CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180486 (96313)

Formula C₈H₁₅NO

MW 141.21

InChIKey WYPUMACPRYGQOM-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 2

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 1.47

logP 1.6415

PSA 29.1

MR 45.1127

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.7142

PM7_Total_Energy_ev -1667.51407

PM7_Electronic_Energy_ev -9489.23239

PM7_Dipole_Debye 4.14172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.589

PM7_LUMO_Energy_ev 1.493

PM7_COSMO_Area_square_ang 180.95

PM7_COSMO_Volue_cubic_ang 193.32

PM7_Electron_Affinity_ev -1.493

PM7_Ionization_Energy_ev 9.589

PM7_Energy_Gap_ev 11.082

PM7_Global_Hardness_ev 5.541

PM7_Global_Softness_ev 0.18047283883775492

PM7_Chemical_Potential_ev -4.048

PM7_Electronigativity_ev 4.048

PM7_Back_Donation_Energy_ev -1.38525

PM7_Electrophilicity_ev 1.4786414004692294

OPENEYE_Name 3,3-diethylpyrrolidin-2-one

SMILES C1(=O)C(CCN1)(CC)CC

Canonical_SMILES CCC1(CC)CCNC1=O

InChI 1/C8H15NO/c1-3-8(4-2)5-6-9-7(8)10/h3-6H2,1-2H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H15NO/c1-3-8(4-2)5-6-9-7(8)10/h3-6H2,1-2H3,(H,9,10)

AuxInfo 1/1/N:5,6,7,8,2,3,1,4,9,10/E:(1,2)(3,4)/F:m/E:m/rA:25nCCCCCCCCNOHHHHHHHHHHHHHHH/rB:;s2;s1s2;;;s4s5;s4s6;s1s3;d1;s2;s2;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;/rC:-1.308,.9518,0;;.3118,.9518,0;-1.0015,0,0;-.7164,-2.7352,0;-2.9585,-.4124,0;-.8201,-1.7406,0;-1.98,-.2062,0;-.5007,1.5426,0;-2.2592,1.2604,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-.2191,-2.6834,0;-1.2137,-2.787,0;-.6646,-3.2325,0;-3.0616,.0769,0;-2.8554,-.9017,0;-3.4478,-.5155,0;-.3228,-1.6887,0;-1.3174,-1.7924,0;-2.0831,.2831,0;-1.8769,-.6955,0;-.5015,2.0426,0;

Duplicates ChEBI180486

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180486.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180486.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180486.sdf

Formula	C₈H₁₅NO
MW	141.21
InChIKey	WYPUMACPRYGQOM-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	2
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	1.47
logP	1.6415
PSA	29.1
MR	45.1127
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.7142
PM7_Total_Energy_ev	-1667.51407
PM7_Electronic_Energy_ev	-9489.23239
PM7_Dipole_Debye	4.14172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.589
PM7_LUMO_Energy_ev	1.493
PM7_COSMO_Area_square_ang	180.95
PM7_COSMO_Volue_cubic_ang	193.32
PM7_Electron_Affinity_ev	-1.493
PM7_Ionization_Energy_ev	9.589
PM7_Energy_Gap_ev	11.082
PM7_Global_Hardness_ev	5.541
PM7_Global_Softness_ev	0.18047283883775492
PM7_Chemical_Potential_ev	-4.048
PM7_Electronigativity_ev	4.048
PM7_Back_Donation_Energy_ev	-1.38525
PM7_Electrophilicity_ev	1.4786414004692294
OPENEYE_Name	3,3-diethylpyrrolidin-2-one
SMILES	C1(=O)C(CCN1)(CC)CC
Canonical_SMILES	CCC1(CC)CCNC1=O
InChI	1/C8H15NO/c1-3-8(4-2)5-6-9-7(8)10/h3-6H2,1-2H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H15NO/c1-3-8(4-2)5-6-9-7(8)10/h3-6H2,1-2H3,(H,9,10)
AuxInfo	1/1/N:5,6,7,8,2,3,1,4,9,10/E:(1,2)(3,4)/F:m/E:m/rA:25nCCCCCCCCNOHHHHHHHHHHHHHHH/rB:;s2;s1s2;;;s4s5;s4s6;s1s3;d1;s2;s2;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;/rC:-1.308,.9518,0;;.3118,.9518,0;-1.0015,0,0;-.7164,-2.7352,0;-2.9585,-.4124,0;-.8201,-1.7406,0;-1.98,-.2062,0;-.5007,1.5426,0;-2.2592,1.2604,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-.2191,-2.6834,0;-1.2137,-2.787,0;-.6646,-3.2325,0;-3.0616,.0769,0;-2.8554,-.9017,0;-3.4478,-.5155,0;-.3228,-1.6887,0;-1.3174,-1.7924,0;-2.0831,.2831,0;-1.8769,-.6955,0;-.5015,2.0426,0;
Duplicates	ChEBI180486
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180486.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180486.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180486.sdf