CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04105 (4405)

Formula C₈H₁₇NO

MW 143.23

InChIKey YAUHDTOEJHVKJO-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 7

Unbranched_Chain 10

Chiral_Centers 0

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 2.33

logP 2.7296

PSA 29.1

MR 43.9607

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.16969

PM7_Total_Energy_ev -1694.57391

PM7_Electronic_Energy_ev -8832.92645

PM7_Dipole_Debye 3.94409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.81

PM7_LUMO_Energy_ev 1.285

PM7_COSMO_Area_square_ang 214.87

PM7_COSMO_Volue_cubic_ang 211.1

PM7_Electron_Affinity_ev -1.285

PM7_Ionization_Energy_ev 9.81

PM7_Energy_Gap_ev 11.095

PM7_Global_Hardness_ev 5.5475

PM7_Global_Softness_ev 0.18026137899954936

PM7_Chemical_Potential_ev -4.2625

PM7_Electronigativity_ev 4.2625

PM7_Back_Donation_Energy_ev -1.386875

PM7_Electrophilicity_ev 1.6375760477692654

OPENEYE_Name ~{N}-heptylformamide

SMILES C(=O)NCCCCCCC

Canonical_SMILES CCCCCCCNC=O

InChI 1/C8H17NO/c1-2-3-4-5-6-7-9-8-10/h8H,2-7H2,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H17NO/c1-2-3-4-5-6-7-9-8-10/h8H,2-7H2,1H3,(H,9,10)

AuxInfo 1/1/N:2,3,4,5,6,7,8,1,9,10/F:m/rA:27nCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s1s8;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;-7.5,-.866,0;-6.5,-.866,0;-5.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;-2.5,-.866,0;-1.5,-.866,0;-.5,-.866,0;1,0,0;-.25,.433,0;-7.5,-.366,0;-8,-.866,0;-7.5,-1.366,0;-6.5,-1.366,0;-6.5,-.366,0;-5.5,-1.366,0;-5.5,-.366,0;-4.5,-1.366,0;-4.5,-.366,0;-3.5,-1.366,0;-3.5,-.366,0;-2.5,-1.366,0;-2.5,-.366,0;-1.5,-1.366,0;-1.5,-.366,0;-.25,-1.299,0;

Duplicates DB04105

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04105.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04105.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04105.sdf

Formula	C₈H₁₇NO
MW	143.23
InChIKey	YAUHDTOEJHVKJO-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	7
Unbranched_Chain	10
Chiral_Centers	0
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	2.33
logP	2.7296
PSA	29.1
MR	43.9607
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.16969
PM7_Total_Energy_ev	-1694.57391
PM7_Electronic_Energy_ev	-8832.92645
PM7_Dipole_Debye	3.94409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.81
PM7_LUMO_Energy_ev	1.285
PM7_COSMO_Area_square_ang	214.87
PM7_COSMO_Volue_cubic_ang	211.1
PM7_Electron_Affinity_ev	-1.285
PM7_Ionization_Energy_ev	9.81
PM7_Energy_Gap_ev	11.095
PM7_Global_Hardness_ev	5.5475
PM7_Global_Softness_ev	0.18026137899954936
PM7_Chemical_Potential_ev	-4.2625
PM7_Electronigativity_ev	4.2625
PM7_Back_Donation_Energy_ev	-1.386875
PM7_Electrophilicity_ev	1.6375760477692654
OPENEYE_Name	~{N}-heptylformamide
SMILES	C(=O)NCCCCCCC
Canonical_SMILES	CCCCCCCNC=O
InChI	1/C8H17NO/c1-2-3-4-5-6-7-9-8-10/h8H,2-7H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H17NO/c1-2-3-4-5-6-7-9-8-10/h8H,2-7H2,1H3,(H,9,10)
AuxInfo	1/1/N:2,3,4,5,6,7,8,1,9,10/F:m/rA:27nCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s1s8;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;-7.5,-.866,0;-6.5,-.866,0;-5.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;-2.5,-.866,0;-1.5,-.866,0;-.5,-.866,0;1,0,0;-.25,.433,0;-7.5,-.366,0;-8,-.866,0;-7.5,-1.366,0;-6.5,-1.366,0;-6.5,-.366,0;-5.5,-1.366,0;-5.5,-.366,0;-4.5,-1.366,0;-4.5,-.366,0;-3.5,-1.366,0;-3.5,-.366,0;-2.5,-1.366,0;-2.5,-.366,0;-1.5,-1.366,0;-1.5,-.366,0;-.25,-1.299,0;
Duplicates	DB04105
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04105.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04105.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04105.sdf