CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179583 (95553)

Formula C₄H₆N₂O

MW 98.1

InChIKey JRMKJOOJKCAEJK-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.02

logP -0.098

PSA 48.91

MR 24.7155

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.3626

PM7_Total_Energy_ev -1238.82641

PM7_Electronic_Energy_ev -4867.80174

PM7_Dipole_Debye 1.44408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.615

PM7_LUMO_Energy_ev 0.656

PM7_COSMO_Area_square_ang 129.54

PM7_COSMO_Volue_cubic_ang 117.09

PM7_Electron_Affinity_ev -0.656

PM7_Ionization_Energy_ev 9.615

PM7_Energy_Gap_ev 10.271

PM7_Global_Hardness_ev 5.1355

PM7_Global_Softness_ev 0.19472300652322072

PM7_Chemical_Potential_ev -4.4795

PM7_Electronigativity_ev 4.4795

PM7_Back_Donation_Energy_ev -1.283875

PM7_Electrophilicity_ev 1.9536481598675883

OPENEYE_Name 1~{H}-pyrazol-4-ylmethanol

SMILES c1c(c[nH]n1)CO

Canonical_SMILES OCc1c[nH]nc1

InChI 1/C4H6N2O/c7-3-4-1-5-6-2-4/h1-2,7H,3H2,(H,5,6)/f/h5H

InChI_3D 1S/C4H6N2O/c7-3-4-1-5-6-2-4/h1-2,7H,3H2,(H,5,6)

AuxInfo 1/1/N:1,2,4,3,5,6,7/E:(1,2)(5,6)/F:2,1,4,3,6,5,7/rA:13nCCCCNNOHHHHHH/rB:;s1d2;s3;d1;s2s5;s4;s1;s2;s4;s4;s6;s7;/rC:-.3065,.9518,0;1.0015,0,0;;-.5888,-.8082,0;.5008,1.5426,0;1.3133,.9518,0;-1.1777,-1.6165,0;-.7821,1.1061,0;1.2949,-.4049,0;-.1847,-1.1027,0;-.993,-.5138,0;1.789,1.1056,0;-.9749,-2.0735,0;

Duplicates ChEBI179583

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179583.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179583.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179583.sdf

Formula	C₄H₆N₂O
MW	98.1
InChIKey	JRMKJOOJKCAEJK-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.02
logP	-0.098
PSA	48.91
MR	24.7155
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.3626
PM7_Total_Energy_ev	-1238.82641
PM7_Electronic_Energy_ev	-4867.80174
PM7_Dipole_Debye	1.44408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.615
PM7_LUMO_Energy_ev	0.656
PM7_COSMO_Area_square_ang	129.54
PM7_COSMO_Volue_cubic_ang	117.09
PM7_Electron_Affinity_ev	-0.656
PM7_Ionization_Energy_ev	9.615
PM7_Energy_Gap_ev	10.271
PM7_Global_Hardness_ev	5.1355
PM7_Global_Softness_ev	0.19472300652322072
PM7_Chemical_Potential_ev	-4.4795
PM7_Electronigativity_ev	4.4795
PM7_Back_Donation_Energy_ev	-1.283875
PM7_Electrophilicity_ev	1.9536481598675883
OPENEYE_Name	1~{H}-pyrazol-4-ylmethanol
SMILES	c1c(c[nH]n1)CO
Canonical_SMILES	OCc1c[nH]nc1
InChI	1/C4H6N2O/c7-3-4-1-5-6-2-4/h1-2,7H,3H2,(H,5,6)/f/h5H
InChI_3D	1S/C4H6N2O/c7-3-4-1-5-6-2-4/h1-2,7H,3H2,(H,5,6)
AuxInfo	1/1/N:1,2,4,3,5,6,7/E:(1,2)(5,6)/F:2,1,4,3,6,5,7/rA:13nCCCCNNOHHHHHH/rB:;s1d2;s3;d1;s2s5;s4;s1;s2;s4;s4;s6;s7;/rC:-.3065,.9518,0;1.0015,0,0;;-.5888,-.8082,0;.5008,1.5426,0;1.3133,.9518,0;-1.1777,-1.6165,0;-.7821,1.1061,0;1.2949,-.4049,0;-.1847,-1.1027,0;-.993,-.5138,0;1.789,1.1056,0;-.9749,-2.0735,0;
Duplicates	ChEBI179583
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179583.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179583.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179583.sdf