CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48376_s0_p0_t0 (13960)

Formula CH₄N₂O

MW 60.06

InChIKey XSQUKJJJFZCRTK-VAGMHOQLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 8

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 7

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.67

logP 0.2379

PSA 70.1

MR 14.7909

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.01568

PM7_Total_Energy_ev -844.12776

PM7_Electronic_Energy_ev -2464.41255

PM7_Dipole_Debye 4.401

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.809

PM7_LUMO_Energy_ev 1.411

PM7_COSMO_Area_square_ang 89.66

PM7_COSMO_Volue_cubic_ang 71.36

PM7_Electron_Affinity_ev -1.411

PM7_Ionization_Energy_ev 9.809

PM7_Energy_Gap_ev 11.22

PM7_Global_Hardness_ev 5.61

PM7_Global_Softness_ev 0.17825311942959002

PM7_Chemical_Potential_ev -4.199

PM7_Electronigativity_ev 4.199

PM7_Back_Donation_Energy_ev -1.4025

PM7_Electrophilicity_ev 1.5714439393939394

OPENEYE_Name isourea

SMILES C(=N)(N)O

Canonical_SMILES NC(=N)O

InChI 1/CH4N2O/c2-1(3)4/h(H4,2,3,4)/f/h2,4H,3H2

InChI_3D 1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)

AuxInfo 1/1/N:1,2,3,4/E:(2,3)/F:m/rA:8nCNNOHHHH/rB:w1;s1;s1;s2;s3;s3;s4;/rC:;1,0,0;-.5,-.866,0;-.5,.866,0;1.25,.433,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;

Duplicates ChEBI48376_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48376_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48376_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48376_s0_p0_t0.sdf

Formula	CH₄N₂O
MW	60.06
InChIKey	XSQUKJJJFZCRTK-VAGMHOQLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	8
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	7
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.67
logP	0.2379
PSA	70.1
MR	14.7909
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.01568
PM7_Total_Energy_ev	-844.12776
PM7_Electronic_Energy_ev	-2464.41255
PM7_Dipole_Debye	4.401
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.809
PM7_LUMO_Energy_ev	1.411
PM7_COSMO_Area_square_ang	89.66
PM7_COSMO_Volue_cubic_ang	71.36
PM7_Electron_Affinity_ev	-1.411
PM7_Ionization_Energy_ev	9.809
PM7_Energy_Gap_ev	11.22
PM7_Global_Hardness_ev	5.61
PM7_Global_Softness_ev	0.17825311942959002
PM7_Chemical_Potential_ev	-4.199
PM7_Electronigativity_ev	4.199
PM7_Back_Donation_Energy_ev	-1.4025
PM7_Electrophilicity_ev	1.5714439393939394
OPENEYE_Name	isourea
SMILES	C(=N)(N)O
Canonical_SMILES	NC(=N)O
InChI	1/CH4N2O/c2-1(3)4/h(H4,2,3,4)/f/h2,4H,3H2
InChI_3D	1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)
AuxInfo	1/1/N:1,2,3,4/E:(2,3)/F:m/rA:8nCNNOHHHH/rB:w1;s1;s1;s2;s3;s3;s4;/rC:;1,0,0;-.5,-.866,0;-.5,.866,0;1.25,.433,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;
Duplicates	ChEBI48376_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48376_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48376_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48376_s0_p0_t0.sdf