CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180992 (96722)

Formula C₇H₈N₂O

MW 136.15

InChIKey LUBJCRLGQSPQNN-ZLUQDFOANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 1.9505

PSA 55.12

MR 39.0441

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.35068

PM7_Total_Energy_ev -1635.71945

PM7_Electronic_Energy_ev -7746.06398

PM7_Dipole_Debye 4.18915

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.942

PM7_LUMO_Energy_ev 0.06

PM7_COSMO_Area_square_ang 169.36

PM7_COSMO_Volue_cubic_ang 163.66

PM7_Electron_Affinity_ev -0.06

PM7_Ionization_Energy_ev 8.942

PM7_Energy_Gap_ev 9.002

PM7_Global_Hardness_ev 4.501

PM7_Global_Softness_ev 0.22217285047767163

PM7_Chemical_Potential_ev -4.441

PM7_Electronigativity_ev 4.441

PM7_Back_Donation_Energy_ev -1.12525

PM7_Electrophilicity_ev 2.19089991113086

OPENEYE_Name phenylurea

SMILES c1ccc(cc1)NC(=O)N

Canonical_SMILES NC(=O)Nc1ccccc1

InChI 1/C7H8N2O/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)/f/h9H,8H2

InChI_3D 1S/C7H8N2O/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(2,3)(4,5)/F:m/E:m/rA:18nCCCCCCCNNOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6s7;d7;s1;s2;s3;s4;s5;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-.866,4.5104,0;0,3.0104,0;-1.7321,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,4.7604,0;-.433,4.7604,0;.433,3.2604,0;

Duplicates ChEBI180992

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180992.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180992.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180992.sdf

Formula	C₇H₈N₂O
MW	136.15
InChIKey	LUBJCRLGQSPQNN-ZLUQDFOANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	1.9505
PSA	55.12
MR	39.0441
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.35068
PM7_Total_Energy_ev	-1635.71945
PM7_Electronic_Energy_ev	-7746.06398
PM7_Dipole_Debye	4.18915
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.942
PM7_LUMO_Energy_ev	0.06
PM7_COSMO_Area_square_ang	169.36
PM7_COSMO_Volue_cubic_ang	163.66
PM7_Electron_Affinity_ev	-0.06
PM7_Ionization_Energy_ev	8.942
PM7_Energy_Gap_ev	9.002
PM7_Global_Hardness_ev	4.501
PM7_Global_Softness_ev	0.22217285047767163
PM7_Chemical_Potential_ev	-4.441
PM7_Electronigativity_ev	4.441
PM7_Back_Donation_Energy_ev	-1.12525
PM7_Electrophilicity_ev	2.19089991113086
OPENEYE_Name	phenylurea
SMILES	c1ccc(cc1)NC(=O)N
Canonical_SMILES	NC(=O)Nc1ccccc1
InChI	1/C7H8N2O/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)/f/h9H,8H2
InChI_3D	1S/C7H8N2O/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(2,3)(4,5)/F:m/E:m/rA:18nCCCCCCCNNOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6s7;d7;s1;s2;s3;s4;s5;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-.866,4.5104,0;0,3.0104,0;-1.7321,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,4.7604,0;-.433,4.7604,0;.433,3.2604,0;
Duplicates	ChEBI180992
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180992.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180992.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180992.sdf