CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02131 (2390)

Formula C₉H₁₉NO

MW 157.26

InChIKey YWFHDUFNGSJLTL-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 3.1181

PSA 29.1

MR 48.7677

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.72685

PM7_Total_Energy_ev -1844.62929

PM7_Electronic_Energy_ev -10377.32122

PM7_Dipole_Debye 4.14315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.761

PM7_LUMO_Energy_ev 1.324

PM7_COSMO_Area_square_ang 231.18

PM7_COSMO_Volue_cubic_ang 233.48

PM7_Electron_Affinity_ev -1.324

PM7_Ionization_Energy_ev 9.761

PM7_Energy_Gap_ev 11.085

PM7_Global_Hardness_ev 5.5425

PM7_Global_Softness_ev 0.18042399639152007

PM7_Chemical_Potential_ev -4.2185

PM7_Electronigativity_ev 4.2185

PM7_Back_Donation_Energy_ev -1.385625

PM7_Electrophilicity_ev 1.6053894677492107

OPENEYE_Name ~{N}-[(1~{R})-1-methylheptyl]formamide

SMILES C(=O)NC(C)CCCCCC

Canonical_SMILES CCCCCC[C@H](NC=O)C

InChI 1/C9H19NO/c1-3-4-5-6-7-9(2)10-8-11/h8-9H,3-7H2,1-2H3,(H,10,11)/f/h10H

InChI_3D 1S/C9H19NO/c1-3-4-5-6-7-9(2)10-8-11/h8-9H,3-7H2,1-2H3,(H,10,11)/t9-/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,1,9,10,11/F:m/rA:30cCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s7;s3s8;s1s9;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;-1.5,5.134,0;-1.5,-1.866,0;-1.5,4.134,0;-1.5,3.134,0;-1.5,2.134,0;-1.5,1.134,0;-1.5,.134,0;-1.5,-.866,0;-.5,-.866,0;1,0,0;-.25,.433,0;-2,5.134,0;-1,5.134,0;-1.5,5.634,0;-2,-1.866,0;-1,-1.866,0;-1.5,-2.366,0;-1,4.134,0;-2,4.134,0;-1,3.134,0;-2,3.134,0;-1,2.134,0;-2,2.134,0;-2,1.134,0;-1,1.134,0;-2,.134,0;-1,.134,0;-2,-.866,0;-.25,-1.299,0;

Duplicates DB02131

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02131.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02131.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02131.sdf

Formula	C₉H₁₉NO
MW	157.26
InChIKey	YWFHDUFNGSJLTL-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	3.1181
PSA	29.1
MR	48.7677
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.72685
PM7_Total_Energy_ev	-1844.62929
PM7_Electronic_Energy_ev	-10377.32122
PM7_Dipole_Debye	4.14315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.761
PM7_LUMO_Energy_ev	1.324
PM7_COSMO_Area_square_ang	231.18
PM7_COSMO_Volue_cubic_ang	233.48
PM7_Electron_Affinity_ev	-1.324
PM7_Ionization_Energy_ev	9.761
PM7_Energy_Gap_ev	11.085
PM7_Global_Hardness_ev	5.5425
PM7_Global_Softness_ev	0.18042399639152007
PM7_Chemical_Potential_ev	-4.2185
PM7_Electronigativity_ev	4.2185
PM7_Back_Donation_Energy_ev	-1.385625
PM7_Electrophilicity_ev	1.6053894677492107
OPENEYE_Name	~{N}-[(1~{R})-1-methylheptyl]formamide
SMILES	C(=O)NC(C)CCCCCC
Canonical_SMILES	CCCCCC[C@H](NC=O)C
InChI	1/C9H19NO/c1-3-4-5-6-7-9(2)10-8-11/h8-9H,3-7H2,1-2H3,(H,10,11)/f/h10H
InChI_3D	1S/C9H19NO/c1-3-4-5-6-7-9(2)10-8-11/h8-9H,3-7H2,1-2H3,(H,10,11)/t9-/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,1,9,10,11/F:m/rA:30cCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s7;s3s8;s1s9;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;-1.5,5.134,0;-1.5,-1.866,0;-1.5,4.134,0;-1.5,3.134,0;-1.5,2.134,0;-1.5,1.134,0;-1.5,.134,0;-1.5,-.866,0;-.5,-.866,0;1,0,0;-.25,.433,0;-2,5.134,0;-1,5.134,0;-1.5,5.634,0;-2,-1.866,0;-1,-1.866,0;-1.5,-2.366,0;-1,4.134,0;-2,4.134,0;-1,3.134,0;-2,3.134,0;-1,2.134,0;-2,2.134,0;-2,1.134,0;-1,1.134,0;-2,.134,0;-1,.134,0;-2,-.866,0;-.25,-1.299,0;
Duplicates	DB02131
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02131.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02131.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02131.sdf