CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191786_p0 (2534118)

Formula C₂₈H₂₉N₃O

MW 423.56

InChIKey QOJZWEYALATGKI-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.13

logP 5.2555

PSA 41.03

MR 136.266

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.85096

PM7_Total_Energy_ev -4683.87453

PM7_Electronic_Energy_ev -43005.61934

PM7_Dipole_Debye 3.06086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.687

PM7_LUMO_Energy_ev -0.294

PM7_COSMO_Area_square_ang 451.02

PM7_COSMO_Volue_cubic_ang 541.61

PM7_Electron_Affinity_ev 0.294

PM7_Ionization_Energy_ev 8.687

PM7_Energy_Gap_ev 8.393

PM7_Global_Hardness_ev 4.1965

PM7_Global_Softness_ev 0.23829381627546764

PM7_Chemical_Potential_ev -4.4905

PM7_Electronigativity_ev 4.4905

PM7_Back_Donation_Energy_ev -1.049125

PM7_Electrophilicity_ev 2.4025485821517933

OPENEYE_Name 3-[3-(4-benzhydrylidene-1-piperidyl)propyl]-1~{H}-benzimidazol-2-one

SMILES c1ccc(cc1)C(=C2CCN(CC2)CCCn3c4ccccc4[nH]c3=O)c5ccccc5

Canonical_SMILES O=c1[nH]c2c(n1CCCN1CCC(=C(c3ccccc3)c3ccccc3)CC1)cccc2

InChI 1/C28H29N3O/c32-28-29-25-14-7-8-15-26(25)31(28)19-9-18-30-20-16-24(17-21-30)27(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15H,9,16-21H2,(H,29,32)/f/h29H

InChI_3D 1S/C28H29N3O/c32-28-29-25-14-7-8-15-26(25)31(28)19-9-18-30-20-16-24(17-21-30)27(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15H,9,16-21H2,(H,29,32)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,26,9,10,11,12,13,14,22,23,28,27,24,25,15,16,19,17,18,21,20,29,31,30,32/E:(1,2)(3,4,5,6)(10,11,12,13)(16,17)(20,21)(22,23)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;s15s16d19;s19;s19;s22;s23;;s26;s26;s17s20;s18s20s27;s24s25s28;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;/rC:8.538,-8.7678,0;2.3435,-10.7802,0;7.871,-9.5129,0;8.2318,-7.8158,0;2.0317,-9.83,0;3.321,-10.991,0;;0,-1.0058,0;6.8877,-9.3038,0;7.2486,-7.6068,0;2.7044,-9.083,0;3.9937,-10.244,0;.868,.5079,0;.868,-1.5037,0;6.5716,-8.3497,0;3.6888,-9.2862,0;1.736,0,0;1.736,-1.0071,0;4.5508,-7.0347,0;3.2858,-.5036,0;4.8598,-7.9858,0;3.5721,-6.8296,0;5.2222,-6.2935,0;3.2615,-5.8736,0;4.9116,-5.3375,0;3.3117,-3.2205,0;3.0028,-2.2695,0;3.6207,-4.1716,0;2.6938,.311,0;2.6938,-1.3184,0;3.9297,-5.1227,0;4.2858,-.5035,0;9.0271,-8.8718,0;2.0089,-11.1517,0;8.0261,-9.9882,0;8.5669,-7.4447,0;1.5425,-9.7267,0;3.4748,-11.4668,0;-.4337,.2487,0;-.4327,-1.2564,0;6.5543,-9.6764,0;7.0955,-7.1308,0;2.5485,-8.6079,0;4.4824,-10.3494,0;.868,1.0079,0;.8677,-2.0037,0;3.5556,-7.3293,0;3.077,-6.8996,0;5.6639,-6.0592,0;5.5292,-6.6881,0;2.8205,-6.1092,0;2.9521,-5.4808,0;4.931,-4.8379,0;5.4069,-5.2689,0;3.7873,-3.0661,0;2.8362,-3.375,0;2.5272,-2.424,0;3.4783,-2.115,0;4.0962,-4.0171,0;3.1452,-4.3261,0;2.8483,.7865,0;

Duplicates CHEMBL5191786_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191786_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191786_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191786_p0.sdf

