CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193252_t1 (106619)

Formula C₉H₁₀N₂O₂

MW 178.19

InChIKey GJCKZFHPRAQQLR-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 -15.66361

PM7_Total_Energy_ev -2201.90566

PM7_Electronic_Energy_ev -11861.95978

PM7_Dipole_Debye 2.50568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.93

PM7_LUMO_Energy_ev -1.932

PM7_COSMO_Area_square_ang 208.85

PM7_COSMO_Volue_cubic_ang 217.45

PM7_Electron_Affinity_ev 1.932

PM7_Ionization_Energy_ev 9.93

PM7_Energy_Gap_ev 7.998

PM7_Global_Hardness_ev 3.999

PM7_Global_Softness_ev 0.25006251562890724

PM7_Chemical_Potential_ev -5.931

PM7_Electronigativity_ev 5.931

PM7_Back_Donation_Energy_ev -0.99975

PM7_Electrophilicity_ev 4.398194673668417

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

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

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

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

InChI_3D 1S/C9H10N2O2/c1-3-6-5(2)7(4-8(10)12)11-9(6)13/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;s2;s1;;s1d5;s3;s7;s2;d3s4;s8;d4;d8;s5;s5;s6;s7;s7;s9;s9;s9;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;3.2163,1.5672,0;1.5883,-.8097,0;.5008,1.5426,0;3.9585,.897,0;-1.2577,1.2604,0;3.4256,2.545,0;.3139,-1.7752,0;-.4777,-2.1264,0;-1.086,-.7553,0;2.4186,.7837,0;2.1109,1.7352,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;3.8538,.4081,0;4.4342,1.0508,0;

Duplicates ChEBI193252_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193252_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193252_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193252_t1.sdf

Formula	C₉H₁₀N₂O₂
MW	178.19
InChIKey	GJCKZFHPRAQQLR-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	-15.66361
PM7_Total_Energy_ev	-2201.90566
PM7_Electronic_Energy_ev	-11861.95978
PM7_Dipole_Debye	2.50568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.93
PM7_LUMO_Energy_ev	-1.932
PM7_COSMO_Area_square_ang	208.85
PM7_COSMO_Volue_cubic_ang	217.45
PM7_Electron_Affinity_ev	1.932
PM7_Ionization_Energy_ev	9.93
PM7_Energy_Gap_ev	7.998
PM7_Global_Hardness_ev	3.999
PM7_Global_Softness_ev	0.25006251562890724
PM7_Chemical_Potential_ev	-5.931
PM7_Electronigativity_ev	5.931
PM7_Back_Donation_Energy_ev	-0.99975
PM7_Electrophilicity_ev	4.398194673668417
OPENEYE_Name	2-(3-methyl-5-oxo-4-vinyl-pyrrol-2-yl)acetamide
SMILES	C1(=C(C(=NC1=O)CC(=O)N)C)C=C
Canonical_SMILES	C=CC1=C(C)C(=NC1=O)CC(=O)N
InChI	1/C9H10N2O2/c1-3-6-5(2)7(4-8(10)12)11-9(6)13/h3H,1,4H2,2H3,(H2,10,12)/f/h10H2
InChI_3D	1S/C9H10N2O2/c1-3-6-5(2)7(4-8(10)12)11-9(6)13/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;s2;s1;;s1d5;s3;s7;s2;d3s4;s8;d4;d8;s5;s5;s6;s7;s7;s9;s9;s9;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;3.2163,1.5672,0;1.5883,-.8097,0;.5008,1.5426,0;3.9585,.897,0;-1.2577,1.2604,0;3.4256,2.545,0;.3139,-1.7752,0;-.4777,-2.1264,0;-1.086,-.7553,0;2.4186,.7837,0;2.1109,1.7352,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;3.8538,.4081,0;4.4342,1.0508,0;
Duplicates	ChEBI193252_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193252_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193252_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193252_t1.sdf