CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192025_p0 (2534381)

Formula C₃₀H₃₅N₅O₂

MW 497.64

InChIKey OQMKCTWXRSKXFX-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 9

Unbranched_Chain 1

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 0

XLogP3 0

XLogP 2.87

logP 3.6386

PSA 68.78

MR 155.87

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.22067

PM7_Total_Energy_ev -5678.12284

PM7_Electronic_Energy_ev -52353.6606

PM7_Dipole_Debye 4.01787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.865

PM7_LUMO_Energy_ev -1.1

PM7_COSMO_Area_square_ang 536.83

PM7_COSMO_Volue_cubic_ang 622.41

PM7_Electron_Affinity_ev 1.1

PM7_Ionization_Energy_ev 8.865

PM7_Energy_Gap_ev 7.765

PM7_Global_Hardness_ev 3.8825

PM7_Global_Softness_ev 0.25756600128783

PM7_Chemical_Potential_ev -4.9825

PM7_Electronigativity_ev 4.9825

PM7_Back_Donation_Energy_ev -0.970625

PM7_Electrophilicity_ev 3.197077430779137

OPENEYE_Name 5-(4-benzylpiperazine-1-carbonyl)-~{N}-(1-benzyl-4-piperidyl)pyridine-2-carboxamide

SMILES c1ccc(cc1)CN2CCC(CC2)NC(=O)c3ccc(cn3)C(=O)N4CCN(CC4)Cc5ccccc5

Canonical_SMILES O=C(c1ccc(cn1)C(=O)N1CCN(CC1)Cc1ccccc1)NC1CCN(CC1)Cc1ccccc1

InChI 1/C30H35N5O2/c36-29(32-27-13-15-33(16-14-27)22-24-7-3-1-4-8-24)28-12-11-26(21-31-28)30(37)35-19-17-34(18-20-35)23-25-9-5-2-6-10-25/h1-12,21,27H,13-20,22-23H2,(H,32,36)/f/h32H

InChI_3D 1S/C30H35N5O2/c36-29(32-27-13-15-33(16-14-27)22-24-7-3-1-4-8-24)28-12-11-26(21-31-28)30(37)35-19-17-34(18-20-35)23-25-9-5-2-6-10-25/h1-12,21,27H,13-20,22-23H2,(H,32,36)

AuxInfo 1/1/N:1,2,3,4,5,6,8,9,10,11,7,12,20,21,22,23,26,27,24,25,13,29,30,15,16,14,28,17,19,18,31,35,33,34,32,37,36/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;;s7d13;d8s9;d10s11;s12;s14;s17;;;s20;s21;;;s24;s25;s20s21;s15;s16;s13d17;s18s24s25;s22s23s29;s26s27s30;s19s28;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s30;s30;s35;/rC:-10.0449,1.3109,0;8.4669,3.1218,0;-9.4028,.5442,0;-9.7075,2.2522,0;8.4683,2.1217,0;7.603,3.6256,0;;-8.4132,.7207,0;-8.7179,2.4288,0;7.5971,1.6204,0;6.7318,3.1242,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-8.0657,1.6639,0;6.7244,2.1191,0;-.8675,1.5027,0;2.3818,-.3797,0;-1.735,2.0001,0;-4.7598,3.1348,0;-4.4551,1.4267,0;-5.7493,2.9583,0;-5.4447,1.2502,0;3.2472,1.119,0;4.1124,-.3846,0;4.1184,1.6203,0;4.9836,.1167,0;-4.1177,2.3681,0;-7.0813,1.8395,0;5.8576,1.6204,0;0,2.0104,0;3.2485,.119,0;-6.0968,2.0151,0;4.9909,1.1216,0;-2.5995,1.4976,0;2.3803,-1.3797,0;-1.7379,3.0001,0;-10.5371,1.2231,0;8.9003,3.3712,0;-9.5736,.0743,0;-10.0302,2.6342,0;8.9013,1.8717,0;7.6045,4.1256,0;0,-.5,0;-8.0922,.3374,0;-8.5492,2.8994,0;7.5978,1.1204,0;6.2998,3.3761,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.3268,3.3848,0;-4.9313,3.6044,0;-4.4536,.9267,0;-3.9624,1.3418,0;-5.7494,3.4583,0;-6.2416,3.046,0;-5.8762,.9977,0;-5.2718,.7811,0;2.7548,1.032,0;3.0764,1.589,0;4.4329,-.7684,0;3.7898,-.7666,0;3.7968,2.0032,0;4.4389,2.0041,0;5.4765,.2009,0;5.153,-.3537,0;-3.7967,2.7515,0;-6.9935,1.3473,0;-7.1691,2.3317,0;6.107,1.187,0;5.6082,2.0537,0;-2.5981,.9976,0;

Duplicates CHEMBL5192025_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192025_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192025_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192025_p0.sdf

