CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03904 (4201)

Formula CH₄N₂O

MW 60.06

InChIKey XSQUKJJJFZCRTK-UBUOBULFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 8

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 7

Rotat_Bonds 0

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 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.66

logP 0.4244

PSA 69.11

MR 12.9248

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.24943

PM7_Total_Energy_ev -845.13524

PM7_Electronic_Energy_ev -2457.21832

PM7_Dipole_Debye 4.62839

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.362

PM7_LUMO_Energy_ev 1.803

PM7_COSMO_Area_square_ang 88.87

PM7_COSMO_Volue_cubic_ang 70.56

PM7_Electron_Affinity_ev -1.803

PM7_Ionization_Energy_ev 10.362

PM7_Energy_Gap_ev 12.165

PM7_Global_Hardness_ev 6.0825

PM7_Global_Softness_ev 0.16440608302507193

PM7_Chemical_Potential_ev -4.2795

PM7_Electronigativity_ev 4.2795

PM7_Back_Donation_Energy_ev -1.520625

PM7_Electrophilicity_ev 1.5054763871763255

OPENEYE_Name urea

SMILES C(=O)(N)N

Canonical_SMILES NC(=O)N

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

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/E:m/rA:8nCNNOHHHH/rB:s1;s1;d1;s2;s2;s3;s3;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;

Duplicates DB03904;DB09510;DB09513;DB11129_m1;DB13612_m4

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03904.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03904.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03904.sdf

Formula	CH₄N₂O
MW	60.06
InChIKey	XSQUKJJJFZCRTK-UBUOBULFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	8
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	7
Rotat_Bonds	0
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	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.66
logP	0.4244
PSA	69.11
MR	12.9248
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.24943
PM7_Total_Energy_ev	-845.13524
PM7_Electronic_Energy_ev	-2457.21832
PM7_Dipole_Debye	4.62839
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.362
PM7_LUMO_Energy_ev	1.803
PM7_COSMO_Area_square_ang	88.87
PM7_COSMO_Volue_cubic_ang	70.56
PM7_Electron_Affinity_ev	-1.803
PM7_Ionization_Energy_ev	10.362
PM7_Energy_Gap_ev	12.165
PM7_Global_Hardness_ev	6.0825
PM7_Global_Softness_ev	0.16440608302507193
PM7_Chemical_Potential_ev	-4.2795
PM7_Electronigativity_ev	4.2795
PM7_Back_Donation_Energy_ev	-1.520625
PM7_Electrophilicity_ev	1.5054763871763255
OPENEYE_Name	urea
SMILES	C(=O)(N)N
Canonical_SMILES	NC(=O)N
InChI	1/CH4N2O/c2-1(3)4/h(H4,2,3,4)/f/h2-3H2
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/E:m/rA:8nCNNOHHHH/rB:s1;s1;d1;s2;s2;s3;s3;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;
Duplicates	DB03904;DB09510;DB09513;DB11129_m1;DB13612_m4
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03904.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03904.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03904.sdf