CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14765 (12011)

Formula C₂₄H₂₃N₅O

MW 397.48

InChIKey WPEWQEMJFLWMLV-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 4.82238

PSA 90.7

MR 116.558

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.71411

PM7_Total_Energy_ev -4483.60236

PM7_Electronic_Energy_ev -38758.254

PM7_Dipole_Debye 5.29514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.959

PM7_LUMO_Energy_ev -0.921

PM7_COSMO_Area_square_ang 412.66

PM7_COSMO_Volue_cubic_ang 495.66

PM7_Electron_Affinity_ev 0.921

PM7_Ionization_Energy_ev 8.959

PM7_Energy_Gap_ev 8.038

PM7_Global_Hardness_ev 4.019

PM7_Global_Softness_ev 0.24881811395869619

PM7_Chemical_Potential_ev -4.94

PM7_Electronigativity_ev 4.94

PM7_Back_Donation_Energy_ev -1.00475

PM7_Electrophilicity_ev 3.0360288629012193

OPENEYE_Name ~{N}-[4-(1-cyanocyclopentyl)phenyl]-2-(4-pyridylmethylamino)pyridine-3-carboxamide

SMILES C(#N)C1(CCCC1)c2ccc(cc2)NC(=O)c3cccnc3NCc4ccncc4

Canonical_SMILES N#CC1(CCCC1)c1ccc(cc1)NC(=O)c1cccnc1NCc1ccncc1

InChI 1/C24H23N5O/c25-17-24(11-1-2-12-24)19-5-7-20(8-6-19)29-23(30)21-4-3-13-27-22(21)28-16-18-9-14-26-15-10-18/h3-10,13-15H,1-2,11-12,16H2,(H,27,28)(H,29,30)/f/h28-29H

InChI_3D 1S/C24H23N5O/c25-17-24(11-1-2-12-24)19-5-7-20(8-6-19)29-23(30)21-4-3-13-27-22(21)28-16-18-9-14-26-15-10-18/h3-10,13-15H,1-2,11-12,16H2,(H,27,28)(H,29,30)

AuxInfo 1/1/N:19,20,2,3,4,5,6,7,8,9,21,22,10,11,12,24,1,15,14,16,13,17,18,23,25,26,27,29,28,30/E:(1,2)(5,6)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;;s2;d8;s9;s3;s4d5;s8d9;s6d7;d13;s13;;s19;s19;s20;s1s14s21s22;s15;t1;s11d12;d10s17;s16s18;s17s24;d18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s28;s29;/rC:6.5614,-1.7908,0;-.8675,.4975,0;;4.3406,-1.5127,0;3.4709,-3.014,0;3.4708,-1.0088,0;2.6011,-2.5101,0;.8749,4.5002,0;2.6099,4.4951,0;-.8675,1.5027,0;.8778,5.5054,0;2.6128,5.5003,0;.8675,.4975,0;4.3362,-2.5127,0;1.7409,4.0001,0;2.5966,-1.505,0;.8675,1.5027,0;1.7328,-.0038,0;6.8024,-4.6979,0;5.8504,-5.0095,0;6.8024,-3.6965,0;5.2598,-4.1971,0;5.8505,-3.3899,0;1.7379,3.0001,0;6.9676,-.877,0;1.7468,6.0105,0;0,2.0104,0;1.7313,-1.0038,0;1.735,2.0001,0;2.5995,.495,0;-1.3001,.2469,0;0,-.5,0;4.7743,-1.264,0;3.4709,-3.514,0;3.473,-.5089,0;2.1685,-2.7608,0;.4415,4.2508,0;3.0418,4.2432,0;-1.3012,1.7514,0;.4448,5.7554,0;3.0473,5.7477,0;6.907,-5.1868,0;7.2996,-4.6453,0;5.4177,-5.2599,0;6.0545,-5.466,0;7.2997,-3.7483,0;6.9055,-3.2072,0;4.8889,-3.8617,0;4.8879,-4.5313,0;2.2379,2.9987,0;1.2379,3.0016,0;1.298,-1.2531,0;2.1673,1.7489,0;

Duplicates DB14765

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14765.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14765.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14765.sdf