Formula	C₃₀H₃₅N₅O₂
MW	497.64
InChIKey	OQMKCTWXRSKXFX-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	9
Unbranched_Chain	1
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	0
XLogP3	0
XLogP	2.87
logP	3.6386
PSA	68.78
MR	155.87
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.22067
PM7_Total_Energy_ev	-5678.12284
PM7_Electronic_Energy_ev	-52353.6606
PM7_Dipole_Debye	4.01787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.865
PM7_LUMO_Energy_ev	-1.1
PM7_COSMO_Area_square_ang	536.83
PM7_COSMO_Volue_cubic_ang	622.41
PM7_Electron_Affinity_ev	1.1
PM7_Ionization_Energy_ev	8.865
PM7_Energy_Gap_ev	7.765
PM7_Global_Hardness_ev	3.8825
PM7_Global_Softness_ev	0.25756600128783
PM7_Chemical_Potential_ev	-4.9825
PM7_Electronigativity_ev	4.9825
PM7_Back_Donation_Energy_ev	-0.970625
PM7_Electrophilicity_ev	3.197077430779137
OPENEYE_Name	5-(4-benzylpiperazine-1-carbonyl)-~{N}-(1-benzyl-4-piperidyl)pyridine-2-carboxamide
SMILES	c1ccc(cc1)CN2CCC(CC2)NC(=O)c3ccc(cn3)C(=O)N4CCN(CC4)Cc5ccccc5
Canonical_SMILES	O=C(c1ccc(cn1)C(=O)N1CCN(CC1)Cc1ccccc1)NC1CCN(CC1)Cc1ccccc1
InChI	1/C30H35N5O2/c36-29(32-27-13-15-33(16-14-27)22-24-7-3-1-4-8-24)28-12-11-26(21-31-28)30(37)35-19-17-34(18-20-35)23-25-9-5-2-6-10-25/h1-12,21,27H,13-20,22-23H2,(H,32,36)/f/h32H
InChI_3D	1S/C30H35N5O2/c36-29(32-27-13-15-33(16-14-27)22-24-7-3-1-4-8-24)28-12-11-26(21-31-28)30(37)35-19-17-34(18-20-35)23-25-9-5-2-6-10-25/h1-12,21,27H,13-20,22-23H2,(H,32,36)
AuxInfo	1/1/N:1,2,3,4,5,6,8,9,10,11,7,12,20,21,22,23,26,27,24,25,13,29,30,15,16,14,28,17,19,18,31,35,33,34,32,37,36/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;;s7d13;d8s9;d10s11;s12;s14;s17;;;s20;s21;;;s24;s25;s20s21;s15;s16;s13d17;s18s24s25;s22s23s29;s26s27s30;s19s28;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s30;s30;s35;/rC:-10.0449,1.3109,0;8.4669,3.1218,0;-9.4028,.5442,0;-9.7075,2.2522,0;8.4683,2.1217,0;7.603,3.6256,0;;-8.4132,.7207,0;-8.7179,2.4288,0;7.5971,1.6204,0;6.7318,3.1242,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-8.0657,1.6639,0;6.7244,2.1191,0;-.8675,1.5027,0;2.3818,-.3797,0;-1.735,2.0001,0;-4.7598,3.1348,0;-4.4551,1.4267,0;-5.7493,2.9583,0;-5.4447,1.2502,0;3.2472,1.119,0;4.1124,-.3846,0;4.1184,1.6203,0;4.9836,.1167,0;-4.1177,2.3681,0;-7.0813,1.8395,0;5.8576,1.6204,0;0,2.0104,0;3.2485,.119,0;-6.0968,2.0151,0;4.9909,1.1216,0;-2.5995,1.4976,0;2.3803,-1.3797,0;-1.7379,3.0001,0;-10.5371,1.2231,0;8.9003,3.3712,0;-9.5736,.0743,0;-10.0302,2.6342,0;8.9013,1.8717,0;7.6045,4.1256,0;0,-.5,0;-8.0922,.3374,0;-8.5492,2.8994,0;7.5978,1.1204,0;6.2998,3.3761,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.3268,3.3848,0;-4.9313,3.6044,0;-4.4536,.9267,0;-3.9624,1.3418,0;-5.7494,3.4583,0;-6.2416,3.046,0;-5.8762,.9977,0;-5.2718,.7811,0;2.7548,1.032,0;3.0764,1.589,0;4.4329,-.7684,0;3.7898,-.7666,0;3.7968,2.0032,0;4.4389,2.0041,0;5.4765,.2009,0;5.153,-.3537,0;-3.7967,2.7515,0;-6.9935,1.3473,0;-7.1691,2.3317,0;6.107,1.187,0;5.6082,2.0537,0;-2.5981,.9976,0;
Duplicates	CHEMBL5192025_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192025_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192025_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192025_p0.sdf