CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10790 (4784)

Formula C₃H₈N₄O₂

MW 132.12

InChIKey KQVLODRFGIKJHZ-SEXJHTLYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.64

logP 0.4629

PSA 110.24

MR 28.7312

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.20147

PM7_Total_Energy_ev -1812.82338

PM7_Electronic_Energy_ev -7815.67974

PM7_Dipole_Debye 6.62887

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.912

PM7_LUMO_Energy_ev 1.101

PM7_COSMO_Area_square_ang 162.67

PM7_COSMO_Volue_cubic_ang 148.25

PM7_Electron_Affinity_ev -1.101

PM7_Ionization_Energy_ev 9.912

PM7_Energy_Gap_ev 11.013

PM7_Global_Hardness_ev 5.5065

PM7_Global_Softness_ev 0.18160355942976483

PM7_Chemical_Potential_ev -4.4055

PM7_Electronigativity_ev 4.4055

PM7_Back_Donation_Energy_ev -1.376625

PM7_Electrophilicity_ev 1.7623200081721602

OPENEYE_Name ureidomethylurea

SMILES C(=O)(N)NCNC(=O)N

Canonical_SMILES NC(=O)NCNC(=O)N

InChI 1/C3H8N4O2/c4-2(8)6-1-7-3(5)9/h1H2,(H3,4,6,8)(H3,5,7,9)/f/h6-7H,4-5H2

InChI_3D 1S/C3H8N4O2/c4-2(8)6-1-7-3(5)9/h1H2,(H3,4,6,8)(H3,5,7,9)

AuxInfo 1/1/N:3,1,2,4,5,6,7,8,9/E:(2,3)(4,5)(6,7)(8,9)/gE:(1,2)/F:m/E:m/rA:17nCCCNNNNOOHHHHHHHH/rB:;;s1;s2;s1s3;s2s3;d1;d2;s3;s3;s4;s4;s5;s5;s6;s7;/rC:;-3,1.7321,0;-1.5,.866,0;-.5,-.866,0;-4,1.7321,0;-.5,.866,0;-2.5,.866,0;1,0,0;-2.5,2.5981,0;-1.5,1.366,0;-1.5,.366,0;-.25,-1.299,0;-1,-.866,0;-4.25,2.1651,0;-4.25,1.299,0;-.25,1.299,0;-2.75,.433,0;

Duplicates ChEBI10790

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10790.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10790.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10790.sdf

Formula	C₃H₈N₄O₂
MW	132.12
InChIKey	KQVLODRFGIKJHZ-SEXJHTLYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.64
logP	0.4629
PSA	110.24
MR	28.7312
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.20147
PM7_Total_Energy_ev	-1812.82338
PM7_Electronic_Energy_ev	-7815.67974
PM7_Dipole_Debye	6.62887
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.912
PM7_LUMO_Energy_ev	1.101
PM7_COSMO_Area_square_ang	162.67
PM7_COSMO_Volue_cubic_ang	148.25
PM7_Electron_Affinity_ev	-1.101
PM7_Ionization_Energy_ev	9.912
PM7_Energy_Gap_ev	11.013
PM7_Global_Hardness_ev	5.5065
PM7_Global_Softness_ev	0.18160355942976483
PM7_Chemical_Potential_ev	-4.4055
PM7_Electronigativity_ev	4.4055
PM7_Back_Donation_Energy_ev	-1.376625
PM7_Electrophilicity_ev	1.7623200081721602
OPENEYE_Name	ureidomethylurea
SMILES	C(=O)(N)NCNC(=O)N
Canonical_SMILES	NC(=O)NCNC(=O)N
InChI	1/C3H8N4O2/c4-2(8)6-1-7-3(5)9/h1H2,(H3,4,6,8)(H3,5,7,9)/f/h6-7H,4-5H2
InChI_3D	1S/C3H8N4O2/c4-2(8)6-1-7-3(5)9/h1H2,(H3,4,6,8)(H3,5,7,9)
AuxInfo	1/1/N:3,1,2,4,5,6,7,8,9/E:(2,3)(4,5)(6,7)(8,9)/gE:(1,2)/F:m/E:m/rA:17nCCCNNNNOOHHHHHHHH/rB:;;s1;s2;s1s3;s2s3;d1;d2;s3;s3;s4;s4;s5;s5;s6;s7;/rC:;-3,1.7321,0;-1.5,.866,0;-.5,-.866,0;-4,1.7321,0;-.5,.866,0;-2.5,.866,0;1,0,0;-2.5,2.5981,0;-1.5,1.366,0;-1.5,.366,0;-.25,-1.299,0;-1,-.866,0;-4.25,2.1651,0;-4.25,1.299,0;-.25,1.299,0;-2.75,.433,0;
Duplicates	ChEBI10790
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10790.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10790.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10790.sdf