CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01612 (1842)

Formula C₅H₁₁NO₂

MW 117.15

InChIKey CSDTZUBPSYWZDX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 4

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP 1.8746

PSA 38.66

MR 31.972

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.6083

PM7_Total_Energy_ev -1536.44204

PM7_Electronic_Energy_ev -6476.96631

PM7_Dipole_Debye 3.21415

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.586

PM7_LUMO_Energy_ev -1.13

PM7_COSMO_Area_square_ang 171.95

PM7_COSMO_Volue_cubic_ang 159.89

PM7_Electron_Affinity_ev 1.13

PM7_Ionization_Energy_ev 10.586

PM7_Energy_Gap_ev 9.456

PM7_Global_Hardness_ev 4.728

PM7_Global_Softness_ev 0.21150592216582065

PM7_Chemical_Potential_ev -5.858

PM7_Electronigativity_ev 5.858

PM7_Back_Donation_Energy_ev -1.182

PM7_Electrophilicity_ev 3.629035956006768

OPENEYE_Name pentyl nitrite

SMILES CCCCCON=O

Canonical_SMILES CCCCCON=O

InChI 1/C5H11NO2/c1-2-3-4-5-8-6-7/h2-5H2,1H3

InChI_3D 1S/C5H11NO2/c1-2-3-4-5-8-6-7/h2-5H2,1H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/rA:19nCCCCCNOOHHHHHHHHHHH/rB:s1;s2;s3;s4;;d6;s5s6;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;-.866,5.5,0;-.866,6.5,0;0,5,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;

Duplicates DB01612

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01612.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01612.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01612.sdf

Formula	C₅H₁₁NO₂
MW	117.15
InChIKey	CSDTZUBPSYWZDX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	4
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	1.8746
PSA	38.66
MR	31.972
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.6083
PM7_Total_Energy_ev	-1536.44204
PM7_Electronic_Energy_ev	-6476.96631
PM7_Dipole_Debye	3.21415
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.586
PM7_LUMO_Energy_ev	-1.13
PM7_COSMO_Area_square_ang	171.95
PM7_COSMO_Volue_cubic_ang	159.89
PM7_Electron_Affinity_ev	1.13
PM7_Ionization_Energy_ev	10.586
PM7_Energy_Gap_ev	9.456
PM7_Global_Hardness_ev	4.728
PM7_Global_Softness_ev	0.21150592216582065
PM7_Chemical_Potential_ev	-5.858
PM7_Electronigativity_ev	5.858
PM7_Back_Donation_Energy_ev	-1.182
PM7_Electrophilicity_ev	3.629035956006768
OPENEYE_Name	pentyl nitrite
SMILES	CCCCCON=O
Canonical_SMILES	CCCCCON=O
InChI	1/C5H11NO2/c1-2-3-4-5-8-6-7/h2-5H2,1H3
InChI_3D	1S/C5H11NO2/c1-2-3-4-5-8-6-7/h2-5H2,1H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/rA:19nCCCCCNOOHHHHHHHHHHH/rB:s1;s2;s3;s4;;d6;s5s6;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;-.866,5.5,0;-.866,6.5,0;0,5,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;
Duplicates	DB01612
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01612.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01612.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01612.sdf