CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15885 (12640)

Formula C₉H₁₁NO₂

MW 165.19

InChIKey XVAIDCNLVLTVFM-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 1.7266

PSA 38.33

MR 47.2467

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.76064

PM7_Total_Energy_ev -2030.73078

PM7_Electronic_Energy_ev -10517.03007

PM7_Dipole_Debye 2.28375

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.466

PM7_LUMO_Energy_ev -0.021

PM7_COSMO_Area_square_ang 204.95

PM7_COSMO_Volue_cubic_ang 203.28

PM7_Electron_Affinity_ev 0.021

PM7_Ionization_Energy_ev 8.466

PM7_Energy_Gap_ev 8.445

PM7_Global_Hardness_ev 4.2225

PM7_Global_Softness_ev 0.23682652457075193

PM7_Chemical_Potential_ev -4.2435

PM7_Electronigativity_ev 4.2435

PM7_Back_Donation_Energy_ev -1.055625

PM7_Electrophilicity_ev 2.132302220248668

OPENEYE_Name ~{N}-(4-methoxyphenyl)acetamide

SMILES c1cc(ccc1NC(=O)C)OC

Canonical_SMILES COc1ccc(cc1)NC(=O)C

InChI 1/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11)/f/h10H

InChI_3D 1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11)

AuxInfo 1/1/N:8,9,1,2,3,4,7,5,6,10,11,12/E:(3,4)(5,6)/F:m/E:m/rA:23nCCCCCCCCCNOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5s7;d7;s6s9;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.25,0;-1.7321,-1.75,0;-.866,3.5104,0;0,-1.75,0;-.866,-3.25,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,-2.183,0;-1.4821,-1.317,0;-2.1651,-1.5,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.433,-2,0;

Duplicates DB15885

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15885.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15885.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15885.sdf

Formula	C₉H₁₁NO₂
MW	165.19
InChIKey	XVAIDCNLVLTVFM-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	1.7266
PSA	38.33
MR	47.2467
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.76064
PM7_Total_Energy_ev	-2030.73078
PM7_Electronic_Energy_ev	-10517.03007
PM7_Dipole_Debye	2.28375
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.466
PM7_LUMO_Energy_ev	-0.021
PM7_COSMO_Area_square_ang	204.95
PM7_COSMO_Volue_cubic_ang	203.28
PM7_Electron_Affinity_ev	0.021
PM7_Ionization_Energy_ev	8.466
PM7_Energy_Gap_ev	8.445
PM7_Global_Hardness_ev	4.2225
PM7_Global_Softness_ev	0.23682652457075193
PM7_Chemical_Potential_ev	-4.2435
PM7_Electronigativity_ev	4.2435
PM7_Back_Donation_Energy_ev	-1.055625
PM7_Electrophilicity_ev	2.132302220248668
OPENEYE_Name	~{N}-(4-methoxyphenyl)acetamide
SMILES	c1cc(ccc1NC(=O)C)OC
Canonical_SMILES	COc1ccc(cc1)NC(=O)C
InChI	1/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11)/f/h10H
InChI_3D	1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11)
AuxInfo	1/1/N:8,9,1,2,3,4,7,5,6,10,11,12/E:(3,4)(5,6)/F:m/E:m/rA:23nCCCCCCCCCNOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5s7;d7;s6s9;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.25,0;-1.7321,-1.75,0;-.866,3.5104,0;0,-1.75,0;-.866,-3.25,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,-2.183,0;-1.4821,-1.317,0;-2.1651,-1.5,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.433,-2,0;
Duplicates	DB15885
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15885.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15885.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15885.sdf