CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15349_t1 (4904)

Formula C₃H₇NO

MW 73.09

InChIKey NDEOFSCLJFPNSR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 1.1612

PSA 29.43

MR 21.273

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.87232

PM7_Total_Energy_ev -942.64529

PM7_Electronic_Energy_ev -3296.9101

PM7_Dipole_Debye 2.53939

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.688

PM7_LUMO_Energy_ev -0.618

PM7_COSMO_Area_square_ang 116.16

PM7_COSMO_Volue_cubic_ang 103.24

PM7_Electron_Affinity_ev 0.618

PM7_Ionization_Energy_ev 9.688

PM7_Energy_Gap_ev 9.07

PM7_Global_Hardness_ev 4.535

PM7_Global_Softness_ev 0.2205071664829107

PM7_Chemical_Potential_ev -5.153

PM7_Electronigativity_ev 5.153

PM7_Back_Donation_Energy_ev -1.13375

PM7_Electrophilicity_ev 2.92760848952591

OPENEYE_Name 2-nitrosopropane

SMILES C(C)(C)N=O

Canonical_SMILES CC(N=O)C

InChI 1/C3H7NO/c1-3(2)4-5/h3H,1-2H3

InChI_3D 1S/C3H7NO/c1-3(2)4-5/h3H,1-2H3

AuxInfo 1/0/N:2,3,1,4,5/E:(1,2)/rA:12nCCCNOHHHHHHH/rB:s1;s1;s1;d4;s1;s2;s2;s2;s3;s3;s3;/rC:;1,0,0;0,-1,0;-1,0,0;-1.5,-.866,0;0,.5,0;1,.5,0;1,-.5,0;1.5,0,0;-.5,-1,0;0,-1.5,0;.5,-1,0;

Duplicates ChEBI15349_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15349_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15349_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15349_t1.sdf

Formula	C₃H₇NO
MW	73.09
InChIKey	NDEOFSCLJFPNSR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	1.1612
PSA	29.43
MR	21.273
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.87232
PM7_Total_Energy_ev	-942.64529
PM7_Electronic_Energy_ev	-3296.9101
PM7_Dipole_Debye	2.53939
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.688
PM7_LUMO_Energy_ev	-0.618
PM7_COSMO_Area_square_ang	116.16
PM7_COSMO_Volue_cubic_ang	103.24
PM7_Electron_Affinity_ev	0.618
PM7_Ionization_Energy_ev	9.688
PM7_Energy_Gap_ev	9.07
PM7_Global_Hardness_ev	4.535
PM7_Global_Softness_ev	0.2205071664829107
PM7_Chemical_Potential_ev	-5.153
PM7_Electronigativity_ev	5.153
PM7_Back_Donation_Energy_ev	-1.13375
PM7_Electrophilicity_ev	2.92760848952591
OPENEYE_Name	2-nitrosopropane
SMILES	C(C)(C)N=O
Canonical_SMILES	CC(N=O)C
InChI	1/C3H7NO/c1-3(2)4-5/h3H,1-2H3
InChI_3D	1S/C3H7NO/c1-3(2)4-5/h3H,1-2H3
AuxInfo	1/0/N:2,3,1,4,5/E:(1,2)/rA:12nCCCNOHHHHHHH/rB:s1;s1;s1;d4;s1;s2;s2;s2;s3;s3;s3;/rC:;1,0,0;0,-1,0;-1,0,0;-1.5,-.866,0;0,.5,0;1,.5,0;1,-.5,0;1.5,0,0;-.5,-1,0;0,-1.5,0;.5,-1,0;
Duplicates	ChEBI15349_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15349_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15349_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15349_t1.sdf