CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36955 (11981)

Formula C₃H₆N₄O₃

MW 146.11

InChIKey WNVQBUHCOYRLPA-SEXJHTLYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.26

logP 0.6254

PSA 127.31

MR 29.3202

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.17537

PM7_Total_Energy_ev -2081.10691

PM7_Electronic_Energy_ev -8985.83722

PM7_Dipole_Debye 10.63806

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.779

PM7_LUMO_Energy_ev 0.112

PM7_COSMO_Area_square_ang 165.91

PM7_COSMO_Volue_cubic_ang 153.27

PM7_Electron_Affinity_ev -0.112

PM7_Ionization_Energy_ev 10.779

PM7_Energy_Gap_ev 10.891

PM7_Global_Hardness_ev 5.4455

PM7_Global_Softness_ev 0.1836378661279956

PM7_Chemical_Potential_ev -5.3335

PM7_Electronigativity_ev 5.3335

PM7_Back_Donation_Energy_ev -1.361375

PM7_Electrophilicity_ev 2.611901776696355

OPENEYE_Name 1,3-dicarbamoylurea

SMILES C(=O)(N)NC(=O)NC(=O)N

Canonical_SMILES O=C(NC(=O)N)NC(=O)N

InChI 1/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)/f/h6-7H,4-5H2

InChI_3D 1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(4,5)(6,7)(8,9)/F:m/E:m/rA:16nCCCNNNNOOOHHHHHH/rB:;;s1;s2;s1s3;s2s3;d1;d2;d3;s4;s4;s5;s5;s6;s7;/rC:;-3,1.7321,0;-1.5,.866,0;-.5,-.866,0;-3.5,2.5981,0;-.5,.866,0;-2,1.7321,0;1,0,0;-3.5,.866,0;-2,0,0;-.25,-1.299,0;-1,-.866,0;-3.25,3.0311,0;-4,2.5981,0;-.25,1.299,0;-1.75,2.1651,0;

Duplicates ChEBI36955

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36955.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36955.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36955.sdf

Formula	C₃H₆N₄O₃
MW	146.11
InChIKey	WNVQBUHCOYRLPA-SEXJHTLYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.26
logP	0.6254
PSA	127.31
MR	29.3202
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.17537
PM7_Total_Energy_ev	-2081.10691
PM7_Electronic_Energy_ev	-8985.83722
PM7_Dipole_Debye	10.63806
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.779
PM7_LUMO_Energy_ev	0.112
PM7_COSMO_Area_square_ang	165.91
PM7_COSMO_Volue_cubic_ang	153.27
PM7_Electron_Affinity_ev	-0.112
PM7_Ionization_Energy_ev	10.779
PM7_Energy_Gap_ev	10.891
PM7_Global_Hardness_ev	5.4455
PM7_Global_Softness_ev	0.1836378661279956
PM7_Chemical_Potential_ev	-5.3335
PM7_Electronigativity_ev	5.3335
PM7_Back_Donation_Energy_ev	-1.361375
PM7_Electrophilicity_ev	2.611901776696355
OPENEYE_Name	1,3-dicarbamoylurea
SMILES	C(=O)(N)NC(=O)NC(=O)N
Canonical_SMILES	O=C(NC(=O)N)NC(=O)N
InChI	1/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)/f/h6-7H,4-5H2
InChI_3D	1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(4,5)(6,7)(8,9)/F:m/E:m/rA:16nCCCNNNNOOOHHHHHH/rB:;;s1;s2;s1s3;s2s3;d1;d2;d3;s4;s4;s5;s5;s6;s7;/rC:;-3,1.7321,0;-1.5,.866,0;-.5,-.866,0;-3.5,2.5981,0;-.5,.866,0;-2,1.7321,0;1,0,0;-3.5,.866,0;-2,0,0;-.25,-1.299,0;-1,-.866,0;-3.25,3.0311,0;-4,2.5981,0;-.25,1.299,0;-1.75,2.1651,0;
Duplicates	ChEBI36955
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36955.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36955.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36955.sdf