CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13531_s0 (11289)

Formula C₂₀H₁₈N₂O

MW 302.38

InChIKey DWODOIKZDGJOPQ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 4.1863

PSA 41.99

MR 91.0142

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.80185

PM7_Total_Energy_ev -3366.56999

PM7_Electronic_Energy_ev -25691.72886

PM7_Dipole_Debye 1.99356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.43

PM7_LUMO_Energy_ev -0.668

PM7_COSMO_Area_square_ang 331.27

PM7_COSMO_Volue_cubic_ang 380.55

PM7_Electron_Affinity_ev 0.668

PM7_Ionization_Energy_ev 9.43

PM7_Energy_Gap_ev 8.762

PM7_Global_Hardness_ev 4.381

PM7_Global_Softness_ev 0.22825838849577723

PM7_Chemical_Potential_ev -5.049

PM7_Electronigativity_ev 5.049

PM7_Back_Donation_Energy_ev -1.09525

PM7_Electrophilicity_ev 2.90942718557407

OPENEYE_Name ~{N}-[(1~{S})-1,2-diphenylethyl]pyridine-3-carboxamide

SMILES c1ccc(cc1)CC(c2ccccc2)NC(=O)c3cccnc3

Canonical_SMILES O=C(c1cccnc1)N[C@H](c1ccccc1)Cc1ccccc1

InChI 1/C20H18N2O/c23-20(18-12-7-13-21-15-18)22-19(17-10-5-2-6-11-17)14-16-8-3-1-4-9-16/h1-13,15,19H,14H2,(H,22,23)/f/h22H

InChI_3D 1S/C20H18N2O/c23-20(18-12-7-13-21-15-18)22-19(17-10-5-2-6-11-17)14-16-8-3-1-4-9-16/h1-13,15,19H,14H2,(H,22,23)/t19-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,10,11,12,8,13,19,14,16,17,15,20,18,21,22,23/E:(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;s8d14;d9s10;d11s12;s15;s16;s17s19;d13s14;s18s20;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s22;/rC:6.2175,-2.7565,0;5.3498,3.2476,0;6.2218,-1.7565,0;5.3521,-3.2578,0;4.3497,3.252,0;5.851,2.3823,0;-.8675,.4975,0;;5.352,-1.2526,0;4.4823,-2.7539,0;3.8459,2.3822,0;5.3472,1.5125,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.4779,-1.7488,0;4.342,1.508,0;1.7328,-.0038,0;2.9636,-.8716,0;3.4648,-.0063,0;0,2.0104,0;2.5995,.495,0;1.7313,-1.0038,0;6.6501,-3.0071,0;5.6004,3.6803,0;6.6556,-1.5077,0;5.3521,-3.7578,0;4.101,3.6857,0;6.351,2.3823,0;-1.3001,.2469,0;0,-.5,0;5.3542,-.7526,0;4.0497,-3.0045,0;3.3459,2.3844,0;5.5978,1.0798,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5309,-.6209,0;2.713,-1.3042,0;3.8975,-.2569,0;2.6003,.995,0;

Duplicates DB13531_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13531_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13531_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13531_s0.sdf

Formula	C₂₀H₁₈N₂O
MW	302.38
InChIKey	DWODOIKZDGJOPQ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	4.1863
PSA	41.99
MR	91.0142
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.80185
PM7_Total_Energy_ev	-3366.56999
PM7_Electronic_Energy_ev	-25691.72886
PM7_Dipole_Debye	1.99356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.43
PM7_LUMO_Energy_ev	-0.668
PM7_COSMO_Area_square_ang	331.27
PM7_COSMO_Volue_cubic_ang	380.55
PM7_Electron_Affinity_ev	0.668
PM7_Ionization_Energy_ev	9.43
PM7_Energy_Gap_ev	8.762
PM7_Global_Hardness_ev	4.381
PM7_Global_Softness_ev	0.22825838849577723
PM7_Chemical_Potential_ev	-5.049
PM7_Electronigativity_ev	5.049
PM7_Back_Donation_Energy_ev	-1.09525
PM7_Electrophilicity_ev	2.90942718557407
OPENEYE_Name	~{N}-[(1~{S})-1,2-diphenylethyl]pyridine-3-carboxamide
SMILES	c1ccc(cc1)CC(c2ccccc2)NC(=O)c3cccnc3
Canonical_SMILES	O=C(c1cccnc1)N[C@H](c1ccccc1)Cc1ccccc1
InChI	1/C20H18N2O/c23-20(18-12-7-13-21-15-18)22-19(17-10-5-2-6-11-17)14-16-8-3-1-4-9-16/h1-13,15,19H,14H2,(H,22,23)/f/h22H
InChI_3D	1S/C20H18N2O/c23-20(18-12-7-13-21-15-18)22-19(17-10-5-2-6-11-17)14-16-8-3-1-4-9-16/h1-13,15,19H,14H2,(H,22,23)/t19-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,10,11,12,8,13,19,14,16,17,15,20,18,21,22,23/E:(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;s8d14;d9s10;d11s12;s15;s16;s17s19;d13s14;s18s20;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s22;/rC:6.2175,-2.7565,0;5.3498,3.2476,0;6.2218,-1.7565,0;5.3521,-3.2578,0;4.3497,3.252,0;5.851,2.3823,0;-.8675,.4975,0;;5.352,-1.2526,0;4.4823,-2.7539,0;3.8459,2.3822,0;5.3472,1.5125,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.4779,-1.7488,0;4.342,1.508,0;1.7328,-.0038,0;2.9636,-.8716,0;3.4648,-.0063,0;0,2.0104,0;2.5995,.495,0;1.7313,-1.0038,0;6.6501,-3.0071,0;5.6004,3.6803,0;6.6556,-1.5077,0;5.3521,-3.7578,0;4.101,3.6857,0;6.351,2.3823,0;-1.3001,.2469,0;0,-.5,0;5.3542,-.7526,0;4.0497,-3.0045,0;3.3459,2.3844,0;5.5978,1.0798,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5309,-.6209,0;2.713,-1.3042,0;3.8975,-.2569,0;2.6003,.995,0;
Duplicates	DB13531_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13531_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13531_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13531_s0.sdf