CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04764_p0 (5094)

Formula C₂₆H₂₉N₃O

MW 399.53

InChIKey CCLHROFBSWWOQO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.82

logP 4.9835

PSA 59.22

MR 124.777

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.58529

PM7_Total_Energy_ev -4438.85532

PM7_Electronic_Energy_ev -39487.42348

PM7_Dipole_Debye 5.61217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.366

PM7_LUMO_Energy_ev -0.597

PM7_COSMO_Area_square_ang 441.71

PM7_COSMO_Volue_cubic_ang 520.52

PM7_Electron_Affinity_ev 0.597

PM7_Ionization_Energy_ev 9.366

PM7_Energy_Gap_ev 8.769

PM7_Global_Hardness_ev 4.3845

PM7_Global_Softness_ev 0.22807617744326605

PM7_Chemical_Potential_ev -4.9815

PM7_Electronigativity_ev 4.9815

PM7_Back_Donation_Energy_ev -1.096125

PM7_Electrophilicity_ev 2.8298942011631887

OPENEYE_Name [4-[3-(aminomethyl)phenyl]-1-piperidyl]-[5-(2-phenylethyl)-3-pyridyl]methanone

SMILES c1ccc(cc1)CCc2cc(cnc2)C(=O)N3CCC(CC3)c4cccc(c4)CN

Canonical_SMILES NCc1cccc(c1)C1CCN(CC1)C(=O)c1cncc(c1)CCc1ccccc1

InChI 1/C26H29N3O/c27-17-21-7-4-8-24(15-21)23-11-13-29(14-12-23)26(30)25-16-22(18-28-19-25)10-9-20-5-2-1-3-6-20/h1-8,15-16,18-19,23H,9-14,17,27H2

InChI_3D 1S/C26H29N3O/c27-17-21-7-4-8-24(15-21)23-11-13-29(14-12-23)26(30)25-16-22(18-28-19-25)10-9-20-5-2-1-3-6-20/h1-8,15-16,18-19,23H,9-14,17,27H2

AuxInfo 1/0/N:1,2,3,4,6,7,8,5,24,25,19,20,21,22,10,9,26,12,11,15,16,17,23,14,13,18,29,27,28,30/E:(2,3)(5,6)(11,12)(13,14)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;;;d9s11;s5d10;d6s7;d8s10;s9d12;s13;;;s19;s20;s14s19s20;s15;s17s24;s16;d11s12;s18s21s22;s26;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s25;s26;s26;s29;s29;/rC:5.203,-2.014,0;4.3377,-2.5153,0;5.2073,-1.014,0;1.0297,-5.6944,0;.3832,-4.9315,0;3.4679,-2.0114,0;4.3376,-.5101,0;.6877,-6.6397,0;;-.9438,-6.0494,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;-.6018,-5.1042,0;3.4634,-1.0063,0;-.3008,-6.822,0;.8675,.4975,0;-1.7328,-.0038,0;-2.5956,-3.2679,0;-.8606,-3.2654,0;-2.597,-2.2627,0;-.862,-2.2602,0;-1.7273,-3.7642,0;2.5981,-.505,0;1.7328,-.0038,0;-.8961,-8.4676,0;0,2.0104,0;-1.7303,-1.7538,0;-1.2363,-9.4079,0;-2.5995,.495,0;5.6356,-2.2646,0;4.3377,-3.0153,0;5.6411,-.7652,0;1.5218,-5.6059,0;.5533,-4.4613,0;3.0352,-2.2621,0;4.3398,-.0101,0;1.011,-7.0211,0;0,-.5,0;-1.4363,-6.1358,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.765,-3.7383,0;-3.0882,-3.1823,0;-.3682,-3.1783,0;-.6898,-3.7353,0;-3.0891,-2.3512,0;-2.7706,-1.7938,0;-.6898,-1.7908,0;-.3697,-2.3473,0;-2.0478,-4.148,0;2.3475,-.9377,0;2.8487,-.0724,0;1.9834,.4289,0;1.4822,-.4364,0;-.4259,-8.6377,0;-1.3663,-8.2975,0;-.9142,-9.7903,0;-1.7285,-9.4957,0;

Duplicates DB04764_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04764_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04764_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04764_p0.sdf