Formula	C₂₄H₂₃N₅O
MW	397.48
InChIKey	WPEWQEMJFLWMLV-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	4.82238
PSA	90.7
MR	116.558
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.71411
PM7_Total_Energy_ev	-4483.60236
PM7_Electronic_Energy_ev	-38758.254
PM7_Dipole_Debye	5.29514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.959
PM7_LUMO_Energy_ev	-0.921
PM7_COSMO_Area_square_ang	412.66
PM7_COSMO_Volue_cubic_ang	495.66
PM7_Electron_Affinity_ev	0.921
PM7_Ionization_Energy_ev	8.959
PM7_Energy_Gap_ev	8.038
PM7_Global_Hardness_ev	4.019
PM7_Global_Softness_ev	0.24881811395869619
PM7_Chemical_Potential_ev	-4.94
PM7_Electronigativity_ev	4.94
PM7_Back_Donation_Energy_ev	-1.00475
PM7_Electrophilicity_ev	3.0360288629012193
OPENEYE_Name	~{N}-[4-(1-cyanocyclopentyl)phenyl]-2-(4-pyridylmethylamino)pyridine-3-carboxamide
SMILES	C(#N)C1(CCCC1)c2ccc(cc2)NC(=O)c3cccnc3NCc4ccncc4
Canonical_SMILES	N#CC1(CCCC1)c1ccc(cc1)NC(=O)c1cccnc1NCc1ccncc1
InChI	1/C24H23N5O/c25-17-24(11-1-2-12-24)19-5-7-20(8-6-19)29-23(30)21-4-3-13-27-22(21)28-16-18-9-14-26-15-10-18/h3-10,13-15H,1-2,11-12,16H2,(H,27,28)(H,29,30)/f/h28-29H
InChI_3D	1S/C24H23N5O/c25-17-24(11-1-2-12-24)19-5-7-20(8-6-19)29-23(30)21-4-3-13-27-22(21)28-16-18-9-14-26-15-10-18/h3-10,13-15H,1-2,11-12,16H2,(H,27,28)(H,29,30)
AuxInfo	1/1/N:19,20,2,3,4,5,6,7,8,9,21,22,10,11,12,24,1,15,14,16,13,17,18,23,25,26,27,29,28,30/E:(1,2)(5,6)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;;s2;d8;s9;s3;s4d5;s8d9;s6d7;d13;s13;;s19;s19;s20;s1s14s21s22;s15;t1;s11d12;d10s17;s16s18;s17s24;d18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s28;s29;/rC:6.5614,-1.7908,0;-.8675,.4975,0;;4.3406,-1.5127,0;3.4709,-3.014,0;3.4708,-1.0088,0;2.6011,-2.5101,0;.8749,4.5002,0;2.6099,4.4951,0;-.8675,1.5027,0;.8778,5.5054,0;2.6128,5.5003,0;.8675,.4975,0;4.3362,-2.5127,0;1.7409,4.0001,0;2.5966,-1.505,0;.8675,1.5027,0;1.7328,-.0038,0;6.8024,-4.6979,0;5.8504,-5.0095,0;6.8024,-3.6965,0;5.2598,-4.1971,0;5.8505,-3.3899,0;1.7379,3.0001,0;6.9676,-.877,0;1.7468,6.0105,0;0,2.0104,0;1.7313,-1.0038,0;1.735,2.0001,0;2.5995,.495,0;-1.3001,.2469,0;0,-.5,0;4.7743,-1.264,0;3.4709,-3.514,0;3.473,-.5089,0;2.1685,-2.7608,0;.4415,4.2508,0;3.0418,4.2432,0;-1.3012,1.7514,0;.4448,5.7554,0;3.0473,5.7477,0;6.907,-5.1868,0;7.2996,-4.6453,0;5.4177,-5.2599,0;6.0545,-5.466,0;7.2997,-3.7483,0;6.9055,-3.2072,0;4.8889,-3.8617,0;4.8879,-4.5313,0;2.2379,2.9987,0;1.2379,3.0016,0;1.298,-1.2531,0;2.1673,1.7489,0;
Duplicates	DB14765
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14765.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14765.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14765.sdf