Energy_ev -4.067

PM7_COSMO_Area_square_ang 519.73

PM7_COSMO_Volue_cubic_ang 608.05

PM7_Electron_Affinity_ev 4.067

PM7_Ionization_Energy_ev 10.637

PM7_Energy_Gap_ev 6.57

PM7_Global_Hardness_ev 3.285

PM7_Global_Softness_ev 0.30441400304414

PM7_Chemical_Potential_ev -7.352

PM7_Electronigativity_ev 7.352

PM7_Back_Donation_Energy_ev -0.82125

PM7_Electrophilicity_ev 8.227078234398782

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

SMILES C(#N)c1cc(ccn1)COc2cc(ccc2C[NH2+]CCO)C(=O)N3c4cccc(c4CC3)c5ccccc5

Canonical_SMILES OCC[NH2+]Cc1ccc(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/p+1/fC31H29N4O3/h33H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/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;9.6076,3.6853,0;10.5848,3.8975,0;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;11.562,4.1098,0;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;9.7137,3.1967,0;9.5015,4.1739,0;10.4787,4.3861,0;10.6909,3.4089,0;8.5242,3.9617,0;11.7144,4.586,0;8.7365,2.9845,0;

Duplicates CHEMBL5189268_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189268_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189268_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189268_p7.sdf

Formula	C₃₁H₂₉N₄O₃
MW	505.6
InChIKey	NLEVMAQQXREHEX-HTBHSAEXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.5
logP	3.52288
PSA	103.06
MR	150.071
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	170.63818
PM7_Total_Energy_ev	-5821.25168
PM7_Electronic_Energy_ev	-54230.69761
PM7_Dipole_Debye	15.33196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.637
PM7_LUMO_Energy_ev	-4.067
PM7_COSMO_Area_square_ang	519.73
PM7_COSMO_Volue_cubic_ang	608.05
PM7_Electron_Affinity_ev	4.067
PM7_Ionization_Energy_ev	10.637
PM7_Energy_Gap_ev	6.57
PM7_Global_Hardness_ev	3.285
PM7_Global_Softness_ev	0.30441400304414
PM7_Chemical_Potential_ev	-7.352
PM7_Electronigativity_ev	7.352
PM7_Back_Donation_Energy_ev	-0.82125
PM7_Electrophilicity_ev	8.227078234398782
OPENEYE_Name	[2-[(2-cyano-4-pyridyl)methoxy]-4-(4-phenylindoline-1-carbonyl)phenyl]methyl-(2-hydroxyethyl)ammonium
SMILES	C(#N)c1cc(ccn1)COc2cc(ccc2C[NH2+]CCO)C(=O)N3c4cccc(c4CC3)c5ccccc5
Canonical_SMILES	OCC[NH2+]Cc1ccc(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/p+1/fC31H29N4O3/h33H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/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;9.6076,3.6853,0;10.5848,3.8975,0;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;11.562,4.1098,0;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;9.7137,3.1967,0;9.5015,4.1739,0;10.4787,4.3861,0;10.6909,3.4089,0;8.5242,3.9617,0;11.7144,4.586,0;8.7365,2.9845,0;
Duplicates	CHEMBL5189268_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189268_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189268_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189268_p7.sdf