Formula	C₂₆H₂₉N₃O
MW	399.53
InChIKey	CCLHROFBSWWOQO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.82
logP	4.9835
PSA	59.22
MR	124.777
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.58529
PM7_Total_Energy_ev	-4438.85532
PM7_Electronic_Energy_ev	-39487.42348
PM7_Dipole_Debye	5.61217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.366
PM7_LUMO_Energy_ev	-0.597
PM7_COSMO_Area_square_ang	441.71
PM7_COSMO_Volue_cubic_ang	520.52
PM7_Electron_Affinity_ev	0.597
PM7_Ionization_Energy_ev	9.366
PM7_Energy_Gap_ev	8.769
PM7_Global_Hardness_ev	4.3845
PM7_Global_Softness_ev	0.22807617744326605
PM7_Chemical_Potential_ev	-4.9815
PM7_Electronigativity_ev	4.9815
PM7_Back_Donation_Energy_ev	-1.096125
PM7_Electrophilicity_ev	2.8298942011631887
OPENEYE_Name	[4-[3-(aminomethyl)phenyl]-1-piperidyl]-[5-(2-phenylethyl)-3-pyridyl]methanone
SMILES	c1ccc(cc1)CCc2cc(cnc2)C(=O)N3CCC(CC3)c4cccc(c4)CN
Canonical_SMILES	NCc1cccc(c1)C1CCN(CC1)C(=O)c1cncc(c1)CCc1ccccc1
InChI	1/C26H29N3O/c27-17-21-7-4-8-24(15-21)23-11-13-29(14-12-23)26(30)25-16-22(18-28-19-25)10-9-20-5-2-1-3-6-20/h1-8,15-16,18-19,23H,9-14,17,27H2
InChI_3D	1S/C26H29N3O/c27-17-21-7-4-8-24(15-21)23-11-13-29(14-12-23)26(30)25-16-22(18-28-19-25)10-9-20-5-2-1-3-6-20/h1-8,15-16,18-19,23H,9-14,17,27H2
AuxInfo	1/0/N:1,2,3,4,6,7,8,5,24,25,19,20,21,22,10,9,26,12,11,15,16,17,23,14,13,18,29,27,28,30/E:(2,3)(5,6)(11,12)(13,14)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;;;d9s11;s5d10;d6s7;d8s10;s9d12;s13;;;s19;s20;s14s19s20;s15;s17s24;s16;d11s12;s18s21s22;s26;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s25;s26;s26;s29;s29;/rC:5.203,-2.014,0;4.3377,-2.5153,0;5.2073,-1.014,0;1.0297,-5.6944,0;.3832,-4.9315,0;3.4679,-2.0114,0;4.3376,-.5101,0;.6877,-6.6397,0;;-.9438,-6.0494,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;-.6018,-5.1042,0;3.4634,-1.0063,0;-.3008,-6.822,0;.8675,.4975,0;-1.7328,-.0038,0;-2.5956,-3.2679,0;-.8606,-3.2654,0;-2.597,-2.2627,0;-.862,-2.2602,0;-1.7273,-3.7642,0;2.5981,-.505,0;1.7328,-.0038,0;-.8961,-8.4676,0;0,2.0104,0;-1.7303,-1.7538,0;-1.2363,-9.4079,0;-2.5995,.495,0;5.6356,-2.2646,0;4.3377,-3.0153,0;5.6411,-.7652,0;1.5218,-5.6059,0;.5533,-4.4613,0;3.0352,-2.2621,0;4.3398,-.0101,0;1.011,-7.0211,0;0,-.5,0;-1.4363,-6.1358,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.765,-3.7383,0;-3.0882,-3.1823,0;-.3682,-3.1783,0;-.6898,-3.7353,0;-3.0891,-2.3512,0;-2.7706,-1.7938,0;-.6898,-1.7908,0;-.3697,-2.3473,0;-2.0478,-4.148,0;2.3475,-.9377,0;2.8487,-.0724,0;1.9834,.4289,0;1.4822,-.4364,0;-.4259,-8.6377,0;-1.3663,-8.2975,0;-.9142,-9.7903,0;-1.7285,-9.4957,0;
Duplicates	DB04764_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04764_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04764_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04764_p0.sdf