CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189013_t1 (103289)

Formula C₉H₁₀N₂O₂

MW 178.19

InChIKey XCPMQFYCNOGUKY-GIMVELNWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.28

logP 0.4814

PSA 72.52

MR 52.4334

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.00709

PM7_Total_Energy_ev -2201.86358

PM7_Electronic_Energy_ev -11914.78542

PM7_Dipole_Debye 1.35778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.045

PM7_LUMO_Energy_ev -1.941

PM7_COSMO_Area_square_ang 208.49

PM7_COSMO_Volue_cubic_ang 218.89

PM7_Electron_Affinity_ev 1.941

PM7_Ionization_Energy_ev 10.045

PM7_Energy_Gap_ev 8.104

PM7_Global_Hardness_ev 4.052

PM7_Global_Softness_ev 0.24679170779861798

PM7_Chemical_Potential_ev -5.993

PM7_Electronigativity_ev 5.993

PM7_Back_Donation_Energy_ev -1.013

PM7_Electrophilicity_ev 4.431891535044422

OPENEYE_Name 2-(4-methyl-5-oxo-3-vinyl-pyrrol-2-yl)acetamide

SMILES C1(=C(C(=O)N=C1CC(=O)N)C)C=C

Canonical_SMILES C=CC1=C(C)C(=O)N=C1CC(=O)N

InChI 1/C9H10N2O2/c1-3-6-5(2)9(13)11-7(6)4-8(10)12/h3H,1,4H2,2H3,(H2,10,12)/f/h10H2

InChI_3D 1S/C9H10N2O2/c1-3-6-5(2)9(13)11-7(6)4-8(10)12/h3H,1,4H2,2H3,(H2,10,12)

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;s3;s7;s2;d3s4;s8;d4;d8;s5;s5;s6;s7;s7;s9;s9;s9;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;-2.2089,1.5691,0;1.5883,-.8097,0;.5008,1.5426,0;-2.9517,.8996,0;2.2648,1.2595,0;-2.4172,2.5471,0;.3139,-1.7752,0;-.4777,-2.1264,0;-1.086,-.7553,0;-1.412,.7848,0;-1.1034,1.736,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-2.8476,.4106,0;-3.4273,1.0539,0;

Duplicates ChEBI189013_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189013_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189013_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189013_t1.sdf

Formula	C₉H₁₀N₂O₂
MW	178.19
InChIKey	XCPMQFYCNOGUKY-GIMVELNWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.28
logP	0.4814
PSA	72.52
MR	52.4334
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.00709
PM7_Total_Energy_ev	-2201.86358
PM7_Electronic_Energy_ev	-11914.78542
PM7_Dipole_Debye	1.35778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.045
PM7_LUMO_Energy_ev	-1.941
PM7_COSMO_Area_square_ang	208.49
PM7_COSMO_Volue_cubic_ang	218.89
PM7_Electron_Affinity_ev	1.941
PM7_Ionization_Energy_ev	10.045
PM7_Energy_Gap_ev	8.104
PM7_Global_Hardness_ev	4.052
PM7_Global_Softness_ev	0.24679170779861798
PM7_Chemical_Potential_ev	-5.993
PM7_Electronigativity_ev	5.993
PM7_Back_Donation_Energy_ev	-1.013
PM7_Electrophilicity_ev	4.431891535044422
OPENEYE_Name	2-(4-methyl-5-oxo-3-vinyl-pyrrol-2-yl)acetamide
SMILES	C1(=C(C(=O)N=C1CC(=O)N)C)C=C
Canonical_SMILES	C=CC1=C(C)C(=O)N=C1CC(=O)N
InChI	1/C9H10N2O2/c1-3-6-5(2)9(13)11-7(6)4-8(10)12/h3H,1,4H2,2H3,(H2,10,12)/f/h10H2
InChI_3D	1S/C9H10N2O2/c1-3-6-5(2)9(13)11-7(6)4-8(10)12/h3H,1,4H2,2H3,(H2,10,12)
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;s3;s7;s2;d3s4;s8;d4;d8;s5;s5;s6;s7;s7;s9;s9;s9;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;-2.2089,1.5691,0;1.5883,-.8097,0;.5008,1.5426,0;-2.9517,.8996,0;2.2648,1.2595,0;-2.4172,2.5471,0;.3139,-1.7752,0;-.4777,-2.1264,0;-1.086,-.7553,0;-1.412,.7848,0;-1.1034,1.736,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-2.8476,.4106,0;-3.4273,1.0539,0;
Duplicates	ChEBI189013_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189013_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189013_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189013_t1.sdf