CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189013_t0 (103288)

Formula C₉H₁₀N₂O₂

MW 178.19

InChIKey OUFUEOCARHOWCD-XGEAKUCANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 2

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 0.26

logP 1.017

PSA 72.19

MR 51.6651

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.63036

PM7_Total_Energy_ev -2202.87427

PM7_Electronic_Energy_ev -11793.04072

PM7_Dipole_Debye 6.02841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.547

PM7_LUMO_Energy_ev -1.506

PM7_COSMO_Area_square_ang 210.09

PM7_COSMO_Volue_cubic_ang 214.16

PM7_Electron_Affinity_ev 1.506

PM7_Ionization_Energy_ev 9.547

PM7_Energy_Gap_ev 8.041

PM7_Global_Hardness_ev 4.0205

PM7_Global_Softness_ev 0.24872528292500934

PM7_Chemical_Potential_ev -5.5265

PM7_Electronigativity_ev 5.5265

PM7_Back_Donation_Energy_ev -1.005125

PM7_Electrophilicity_ev 3.7983089478920533

OPENEYE_Name (2~{Z})-2-(4-methyl-5-oxo-3-vinyl-pyrrol-2-ylidene)acetamide

SMILES C1(=C(C(=O)NC1=CC(=O)N)C)C=C

Canonical_SMILES C=CC1=C(C)C(=O)N/C/1=CC(=O)N

InChI 1/C9H10N2O2/c1-3-6-5(2)9(13)11-7(6)4-8(10)12/h3-4H,1H2,2H3,(H2,10,12)(H,11,13)/f/h11H,10H2

InChI_3D 1S/C9H10N2O2/c1-3-6-5(2)9(13)11-7(6)4-8(10)12/h3-4H,1H2,2H3,(H2,10,12)(H,11,13)/b7-4-

AuxInfo 1/1/N:5,9,6,7,2,1,3,8,4,11,10,13,12/F:m/rA:23nCCCCCCCCCNNOOHHHHHHHHHH/rB:d1;s1;s2;;s1d5;w3;s7;s2;s3s4;s8;d4;d8;s5;s5;s6;s7;s9;s9;s9;s10;s11;s11;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.1833,-1.7223,0;-.5888,-.8082,0;-1.2577,1.2604,0;-1.466,2.2385,0;1.5883,-.8097,0;.5008,1.5426,0;-2.4172,2.5471,0;2.2648,1.2595,0;-.7231,2.9079,0;.3139,-1.7752,0;-.4777,-2.1264,0;-1.086,-.7553,0;-1.6291,.9257,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;.5,2.0426,0;-2.5213,3.0361,0;-2.7886,2.2124,0;

Duplicates ChEBI189013_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189013_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189013_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189013_t0.sdf

Formula	C₉H₁₀N₂O₂
MW	178.19
InChIKey	OUFUEOCARHOWCD-XGEAKUCANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	2
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	0.26
logP	1.017
PSA	72.19
MR	51.6651
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.63036
PM7_Total_Energy_ev	-2202.87427
PM7_Electronic_Energy_ev	-11793.04072
PM7_Dipole_Debye	6.02841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.547
PM7_LUMO_Energy_ev	-1.506
PM7_COSMO_Area_square_ang	210.09
PM7_COSMO_Volue_cubic_ang	214.16
PM7_Electron_Affinity_ev	1.506
PM7_Ionization_Energy_ev	9.547
PM7_Energy_Gap_ev	8.041
PM7_Global_Hardness_ev	4.0205
PM7_Global_Softness_ev	0.24872528292500934
PM7_Chemical_Potential_ev	-5.5265
PM7_Electronigativity_ev	5.5265
PM7_Back_Donation_Energy_ev	-1.005125
PM7_Electrophilicity_ev	3.7983089478920533
OPENEYE_Name	(2~{Z})-2-(4-methyl-5-oxo-3-vinyl-pyrrol-2-ylidene)acetamide
SMILES	C1(=C(C(=O)NC1=CC(=O)N)C)C=C
Canonical_SMILES	C=CC1=C(C)C(=O)N/C/1=CC(=O)N
InChI	1/C9H10N2O2/c1-3-6-5(2)9(13)11-7(6)4-8(10)12/h3-4H,1H2,2H3,(H2,10,12)(H,11,13)/f/h11H,10H2
InChI_3D	1S/C9H10N2O2/c1-3-6-5(2)9(13)11-7(6)4-8(10)12/h3-4H,1H2,2H3,(H2,10,12)(H,11,13)/b7-4-
AuxInfo	1/1/N:5,9,6,7,2,1,3,8,4,11,10,13,12/F:m/rA:23nCCCCCCCCCNNOOHHHHHHHHHH/rB:d1;s1;s2;;s1d5;w3;s7;s2;s3s4;s8;d4;d8;s5;s5;s6;s7;s9;s9;s9;s10;s11;s11;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.1833,-1.7223,0;-.5888,-.8082,0;-1.2577,1.2604,0;-1.466,2.2385,0;1.5883,-.8097,0;.5008,1.5426,0;-2.4172,2.5471,0;2.2648,1.2595,0;-.7231,2.9079,0;.3139,-1.7752,0;-.4777,-2.1264,0;-1.086,-.7553,0;-1.6291,.9257,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;.5,2.0426,0;-2.5213,3.0361,0;-2.7886,2.2124,0;
Duplicates	ChEBI189013_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189013_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189013_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189013_t0.sdf