Formula	C₂₈H₂₉N₃O
MW	423.56
InChIKey	QOJZWEYALATGKI-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.13
logP	5.2555
PSA	41.03
MR	136.266
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.85096
PM7_Total_Energy_ev	-4683.87453
PM7_Electronic_Energy_ev	-43005.61934
PM7_Dipole_Debye	3.06086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.687
PM7_LUMO_Energy_ev	-0.294
PM7_COSMO_Area_square_ang	451.02
PM7_COSMO_Volue_cubic_ang	541.61
PM7_Electron_Affinity_ev	0.294
PM7_Ionization_Energy_ev	8.687
PM7_Energy_Gap_ev	8.393
PM7_Global_Hardness_ev	4.1965
PM7_Global_Softness_ev	0.23829381627546764
PM7_Chemical_Potential_ev	-4.4905
PM7_Electronigativity_ev	4.4905
PM7_Back_Donation_Energy_ev	-1.049125
PM7_Electrophilicity_ev	2.4025485821517933
OPENEYE_Name	3-[3-(4-benzhydrylidene-1-piperidyl)propyl]-1~{H}-benzimidazol-2-one
SMILES	c1ccc(cc1)C(=C2CCN(CC2)CCCn3c4ccccc4[nH]c3=O)c5ccccc5
Canonical_SMILES	O=c1[nH]c2c(n1CCCN1CCC(=C(c3ccccc3)c3ccccc3)CC1)cccc2
InChI	1/C28H29N3O/c32-28-29-25-14-7-8-15-26(25)31(28)19-9-18-30-20-16-24(17-21-30)27(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15H,9,16-21H2,(H,29,32)/f/h29H
InChI_3D	1S/C28H29N3O/c32-28-29-25-14-7-8-15-26(25)31(28)19-9-18-30-20-16-24(17-21-30)27(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15H,9,16-21H2,(H,29,32)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,26,9,10,11,12,13,14,22,23,28,27,24,25,15,16,19,17,18,21,20,29,31,30,32/E:(1,2)(3,4,5,6)(10,11,12,13)(16,17)(20,21)(22,23)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;s15s16d19;s19;s19;s22;s23;;s26;s26;s17s20;s18s20s27;s24s25s28;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;/rC:8.538,-8.7678,0;2.3435,-10.7802,0;7.871,-9.5129,0;8.2318,-7.8158,0;2.0317,-9.83,0;3.321,-10.991,0;;0,-1.0058,0;6.8877,-9.3038,0;7.2486,-7.6068,0;2.7044,-9.083,0;3.9937,-10.244,0;.868,.5079,0;.868,-1.5037,0;6.5716,-8.3497,0;3.6888,-9.2862,0;1.736,0,0;1.736,-1.0071,0;4.5508,-7.0347,0;3.2858,-.5036,0;4.8598,-7.9858,0;3.5721,-6.8296,0;5.2222,-6.2935,0;3.2615,-5.8736,0;4.9116,-5.3375,0;3.3117,-3.2205,0;3.0028,-2.2695,0;3.6207,-4.1716,0;2.6938,.311,0;2.6938,-1.3184,0;3.9297,-5.1227,0;4.2858,-.5035,0;9.0271,-8.8718,0;2.0089,-11.1517,0;8.0261,-9.9882,0;8.5669,-7.4447,0;1.5425,-9.7267,0;3.4748,-11.4668,0;-.4337,.2487,0;-.4327,-1.2564,0;6.5543,-9.6764,0;7.0955,-7.1308,0;2.5485,-8.6079,0;4.4824,-10.3494,0;.868,1.0079,0;.8677,-2.0037,0;3.5556,-7.3293,0;3.077,-6.8996,0;5.6639,-6.0592,0;5.5292,-6.6881,0;2.8205,-6.1092,0;2.9521,-5.4808,0;4.931,-4.8379,0;5.4069,-5.2689,0;3.7873,-3.0661,0;2.8362,-3.375,0;2.5272,-2.424,0;3.4783,-2.115,0;4.0962,-4.0171,0;3.1452,-4.3261,0;2.8483,.7865,0;
Duplicates	CHEMBL5191786_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191786_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191786_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191786_p0.sdf