CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01121 (1313)

Formula C₉H₁₀N₂O₂

MW 178.19

InChIKey XPFRXWCVYUEORT-XGEAKUCANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

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 0.83

logP 1.5152

PSA 72.19

MR 47.3201

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.21012

PM7_Total_Energy_ev -2203.93353

PM7_Electronic_Energy_ev -11764.77258

PM7_Dipole_Debye 7.16999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.024

PM7_LUMO_Energy_ev -0.369

PM7_COSMO_Area_square_ang 208.1

PM7_COSMO_Volue_cubic_ang 214.07

PM7_Electron_Affinity_ev 0.369

PM7_Ionization_Energy_ev 10.024

PM7_Energy_Gap_ev 9.655

PM7_Global_Hardness_ev 4.8275

PM7_Global_Softness_ev 0.20714655618850336

PM7_Chemical_Potential_ev -5.1965

PM7_Electronigativity_ev 5.1965

PM7_Back_Donation_Energy_ev -1.206875

PM7_Electrophilicity_ev 2.7968526411185914

OPENEYE_Name ~{N}-carbamoyl-2-phenyl-acetamide

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

Canonical_SMILES O=C(Cc1ccccc1)NC(=O)N

InChI 1/C9H10N2O2/c10-9(13)11-8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)/f/h11H,10H2

InChI_3D 1S/C9H10N2O2/c10-9(13)11-8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)

AuxInfo 1/1/N:1,2,3,4,5,9,6,7,8,10,11,12,13/E:(2,3)(4,5)/F:m/E:m/rA:23nCCCCCCCCCNNOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7;s8;s7s8;d7;d8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-.866,5.5104,0;0,3.0104,0;-1.7321,6.0104,0;-.866,4.5104,0;.866,4.5104,0;0,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-2.1651,5.7604,0;-1.7321,6.5104,0;-1.299,4.2604,0;

Duplicates DB01121

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01121.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01121.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01121.sdf

Formula	C₉H₁₀N₂O₂
MW	178.19
InChIKey	XPFRXWCVYUEORT-XGEAKUCANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
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	0.83
logP	1.5152
PSA	72.19
MR	47.3201
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.21012
PM7_Total_Energy_ev	-2203.93353
PM7_Electronic_Energy_ev	-11764.77258
PM7_Dipole_Debye	7.16999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.024
PM7_LUMO_Energy_ev	-0.369
PM7_COSMO_Area_square_ang	208.1
PM7_COSMO_Volue_cubic_ang	214.07
PM7_Electron_Affinity_ev	0.369
PM7_Ionization_Energy_ev	10.024
PM7_Energy_Gap_ev	9.655
PM7_Global_Hardness_ev	4.8275
PM7_Global_Softness_ev	0.20714655618850336
PM7_Chemical_Potential_ev	-5.1965
PM7_Electronigativity_ev	5.1965
PM7_Back_Donation_Energy_ev	-1.206875
PM7_Electrophilicity_ev	2.7968526411185914
OPENEYE_Name	~{N}-carbamoyl-2-phenyl-acetamide
SMILES	c1ccc(cc1)CC(=O)NC(=O)N
Canonical_SMILES	O=C(Cc1ccccc1)NC(=O)N
InChI	1/C9H10N2O2/c10-9(13)11-8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)/f/h11H,10H2
InChI_3D	1S/C9H10N2O2/c10-9(13)11-8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)
AuxInfo	1/1/N:1,2,3,4,5,9,6,7,8,10,11,12,13/E:(2,3)(4,5)/F:m/E:m/rA:23nCCCCCCCCCNNOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7;s8;s7s8;d7;d8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-.866,5.5104,0;0,3.0104,0;-1.7321,6.0104,0;-.866,4.5104,0;.866,4.5104,0;0,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-2.1651,5.7604,0;-1.7321,6.5104,0;-1.299,4.2604,0;
Duplicates	DB01121
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01121.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01121.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01121.sdf