CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184280 (99019)

Formula C₇H₁₁NO

MW 125.17

InChIKey OVNCGQSYSSYBPO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 0.6359

PSA 29.43

MR 40.86

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.52216

PM7_Total_Energy_ev -1489.41169

PM7_Electronic_Energy_ev -7248.83355

PM7_Dipole_Debye 1.93916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.249

PM7_LUMO_Energy_ev -0.426

PM7_COSMO_Area_square_ang 169.45

PM7_COSMO_Volue_cubic_ang 164.31

PM7_Electron_Affinity_ev 0.426

PM7_Ionization_Energy_ev 10.249

PM7_Energy_Gap_ev 9.823

PM7_Global_Hardness_ev 4.9115

PM7_Global_Softness_ev 0.20360378703043877

PM7_Chemical_Potential_ev -5.3375

PM7_Electronigativity_ev 5.3375

PM7_Back_Donation_Energy_ev -1.227875

PM7_Electrophilicity_ev 2.900224600427568

OPENEYE_Name 1-(3,4-dihydro-2~{H}-pyrrol-5-yl)propan-1-one

SMILES C1(=NCCC1)C(=O)CC

Canonical_SMILES CCC(=O)C1=NCCC1

InChI 1/C7H11NO/c1-2-7(9)6-4-3-5-8-6/h2-5H2,1H3

InChI_3D 1S/C7H11NO/c1-2-7(9)6-4-3-5-8-6/h2-5H2,1H3

AuxInfo 1/0/N:6,7,4,3,5,1,2,8,9/rA:20nCCCCCCCNOHHHHHHHHHHH/rB:s1;s1;s3;s4;;s2s6;d1s5;d2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;/rC:-.3065,.9518,0;-1.2577,1.2604,0;;1.0015,0,0;1.3133,.9518,0;-2.7434,-.0784,0;-2.0006,.591,0;.5008,1.5426,0;-1.466,2.2385,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;-2.4087,-.4499,0;-3.0781,.293,0;-3.1149,-.4132,0;-1.6658,.2196,0;-2.3353,.9624,0;

Duplicates ChEBI184280

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184280.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184280.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184280.sdf

Formula	C₇H₁₁NO
MW	125.17
InChIKey	OVNCGQSYSSYBPO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	0.6359
PSA	29.43
MR	40.86
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.52216
PM7_Total_Energy_ev	-1489.41169
PM7_Electronic_Energy_ev	-7248.83355
PM7_Dipole_Debye	1.93916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.249
PM7_LUMO_Energy_ev	-0.426
PM7_COSMO_Area_square_ang	169.45
PM7_COSMO_Volue_cubic_ang	164.31
PM7_Electron_Affinity_ev	0.426
PM7_Ionization_Energy_ev	10.249
PM7_Energy_Gap_ev	9.823
PM7_Global_Hardness_ev	4.9115
PM7_Global_Softness_ev	0.20360378703043877
PM7_Chemical_Potential_ev	-5.3375
PM7_Electronigativity_ev	5.3375
PM7_Back_Donation_Energy_ev	-1.227875
PM7_Electrophilicity_ev	2.900224600427568
OPENEYE_Name	1-(3,4-dihydro-2~{H}-pyrrol-5-yl)propan-1-one
SMILES	C1(=NCCC1)C(=O)CC
Canonical_SMILES	CCC(=O)C1=NCCC1
InChI	1/C7H11NO/c1-2-7(9)6-4-3-5-8-6/h2-5H2,1H3
InChI_3D	1S/C7H11NO/c1-2-7(9)6-4-3-5-8-6/h2-5H2,1H3
AuxInfo	1/0/N:6,7,4,3,5,1,2,8,9/rA:20nCCCCCCCNOHHHHHHHHHHH/rB:s1;s1;s3;s4;;s2s6;d1s5;d2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;/rC:-.3065,.9518,0;-1.2577,1.2604,0;;1.0015,0,0;1.3133,.9518,0;-2.7434,-.0784,0;-2.0006,.591,0;.5008,1.5426,0;-1.466,2.2385,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;-2.4087,-.4499,0;-3.0781,.293,0;-3.1149,-.4132,0;-1.6658,.2196,0;-2.3353,.9624,0;
Duplicates	ChEBI184280
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184280.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184280.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184280.sdf