CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08656 (8278)

Formula C₂₀H₂₀N₂O

MW 304.39

InChIKey UVERBUNNCOKGNZ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 5.1935

PSA 55.12

MR 95.6086

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.31976

PM7_Total_Energy_ev -3394.32643

PM7_Electronic_Energy_ev -26460.93188

PM7_Dipole_Debye 4.34768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.317

PM7_LUMO_Energy_ev -0.872

PM7_COSMO_Area_square_ang 335.62

PM7_COSMO_Volue_cubic_ang 385.56

PM7_Electron_Affinity_ev 0.872

PM7_Ionization_Energy_ev 8.317

PM7_Energy_Gap_ev 7.445

PM7_Global_Hardness_ev 3.7225

PM7_Global_Softness_ev 0.2686366689053056

PM7_Chemical_Potential_ev -4.5945

PM7_Electronigativity_ev 4.5945

PM7_Back_Donation_Energy_ev -0.930625

PM7_Electrophilicity_ev 2.8353835124244458

OPENEYE_Name 5-amino-2-methyl-~{N}-[(1~{R})-1-(1-naphthyl)ethyl]benzamide

SMILES c1ccc2c(c1)cccc2C(C)NC(=O)c3cc(ccc3C)N

Canonical_SMILES Nc1ccc(c(c1)C(=O)N[C@@H](c1cccc2c1cccc2)C)C

InChI 1/C20H20N2O/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,21H2,1-2H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H20N2O/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,21H2,1-2H3,(H,22,23)/t14-/m1/s1

AuxInfo 1/1/N:18,19,1,2,3,4,6,5,7,8,9,10,15,20,11,16,14,12,13,17,21,22,23/F:m/rA:43cCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d8;;d4s6;d5s11;s10;d7s12;s8d13;s9d10;s13;s15;;s14s19;s16;s17s20;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s21;s21;s22;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3215,7.2683,0;3.4504,7.7698,0;2.5847,6.2662,0;1.7371,0,0;1.7358,1.0057,0;3.4559,5.7647,0;2.6012,1.5124,0;4.3199,6.2683,0;2.5776,7.2714,0;3.4585,4.7647,0;5.1865,5.7693,0;3.5965,3.2651,0;2.5965,3.2624,0;1.7109,7.7703,0;2.5939,4.2624,0;4.3259,4.267,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;4.7546,7.5182,0;3.4513,8.2698,0;2.1528,6.0144,0;5.436,6.2027,0;4.937,5.336,0;5.6198,5.5199,0;3.5979,2.7651,0;3.5952,3.7651,0;4.0965,3.2664,0;2.0965,3.2611,0;1.7103,8.2703,0;1.2782,7.5198,0;2.1602,4.5112,0;

Duplicates DB08656

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08656.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08656.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08656.sdf

Formula	C₂₀H₂₀N₂O
MW	304.39
InChIKey	UVERBUNNCOKGNZ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	5.1935
PSA	55.12
MR	95.6086
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.31976
PM7_Total_Energy_ev	-3394.32643
PM7_Electronic_Energy_ev	-26460.93188
PM7_Dipole_Debye	4.34768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.317
PM7_LUMO_Energy_ev	-0.872
PM7_COSMO_Area_square_ang	335.62
PM7_COSMO_Volue_cubic_ang	385.56
PM7_Electron_Affinity_ev	0.872
PM7_Ionization_Energy_ev	8.317
PM7_Energy_Gap_ev	7.445
PM7_Global_Hardness_ev	3.7225
PM7_Global_Softness_ev	0.2686366689053056
PM7_Chemical_Potential_ev	-4.5945
PM7_Electronigativity_ev	4.5945
PM7_Back_Donation_Energy_ev	-0.930625
PM7_Electrophilicity_ev	2.8353835124244458
OPENEYE_Name	5-amino-2-methyl-~{N}-[(1~{R})-1-(1-naphthyl)ethyl]benzamide
SMILES	c1ccc2c(c1)cccc2C(C)NC(=O)c3cc(ccc3C)N
Canonical_SMILES	Nc1ccc(c(c1)C(=O)N[C@@H](c1cccc2c1cccc2)C)C
InChI	1/C20H20N2O/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,21H2,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H20N2O/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,21H2,1-2H3,(H,22,23)/t14-/m1/s1
AuxInfo	1/1/N:18,19,1,2,3,4,6,5,7,8,9,10,15,20,11,16,14,12,13,17,21,22,23/F:m/rA:43cCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d8;;d4s6;d5s11;s10;d7s12;s8d13;s9d10;s13;s15;;s14s19;s16;s17s20;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s21;s21;s22;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3215,7.2683,0;3.4504,7.7698,0;2.5847,6.2662,0;1.7371,0,0;1.7358,1.0057,0;3.4559,5.7647,0;2.6012,1.5124,0;4.3199,6.2683,0;2.5776,7.2714,0;3.4585,4.7647,0;5.1865,5.7693,0;3.5965,3.2651,0;2.5965,3.2624,0;1.7109,7.7703,0;2.5939,4.2624,0;4.3259,4.267,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;4.7546,7.5182,0;3.4513,8.2698,0;2.1528,6.0144,0;5.436,6.2027,0;4.937,5.336,0;5.6198,5.5199,0;3.5979,2.7651,0;3.5952,3.7651,0;4.0965,3.2664,0;2.0965,3.2611,0;1.7103,8.2703,0;1.2782,7.5198,0;2.1602,4.5112,0;
Duplicates	DB08656
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08656.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08656.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08656.sdf