CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194594 (107766)

Formula C₈H₁₁NO

MW 137.18

InChIKey VGZCKCJMYREIKA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 1.8341

PSA 32.86

MR 40.9192

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.39136

PM7_Total_Energy_ev -1612.8607

PM7_Electronic_Energy_ev -8283.32078

PM7_Dipole_Debye 5.70391

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.928

PM7_LUMO_Energy_ev 0.355

PM7_COSMO_Area_square_ang 177.16

PM7_COSMO_Volue_cubic_ang 179.3

PM7_Electron_Affinity_ev -0.355

PM7_Ionization_Energy_ev 8.928

PM7_Energy_Gap_ev 9.283

PM7_Global_Hardness_ev 4.6415

PM7_Global_Softness_ev 0.21544759237315522

PM7_Chemical_Potential_ev -4.2865

PM7_Electronigativity_ev 4.2865

PM7_Back_Donation_Energy_ev -1.160375

PM7_Electrophilicity_ev 1.9793258914144134

OPENEYE_Name 1-(2,4-dimethyl-1~{H}-pyrrol-3-yl)ethanone

SMILES c1c(c(c([nH]1)C)C(=O)C)C

Canonical_SMILES CC(=O)c1c(C)c[nH]c1C

InChI 1/C8H11NO/c1-5-4-9-6(2)8(5)7(3)10/h4,9H,1-3H3

InChI_3D 1S/C8H11NO/c1-5-4-9-6(2)8(5)7(3)10/h4,9H,1-3H3

AuxInfo 1/0/N:6,7,8,1,3,4,5,2,9,10/rA:21nCCCCCCCCNOHHHHHHHHHHH/rB:;d1s2;d2;s2;s3;s4;s5;s1s4;d5;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:1.3133,.9518,0;;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.2577,1.2604,0;-.1833,-1.7223,0;.5008,1.5426,0;-1.5832,-.7024,0;1.789,1.1056,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;.2737,-1.5196,0;-.6403,-1.9251,0;.0195,-2.1794,0;.5,2.0426,0;

Duplicates ChEBI194594

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194594.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194594.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194594.sdf

Formula	C₈H₁₁NO
MW	137.18
InChIKey	VGZCKCJMYREIKA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	1.8341
PSA	32.86
MR	40.9192
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.39136
PM7_Total_Energy_ev	-1612.8607
PM7_Electronic_Energy_ev	-8283.32078
PM7_Dipole_Debye	5.70391
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.928
PM7_LUMO_Energy_ev	0.355
PM7_COSMO_Area_square_ang	177.16
PM7_COSMO_Volue_cubic_ang	179.3
PM7_Electron_Affinity_ev	-0.355
PM7_Ionization_Energy_ev	8.928
PM7_Energy_Gap_ev	9.283
PM7_Global_Hardness_ev	4.6415
PM7_Global_Softness_ev	0.21544759237315522
PM7_Chemical_Potential_ev	-4.2865
PM7_Electronigativity_ev	4.2865
PM7_Back_Donation_Energy_ev	-1.160375
PM7_Electrophilicity_ev	1.9793258914144134
OPENEYE_Name	1-(2,4-dimethyl-1~{H}-pyrrol-3-yl)ethanone
SMILES	c1c(c(c([nH]1)C)C(=O)C)C
Canonical_SMILES	CC(=O)c1c(C)c[nH]c1C
InChI	1/C8H11NO/c1-5-4-9-6(2)8(5)7(3)10/h4,9H,1-3H3
InChI_3D	1S/C8H11NO/c1-5-4-9-6(2)8(5)7(3)10/h4,9H,1-3H3
AuxInfo	1/0/N:6,7,8,1,3,4,5,2,9,10/rA:21nCCCCCCCCNOHHHHHHHHHHH/rB:;d1s2;d2;s2;s3;s4;s5;s1s4;d5;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:1.3133,.9518,0;;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.2577,1.2604,0;-.1833,-1.7223,0;.5008,1.5426,0;-1.5832,-.7024,0;1.789,1.1056,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;.2737,-1.5196,0;-.6403,-1.9251,0;.0195,-2.1794,0;.5,2.0426,0;
Duplicates	ChEBI194594
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194594.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194594.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194594.sdf