CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03061 (3337)

Formula C₈H₁₇NO

MW 143.23

InChIKey GFVRKPKAQHTAQK-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 5

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 2.37

logP 2.728

PSA 29.1

MR 43.9607

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.75362

PM7_Total_Energy_ev -1694.66972

PM7_Electronic_Energy_ev -9112.27899

PM7_Dipole_Debye 4.17049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.762

PM7_LUMO_Energy_ev 1.323

PM7_COSMO_Area_square_ang 211.18

PM7_COSMO_Volue_cubic_ang 211.26

PM7_Electron_Affinity_ev -1.323

PM7_Ionization_Energy_ev 9.762

PM7_Energy_Gap_ev 11.085

PM7_Global_Hardness_ev 5.5425

PM7_Global_Softness_ev 0.18042399639152007

PM7_Chemical_Potential_ev -4.2195

PM7_Electronigativity_ev 4.2195

PM7_Back_Donation_Energy_ev -1.385625

PM7_Electrophilicity_ev 1.6061506765899864

OPENEYE_Name ~{N}-[(1~{S})-1-methylhexyl]formamide

SMILES C(=O)NC(C)CCCCC

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

InChI 1/C8H17NO/c1-3-4-5-6-8(2)9-7-10/h7-8H,3-6H2,1-2H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H17NO/c1-3-4-5-6-8(2)9-7-10/h7-8H,3-6H2,1-2H3,(H,9,10)/t8-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,1,8,9,10/F:m/rA:27cCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s3s7;s1s8;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;-1.5,4.134,0;-1.5,-1.866,0;-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;-2,4.134,0;-1,4.134,0;-1.5,4.634,0;-2,-1.866,0;-1,-1.866,0;-1.5,-2.366,0;-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 DB03061

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03061.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03061.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03061.sdf

Formula	C₈H₁₇NO
MW	143.23
InChIKey	GFVRKPKAQHTAQK-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	5
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	2.37
logP	2.728
PSA	29.1
MR	43.9607
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.75362
PM7_Total_Energy_ev	-1694.66972
PM7_Electronic_Energy_ev	-9112.27899
PM7_Dipole_Debye	4.17049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.762
PM7_LUMO_Energy_ev	1.323
PM7_COSMO_Area_square_ang	211.18
PM7_COSMO_Volue_cubic_ang	211.26
PM7_Electron_Affinity_ev	-1.323
PM7_Ionization_Energy_ev	9.762
PM7_Energy_Gap_ev	11.085
PM7_Global_Hardness_ev	5.5425
PM7_Global_Softness_ev	0.18042399639152007
PM7_Chemical_Potential_ev	-4.2195
PM7_Electronigativity_ev	4.2195
PM7_Back_Donation_Energy_ev	-1.385625
PM7_Electrophilicity_ev	1.6061506765899864
OPENEYE_Name	~{N}-[(1~{S})-1-methylhexyl]formamide
SMILES	C(=O)NC(C)CCCCC
Canonical_SMILES	C[C@H](NC=O)CCCCC
InChI	1/C8H17NO/c1-3-4-5-6-8(2)9-7-10/h7-8H,3-6H2,1-2H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H17NO/c1-3-4-5-6-8(2)9-7-10/h7-8H,3-6H2,1-2H3,(H,9,10)/t8-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,1,8,9,10/F:m/rA:27cCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s3s7;s1s8;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;-1.5,4.134,0;-1.5,-1.866,0;-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;-2,4.134,0;-1,4.134,0;-1.5,4.634,0;-2,-1.866,0;-1,-1.866,0;-1.5,-2.366,0;-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	DB03061
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03061.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03061.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03061.sdf