CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182289 (97479)

Formula C₉H₁₅NO

MW 153.22

InChIKey JAWPQJDOQPSNIQ-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 0

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 1.49

logP 1.7856

PSA 29.1

MR 47.8057

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.23965

PM7_Total_Energy_ev -1790.49961

PM7_Electronic_Energy_ev -10524.36964

PM7_Dipole_Debye 4.67335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.598

PM7_LUMO_Energy_ev 1.508

PM7_COSMO_Area_square_ang 186.54

PM7_COSMO_Volue_cubic_ang 198.87

PM7_Electron_Affinity_ev -1.508

PM7_Ionization_Energy_ev 9.598

PM7_Energy_Gap_ev 11.106

PM7_Global_Hardness_ev 5.553

PM7_Global_Softness_ev 0.18008283810552855

PM7_Chemical_Potential_ev -4.045

PM7_Electronigativity_ev 4.045

PM7_Back_Donation_Energy_ev -1.38825

PM7_Electrophilicity_ev 1.4732599495768053

OPENEYE_Name 2-azaspiro[4.5]decan-3-one

SMILES C1(=O)CC2(CCCCC2)CN1

Canonical_SMILES O=C1NCC2(C1)CCCCC2

InChI 1/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11)/f/h10H

InChI_3D 1S/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11)

AuxInfo 1/1/N:3,4,5,6,7,2,8,1,9,10,11/E:(2,3)(4,5)/F:m/E:m/rA:26nCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;;s2s6s7s8;s1s8;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;/rC:3.575,-.5016,0;2.617,-.8182,0;;.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;2.6088,.8144,0;2.0197,-.0049,0;3.57,.5074,0;4.3869,-1.0853,0;2.8227,-1.2739,0;2.1853,-1.0704,0;-.3822,-.3224,0;-.3831,.3213,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;2.1746,1.0622,0;2.8099,1.2722,0;3.973,.8033,0;

Duplicates ChEBI182289

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182289.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182289.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182289.sdf

Formula	C₉H₁₅NO
MW	153.22
InChIKey	JAWPQJDOQPSNIQ-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	0
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	1.49
logP	1.7856
PSA	29.1
MR	47.8057
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.23965
PM7_Total_Energy_ev	-1790.49961
PM7_Electronic_Energy_ev	-10524.36964
PM7_Dipole_Debye	4.67335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.598
PM7_LUMO_Energy_ev	1.508
PM7_COSMO_Area_square_ang	186.54
PM7_COSMO_Volue_cubic_ang	198.87
PM7_Electron_Affinity_ev	-1.508
PM7_Ionization_Energy_ev	9.598
PM7_Energy_Gap_ev	11.106
PM7_Global_Hardness_ev	5.553
PM7_Global_Softness_ev	0.18008283810552855
PM7_Chemical_Potential_ev	-4.045
PM7_Electronigativity_ev	4.045
PM7_Back_Donation_Energy_ev	-1.38825
PM7_Electrophilicity_ev	1.4732599495768053
OPENEYE_Name	2-azaspiro[4.5]decan-3-one
SMILES	C1(=O)CC2(CCCCC2)CN1
Canonical_SMILES	O=C1NCC2(C1)CCCCC2
InChI	1/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11)/f/h10H
InChI_3D	1S/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11)
AuxInfo	1/1/N:3,4,5,6,7,2,8,1,9,10,11/E:(2,3)(4,5)/F:m/E:m/rA:26nCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;;s2s6s7s8;s1s8;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;/rC:3.575,-.5016,0;2.617,-.8182,0;;.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;2.6088,.8144,0;2.0197,-.0049,0;3.57,.5074,0;4.3869,-1.0853,0;2.8227,-1.2739,0;2.1853,-1.0704,0;-.3822,-.3224,0;-.3831,.3213,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;2.1746,1.0622,0;2.8099,1.2722,0;3.973,.8033,0;
Duplicates	ChEBI182289
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182289.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182289.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182289.sdf