CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104456_t1 (4632)

Formula C₄H₇NO

MW 85.11

InChIKey WTGAHANGKXPOFM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.67

logP 1.6765

PSA 29.43

MR 25.606

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.94114

PM7_Total_Energy_ev -1064.99219

PM7_Electronic_Energy_ev -3924.74426

PM7_Dipole_Debye 4.94651

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.201

PM7_LUMO_Energy_ev -1.068

PM7_COSMO_Area_square_ang 129.66

PM7_COSMO_Volue_cubic_ang 116.29

PM7_Electron_Affinity_ev 1.068

PM7_Ionization_Energy_ev 9.201

PM7_Energy_Gap_ev 8.133

PM7_Global_Hardness_ev 4.0665

PM7_Global_Softness_ev 0.24591171769334808

PM7_Chemical_Potential_ev -5.1345

PM7_Electronigativity_ev 5.1345

PM7_Back_Donation_Energy_ev -1.016625

PM7_Electrophilicity_ev 3.2414964035411287

OPENEYE_Name 2-methyl-1-nitroso-prop-1-ene

SMILES CC(=CN=O)C

Canonical_SMILES O=NC=C(C)C

InChI 1/C4H7NO/c1-4(2)3-5-6/h3H,1-2H3

InChI_3D 1S/C4H7NO/c1-4(2)3-5-6/h3H,1-2H3

AuxInfo 1/0/N:1,4,2,3,5,6/E:(1,2)/rA:13nCCCCNOHHHHHHH/rB:;s1d2;s3;s2;d5;s1;s1;s1;s2;s4;s4;s4;/rC:;.866,1.5,0;0,1,0;-.866,1.5,0;.866,2.5,0;1.7321,3,0;.5,0,0;0,-.5,0;-.5,0,0;1.299,1.25,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;

Duplicates CHEMBL104456_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104456_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104456_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104456_t1.sdf

Formula	C₄H₇NO
MW	85.11
InChIKey	WTGAHANGKXPOFM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.67
logP	1.6765
PSA	29.43
MR	25.606
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.94114
PM7_Total_Energy_ev	-1064.99219
PM7_Electronic_Energy_ev	-3924.74426
PM7_Dipole_Debye	4.94651
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.201
PM7_LUMO_Energy_ev	-1.068
PM7_COSMO_Area_square_ang	129.66
PM7_COSMO_Volue_cubic_ang	116.29
PM7_Electron_Affinity_ev	1.068
PM7_Ionization_Energy_ev	9.201
PM7_Energy_Gap_ev	8.133
PM7_Global_Hardness_ev	4.0665
PM7_Global_Softness_ev	0.24591171769334808
PM7_Chemical_Potential_ev	-5.1345
PM7_Electronigativity_ev	5.1345
PM7_Back_Donation_Energy_ev	-1.016625
PM7_Electrophilicity_ev	3.2414964035411287
OPENEYE_Name	2-methyl-1-nitroso-prop-1-ene
SMILES	CC(=CN=O)C
Canonical_SMILES	O=NC=C(C)C
InChI	1/C4H7NO/c1-4(2)3-5-6/h3H,1-2H3
InChI_3D	1S/C4H7NO/c1-4(2)3-5-6/h3H,1-2H3
AuxInfo	1/0/N:1,4,2,3,5,6/E:(1,2)/rA:13nCCCCNOHHHHHHH/rB:;s1d2;s3;s2;d5;s1;s1;s1;s2;s4;s4;s4;/rC:;.866,1.5,0;0,1,0;-.866,1.5,0;.866,2.5,0;1.7321,3,0;.5,0,0;0,-.5,0;-.5,0,0;1.299,1.25,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;
Duplicates	CHEMBL104456_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104456_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104456_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104456_t1.sdf