CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00281_p0 (240)

Formula C₁₄H₂₂N₂O

MW 234.34

InChIKey NNJVILVZKWQKPM-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 2.6567

PSA 32.34

MR 72.8107

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.42682

PM7_Total_Energy_ev -2684.4851

PM7_Electronic_Energy_ev -19061.2617

PM7_Dipole_Debye 4.90409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.672

PM7_LUMO_Energy_ev 0.171

PM7_COSMO_Area_square_ang 287.83

PM7_COSMO_Volue_cubic_ang 321.27

PM7_Electron_Affinity_ev -0.171

PM7_Ionization_Energy_ev 8.672

PM7_Energy_Gap_ev 8.843

PM7_Global_Hardness_ev 4.4215

PM7_Global_Softness_ev 0.22616759018432658

PM7_Chemical_Potential_ev -4.2505

PM7_Electronigativity_ev 4.2505

PM7_Back_Donation_Energy_ev -1.105375

PM7_Electrophilicity_ev 2.04305668325229

OPENEYE_Name 2-(diethylamino)-~{N}-(2,6-dimethylphenyl)acetamide

SMILES c1cc(c(c(c1)C)NC(=O)CN(CC)CC)C

Canonical_SMILES CCN(CC(=O)Nc1c(C)cccc1C)CC

InChI 1/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)/f/h15H

InChI_3D 1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)

AuxInfo 1/1/N:10,11,8,9,13,14,1,2,3,12,4,5,7,6,15,16,17/E:(1,2)(3,4)(5,6)(8,9)(11,12)/F:m/E:m/rA:39nCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;s5;;;s7;s10;s11;s6s7;s12s13s14;d7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;-1.735,2.0001,0;2.3856,2.3732,0;-.866,6.5104,0;2.5981,6.5104,0;.866,4.5104,0;0,6.0104,0;1.7321,6.0104,0;0,3.0104,0;.866,5.5104,0;1.7321,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.616,6.9434,0;-1.116,6.0774,0;-1.299,6.7604,0;2.3481,6.9434,0;2.8481,6.0774,0;3.0311,6.7604,0;.366,4.5104,0;1.366,4.5104,0;.25,6.4434,0;-.25,5.5774,0;1.9821,5.5774,0;1.4821,6.4434,0;-.433,3.2604,0;

Duplicates DB00281_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00281_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00281_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00281_p0.sdf

Formula	C₁₄H₂₂N₂O
MW	234.34
InChIKey	NNJVILVZKWQKPM-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	2.6567
PSA	32.34
MR	72.8107
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.42682
PM7_Total_Energy_ev	-2684.4851
PM7_Electronic_Energy_ev	-19061.2617
PM7_Dipole_Debye	4.90409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.672
PM7_LUMO_Energy_ev	0.171
PM7_COSMO_Area_square_ang	287.83
PM7_COSMO_Volue_cubic_ang	321.27
PM7_Electron_Affinity_ev	-0.171
PM7_Ionization_Energy_ev	8.672
PM7_Energy_Gap_ev	8.843
PM7_Global_Hardness_ev	4.4215
PM7_Global_Softness_ev	0.22616759018432658
PM7_Chemical_Potential_ev	-4.2505
PM7_Electronigativity_ev	4.2505
PM7_Back_Donation_Energy_ev	-1.105375
PM7_Electrophilicity_ev	2.04305668325229
OPENEYE_Name	2-(diethylamino)-~{N}-(2,6-dimethylphenyl)acetamide
SMILES	c1cc(c(c(c1)C)NC(=O)CN(CC)CC)C
Canonical_SMILES	CCN(CC(=O)Nc1c(C)cccc1C)CC
InChI	1/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)/f/h15H
InChI_3D	1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)
AuxInfo	1/1/N:10,11,8,9,13,14,1,2,3,12,4,5,7,6,15,16,17/E:(1,2)(3,4)(5,6)(8,9)(11,12)/F:m/E:m/rA:39nCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;s5;;;s7;s10;s11;s6s7;s12s13s14;d7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;-1.735,2.0001,0;2.3856,2.3732,0;-.866,6.5104,0;2.5981,6.5104,0;.866,4.5104,0;0,6.0104,0;1.7321,6.0104,0;0,3.0104,0;.866,5.5104,0;1.7321,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.616,6.9434,0;-1.116,6.0774,0;-1.299,6.7604,0;2.3481,6.9434,0;2.8481,6.0774,0;3.0311,6.7604,0;.366,4.5104,0;1.366,4.5104,0;.25,6.4434,0;-.25,5.5774,0;1.9821,5.5774,0;1.4821,6.4434,0;-.433,3.2604,0;
Duplicates	DB00281_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00281_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00281_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00281_p0.sdf