CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183762 (98548)

Formula C₁₂H₂₃NO

MW 197.32

InChIKey WPPOGHDFAVQKLN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 2.9072

PSA 20.31

MR 64.695

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.65402

PM7_Total_Energy_ev -2267.23105

PM7_Electronic_Energy_ev -14668.1656

PM7_Dipole_Debye 4.22001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.15

PM7_LUMO_Energy_ev 1.521

PM7_COSMO_Area_square_ang 270.73

PM7_COSMO_Volue_cubic_ang 284.05

PM7_Electron_Affinity_ev -1.521

PM7_Ionization_Energy_ev 9.15

PM7_Energy_Gap_ev 10.671

PM7_Global_Hardness_ev 5.3355

PM7_Global_Softness_ev 0.187423859057258

PM7_Chemical_Potential_ev -3.8145

PM7_Electronigativity_ev 3.8145

PM7_Back_Donation_Energy_ev -1.333875

PM7_Electrophilicity_ev 1.363547019960641

OPENEYE_Name 1-octylpyrrolidin-2-one

SMILES C1(=O)CCCN1CCCCCCCC

Canonical_SMILES CCCCCCCCN1CCCC1=O

InChI 1/C12H23NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h2-11H2,1H3

InChI_3D 1S/C12H23NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h2-11H2,1H3

AuxInfo 1/0/N:5,6,7,8,9,10,11,3,2,12,4,1,13,14/rA:37nCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s5;s6;s7;s8;s9;s10;s11;s1s4s12;d1;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;-2.5068,6.538,0;-1.5068,6.5395,0;-.5068,6.5411,0;.4932,6.5426,0;.4947,5.5426,0;.4962,4.5426,0;.4977,3.5426,0;.4993,2.5426,0;.5008,1.5426,0;-1.2577,1.2604,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;-2.5061,6.038,0;-2.5076,7.038,0;-3.0068,6.5372,0;-1.5076,7.0395,0;-1.5061,6.0395,0;-.5076,7.0411,0;-.5061,6.0411,0;.9932,6.5434,0;.4924,7.0426,0;.9947,5.5434,0;-.0053,5.5418,0;.9962,4.5434,0;-.0038,4.5418,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;

Duplicates ChEBI183762

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183762.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183762.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183762.sdf

Formula	C₁₂H₂₃NO
MW	197.32
InChIKey	WPPOGHDFAVQKLN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	2.9072
PSA	20.31
MR	64.695
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.65402
PM7_Total_Energy_ev	-2267.23105
PM7_Electronic_Energy_ev	-14668.1656
PM7_Dipole_Debye	4.22001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.15
PM7_LUMO_Energy_ev	1.521
PM7_COSMO_Area_square_ang	270.73
PM7_COSMO_Volue_cubic_ang	284.05
PM7_Electron_Affinity_ev	-1.521
PM7_Ionization_Energy_ev	9.15
PM7_Energy_Gap_ev	10.671
PM7_Global_Hardness_ev	5.3355
PM7_Global_Softness_ev	0.187423859057258
PM7_Chemical_Potential_ev	-3.8145
PM7_Electronigativity_ev	3.8145
PM7_Back_Donation_Energy_ev	-1.333875
PM7_Electrophilicity_ev	1.363547019960641
OPENEYE_Name	1-octylpyrrolidin-2-one
SMILES	C1(=O)CCCN1CCCCCCCC
Canonical_SMILES	CCCCCCCCN1CCCC1=O
InChI	1/C12H23NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h2-11H2,1H3
InChI_3D	1S/C12H23NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h2-11H2,1H3
AuxInfo	1/0/N:5,6,7,8,9,10,11,3,2,12,4,1,13,14/rA:37nCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s5;s6;s7;s8;s9;s10;s11;s1s4s12;d1;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;-2.5068,6.538,0;-1.5068,6.5395,0;-.5068,6.5411,0;.4932,6.5426,0;.4947,5.5426,0;.4962,4.5426,0;.4977,3.5426,0;.4993,2.5426,0;.5008,1.5426,0;-1.2577,1.2604,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;-2.5061,6.038,0;-2.5076,7.038,0;-3.0068,6.5372,0;-1.5076,7.0395,0;-1.5061,6.0395,0;-.5076,7.0411,0;-.5061,6.0411,0;.9932,6.5434,0;.4924,7.0426,0;.9947,5.5434,0;-.0053,5.5418,0;.9962,4.5434,0;-.0038,4.5418,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;
Duplicates	ChEBI183762
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183762.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183762.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183762.sdf