CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39416 (12751)

Formula C₈H₈N₂O₂

MW 164.16

InChIKey HRYILSDLIGTCOP-ACESRIFFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.74

logP 1.5863

PSA 72.19

MR 42.7346

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.05976

PM7_Total_Energy_ev -2053.80009

PM7_Electronic_Energy_ev -10204.39943

PM7_Dipole_Debye 7.01348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.293

PM7_LUMO_Energy_ev -0.736

PM7_COSMO_Area_square_ang 193.8

PM7_COSMO_Volue_cubic_ang 190.84

PM7_Electron_Affinity_ev 0.736

PM7_Ionization_Energy_ev 10.293

PM7_Energy_Gap_ev 9.557

PM7_Global_Hardness_ev 4.7785

PM7_Global_Softness_ev 0.20927069163963588

PM7_Chemical_Potential_ev -5.5145

PM7_Electronigativity_ev 5.5145

PM7_Back_Donation_Energy_ev -1.194625

PM7_Electrophilicity_ev 3.181930548289212

OPENEYE_Name ~{N}-carbamoylbenzamide

SMILES c1ccc(cc1)C(=O)NC(=O)N

Canonical_SMILES O=C(c1ccccc1)NC(=O)N

InChI 1/C8H8N2O2/c9-8(12)10-7(11)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12)/f/h10H,9H2

InChI_3D 1S/C8H8N2O2/c9-8(12)10-7(11)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(2,3)(4,5)/F:m/E:m/rA:20nCCCCCCCCNNOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;s7s8;d7;d8;s1;s2;s3;s4;s5;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,4.5104,0;-1.7321,5.0104,0;-.866,3.5104,0;.866,3.5104,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1651,4.7604,0;-1.7321,5.5104,0;-1.299,3.2604,0;

Duplicates ChEBI39416

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39416.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39416.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39416.sdf

Formula	C₈H₈N₂O₂
MW	164.16
InChIKey	HRYILSDLIGTCOP-ACESRIFFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.74
logP	1.5863
PSA	72.19
MR	42.7346
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.05976
PM7_Total_Energy_ev	-2053.80009
PM7_Electronic_Energy_ev	-10204.39943
PM7_Dipole_Debye	7.01348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.293
PM7_LUMO_Energy_ev	-0.736
PM7_COSMO_Area_square_ang	193.8
PM7_COSMO_Volue_cubic_ang	190.84
PM7_Electron_Affinity_ev	0.736
PM7_Ionization_Energy_ev	10.293
PM7_Energy_Gap_ev	9.557
PM7_Global_Hardness_ev	4.7785
PM7_Global_Softness_ev	0.20927069163963588
PM7_Chemical_Potential_ev	-5.5145
PM7_Electronigativity_ev	5.5145
PM7_Back_Donation_Energy_ev	-1.194625
PM7_Electrophilicity_ev	3.181930548289212
OPENEYE_Name	~{N}-carbamoylbenzamide
SMILES	c1ccc(cc1)C(=O)NC(=O)N
Canonical_SMILES	O=C(c1ccccc1)NC(=O)N
InChI	1/C8H8N2O2/c9-8(12)10-7(11)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12)/f/h10H,9H2
InChI_3D	1S/C8H8N2O2/c9-8(12)10-7(11)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(2,3)(4,5)/F:m/E:m/rA:20nCCCCCCCCNNOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;s7s8;d7;d8;s1;s2;s3;s4;s5;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,4.5104,0;-1.7321,5.0104,0;-.866,3.5104,0;.866,3.5104,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1651,4.7604,0;-1.7321,5.5104,0;-1.299,3.2604,0;
Duplicates	ChEBI39416
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39416.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39416.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39416.sdf