CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193252_t0 (106618)

Formula C₉H₁₀N₂O₂

MW 178.19

InChIKey JJDLLVZMTMEVBY-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 -39.25699

PM7_Total_Energy_ev -2202.90325

PM7_Electronic_Energy_ev -11772.15053

PM7_Dipole_Debye 6.61581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.538

PM7_LUMO_Energy_ev -1.57

PM7_COSMO_Area_square_ang 210.21

PM7_COSMO_Volue_cubic_ang 213.39

PM7_Electron_Affinity_ev 1.57

PM7_Ionization_Energy_ev 9.538

PM7_Energy_Gap_ev 7.968

PM7_Global_Hardness_ev 3.984

PM7_Global_Softness_ev 0.25100401606425704

PM7_Chemical_Potential_ev -5.554

PM7_Electronigativity_ev 5.554

PM7_Back_Donation_Energy_ev -0.996

PM7_Electrophilicity_ev 3.8713498995983935

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

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

Canonical_SMILES C=CC1=C(C)/C(=C/C(=O)N)/NC1=O

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

InChI_3D 1S/C9H10N2O2/c1-3-6-5(2)7(4-8(10)12)11-9(6)13/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;s2;s1;;s1d5;w3;s7;s2;s3s4;s8;d4;d8;s5;s5;s6;s7;s9;s9;s9;s10;s11;s11;/rC:;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;-.1833,-1.7223,0;-.5888,-.8082,0;2.2648,1.2595,0;2.4741,2.2373,0;1.5883,-.8097,0;.5008,1.5426,0;3.4256,2.545,0;-1.2577,1.2604,0;1.7319,2.9075,0;.3139,-1.7752,0;-.4777,-2.1264,0;-1.086,-.7553,0;2.6359,.9244,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;.5,2.0426,0;3.7967,2.2099,0;3.5302,3.034,0;

Duplicates ChEBI193252_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193252_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193252_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193252_t0.sdf

Formula	C₉H₁₀N₂O₂
MW	178.19
InChIKey	JJDLLVZMTMEVBY-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	-39.25699
PM7_Total_Energy_ev	-2202.90325
PM7_Electronic_Energy_ev	-11772.15053
PM7_Dipole_Debye	6.61581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.538
PM7_LUMO_Energy_ev	-1.57
PM7_COSMO_Area_square_ang	210.21
PM7_COSMO_Volue_cubic_ang	213.39
PM7_Electron_Affinity_ev	1.57
PM7_Ionization_Energy_ev	9.538
PM7_Energy_Gap_ev	7.968
PM7_Global_Hardness_ev	3.984
PM7_Global_Softness_ev	0.25100401606425704
PM7_Chemical_Potential_ev	-5.554
PM7_Electronigativity_ev	5.554
PM7_Back_Donation_Energy_ev	-0.996
PM7_Electrophilicity_ev	3.8713498995983935
OPENEYE_Name	(2~{Z})-2-(3-methyl-5-oxo-4-vinyl-pyrrol-2-ylidene)acetamide
SMILES	C1(=C(C(=CC(=O)N)NC1=O)C)C=C
Canonical_SMILES	C=CC1=C(C)/C(=C/C(=O)N)/NC1=O
InChI	1/C9H10N2O2/c1-3-6-5(2)7(4-8(10)12)11-9(6)13/h3-4H,1H2,2H3,(H2,10,12)(H,11,13)/f/h11H,10H2
InChI_3D	1S/C9H10N2O2/c1-3-6-5(2)7(4-8(10)12)11-9(6)13/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;s2;s1;;s1d5;w3;s7;s2;s3s4;s8;d4;d8;s5;s5;s6;s7;s9;s9;s9;s10;s11;s11;/rC:;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;-.1833,-1.7223,0;-.5888,-.8082,0;2.2648,1.2595,0;2.4741,2.2373,0;1.5883,-.8097,0;.5008,1.5426,0;3.4256,2.545,0;-1.2577,1.2604,0;1.7319,2.9075,0;.3139,-1.7752,0;-.4777,-2.1264,0;-1.086,-.7553,0;2.6359,.9244,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;.5,2.0426,0;3.7967,2.2099,0;3.5302,3.034,0;
Duplicates	ChEBI193252_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193252_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193252_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193252_t0.sdf