CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48958 (14128)

Formula C₆H₁₂N₄O₂

MW 172.19

InChIKey VLSDXINSOMDCBK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.21

logP 0.8018

PSA 65.34

MR 42.782

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.82738

PM7_Total_Energy_ev -2232.5506

PM7_Electronic_Energy_ev -11727.05983

PM7_Dipole_Debye 0.06143

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -9.354

PM7_LUMO_Energy_ev -1.697

PM7_COSMO_Area_square_ang 214.02

PM7_COSMO_Volue_cubic_ang 211.7

PM7_Electron_Affinity_ev 1.697

PM7_Ionization_Energy_ev 9.354

PM7_Energy_Gap_ev 7.657

PM7_Global_Hardness_ev 3.8285

PM7_Global_Softness_ev 0.26119890296460757

PM7_Chemical_Potential_ev -5.5255

PM7_Electronigativity_ev 5.5255

PM7_Back_Donation_Energy_ev -0.957125

PM7_Electrophilicity_ev 3.9873514757738016

OPENEYE_Name (3~{E})-3-(dimethylcarbamoylimino)-1,1-dimethyl-urea

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

Canonical_SMILES CN(C(=O)/N=N/C(=O)N(C)C)C

InChI 1/C6H12N4O2/c1-9(2)5(11)7-8-6(12)10(3)4/h1-4H3

InChI_3D 1S/C6H12N4O2/c1-9(2)5(11)7-8-6(12)10(3)4/h1-4H3/b8-7+

AuxInfo 1/0/N:3,4,5,6,1,2,7,8,9,10,11,12/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:24nCCCCCCNNNNOOHHHHHHHHHHHH/rB:;;;;;s1;s2w7;s1s3s4;s2s5s6;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;-2,-1.7321,0;-1.5,.866,0;0,1.7321,0;-3.5,-.866,0;-3.5,-2.5981,0;-.5,-.866,0;-1.5,-.866,0;-.5,.866,0;-3,-1.7321,0;1,0,0;-1.5,-2.5981,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-3.067,-.616,0;-3.75,-.433,0;-3.933,-1.116,0;-3.933,-2.3481,0;-3.067,-2.8481,0;-3.75,-3.0311,0;

Duplicates ChEBI48958;ChEBI48963;ChEBI48964

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48958.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48958.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48958.sdf

Formula	C₆H₁₂N₄O₂
MW	172.19
InChIKey	VLSDXINSOMDCBK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.21
logP	0.8018
PSA	65.34
MR	42.782
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.82738
PM7_Total_Energy_ev	-2232.5506
PM7_Electronic_Energy_ev	-11727.05983
PM7_Dipole_Debye	0.06143
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-9.354
PM7_LUMO_Energy_ev	-1.697
PM7_COSMO_Area_square_ang	214.02
PM7_COSMO_Volue_cubic_ang	211.7
PM7_Electron_Affinity_ev	1.697
PM7_Ionization_Energy_ev	9.354
PM7_Energy_Gap_ev	7.657
PM7_Global_Hardness_ev	3.8285
PM7_Global_Softness_ev	0.26119890296460757
PM7_Chemical_Potential_ev	-5.5255
PM7_Electronigativity_ev	5.5255
PM7_Back_Donation_Energy_ev	-0.957125
PM7_Electrophilicity_ev	3.9873514757738016
OPENEYE_Name	(3~{E})-3-(dimethylcarbamoylimino)-1,1-dimethyl-urea
SMILES	C(=O)(N=NC(=O)N(C)C)N(C)C
Canonical_SMILES	CN(C(=O)/N=N/C(=O)N(C)C)C
InChI	1/C6H12N4O2/c1-9(2)5(11)7-8-6(12)10(3)4/h1-4H3
InChI_3D	1S/C6H12N4O2/c1-9(2)5(11)7-8-6(12)10(3)4/h1-4H3/b8-7+
AuxInfo	1/0/N:3,4,5,6,1,2,7,8,9,10,11,12/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:24nCCCCCCNNNNOOHHHHHHHHHHHH/rB:;;;;;s1;s2w7;s1s3s4;s2s5s6;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;-2,-1.7321,0;-1.5,.866,0;0,1.7321,0;-3.5,-.866,0;-3.5,-2.5981,0;-.5,-.866,0;-1.5,-.866,0;-.5,.866,0;-3,-1.7321,0;1,0,0;-1.5,-2.5981,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-3.067,-.616,0;-3.75,-.433,0;-3.933,-1.116,0;-3.933,-2.3481,0;-3.067,-2.8481,0;-3.75,-3.0311,0;
Duplicates	ChEBI48958;ChEBI48963;ChEBI48964
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48958.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48958.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48958.sdf