CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49042_t0 (14163)

Formula C₃H₇NO₃

MW 105.09

InChIKey YISPKQZWSIMXMX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.87

logP 0.0601

PSA 69.89

MR 24.2213

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.61743

PM7_Total_Energy_ev -1532.36758

PM7_Electronic_Energy_ev -5704.2512

PM7_Dipole_Debye 5.14659

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.08

PM7_LUMO_Energy_ev -0.341

PM7_COSMO_Area_square_ang 138.4

PM7_COSMO_Volue_cubic_ang 124.83

PM7_Electron_Affinity_ev 0.341

PM7_Ionization_Energy_ev 11.08

PM7_Energy_Gap_ev 10.739

PM7_Global_Hardness_ev 5.3695

PM7_Global_Softness_ev 0.1862370798025887

PM7_Chemical_Potential_ev -5.7105

PM7_Electronigativity_ev 5.7105

PM7_Back_Donation_Energy_ev -1.342375

PM7_Electrophilicity_ev 3.0365779169382625

OPENEYE_Name 3-nitropropan-1-ol

SMILES C(C[N+](=O)[O-])CO

Canonical_SMILES OCCC[N](=O)O

InChI 1/C3H7NO3/c5-3-1-2-4(6)7/h5H,1-3H2

InChI_3D 1S/C3H8NO3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)

AuxInfo 1/0/N:1,2,3,4,7,5,6/E:(6,7)/CRV:4.5/rA:14nCCCN+O-OOHHHHHHH/rB:s1;s1;s2;s4;d4;s3;s1;s1;s2;s2;s3;s3;s7;/rC:;1,0,0;-1,0,0;2,0,0;2.5,.866,0;2.5,-.866,0;-2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;-2.25,-.433,0;

Duplicates ChEBI49042_t0;ChEBI49042_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49042_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49042_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49042_t0.sdf

Formula	C₃H₇NO₃
MW	105.09
InChIKey	YISPKQZWSIMXMX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.87
logP	0.0601
PSA	69.89
MR	24.2213
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.61743
PM7_Total_Energy_ev	-1532.36758
PM7_Electronic_Energy_ev	-5704.2512
PM7_Dipole_Debye	5.14659
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.08
PM7_LUMO_Energy_ev	-0.341
PM7_COSMO_Area_square_ang	138.4
PM7_COSMO_Volue_cubic_ang	124.83
PM7_Electron_Affinity_ev	0.341
PM7_Ionization_Energy_ev	11.08
PM7_Energy_Gap_ev	10.739
PM7_Global_Hardness_ev	5.3695
PM7_Global_Softness_ev	0.1862370798025887
PM7_Chemical_Potential_ev	-5.7105
PM7_Electronigativity_ev	5.7105
PM7_Back_Donation_Energy_ev	-1.342375
PM7_Electrophilicity_ev	3.0365779169382625
OPENEYE_Name	3-nitropropan-1-ol
SMILES	C(C[N+](=O)[O-])CO
Canonical_SMILES	OCCC[N](=O)O
InChI	1/C3H7NO3/c5-3-1-2-4(6)7/h5H,1-3H2
InChI_3D	1S/C3H8NO3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)
AuxInfo	1/0/N:1,2,3,4,7,5,6/E:(6,7)/CRV:4.5/rA:14nCCCN+O-OOHHHHHHH/rB:s1;s1;s2;s4;d4;s3;s1;s1;s2;s2;s3;s3;s7;/rC:;1,0,0;-1,0,0;2,0,0;2.5,.866,0;2.5,-.866,0;-2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;-2.25,-.433,0;
Duplicates	ChEBI49042_t0;ChEBI49042_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49042_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49042_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49042_t0.sdf