CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187472_s0_p0 (101896)

Formula C₁₀H₁₇NO

MW 167.25

InChIKey GDQCWCOVKFXWMP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

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 1.19

logP 1.5302

PSA 20.31

MR 52.967

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.9054

PM7_Total_Energy_ev -1939.85871

PM7_Electronic_Energy_ev -12236.22267

PM7_Dipole_Debye 2.99041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.914

PM7_LUMO_Energy_ev 0.734

PM7_COSMO_Area_square_ang 200.97

PM7_COSMO_Volue_cubic_ang 219.68

PM7_Electron_Affinity_ev -0.734

PM7_Ionization_Energy_ev 8.914

PM7_Energy_Gap_ev 9.648

PM7_Global_Hardness_ev 4.824

PM7_Global_Softness_ev 0.20729684908789386

PM7_Chemical_Potential_ev -4.09

PM7_Electronigativity_ev 4.09

PM7_Back_Donation_Energy_ev -1.206

PM7_Electrophilicity_ev 1.7338412106135987

OPENEYE_Name (4~{S},5~{S},9~{a}~{R})-4-methyl-1,3,4,6,7,8,9,9~{a}-octahydroquinolizin-2-one

SMILES C1(=O)CC2CCCCN2C(C1)C

Canonical_SMILES O=C1C[C@H]2CCCCN2[C@H](C1)C

InChI 1/C10H17NO/c1-8-6-10(12)7-9-4-2-3-5-11(8)9/h8-9H,2-7H2,1H3

InChI_3D 1S/C10H17NO/c1-8-6-10(12)7-9-4-2-3-5-11(8)9/h8-9H,2-7H2,1H3/t8-,9+/m0/s1

AuxInfo 1/0/N:10,4,5,6,7,3,2,9,8,1,11,12/rA:29cCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s5;s2s6;s3;s9;s7s8s9;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;/rC:;.8685,.5011,0;-.0051,-1.0055,0;3.4775,-.0189,0;3.4717,-1.026,0;2.6077,.4925,0;2.5959,-1.5215,0;1.7375,-.0088,0;.8584,-1.5098,0;-.2748,-2.8433,0;1.7315,-1.0158,0;-.8647,.5023,0;.5481,.8849,0;1.1917,.8826,0;-.1785,-1.4745,0;-.4971,-.9162,0;3.6519,.4497,0;3.9693,-.1089,0;3.9647,-.9425,0;3.6391,-1.4972,0;2.2876,.8766,0;2.9312,.8737,0;2.9143,-1.907,0;2.2719,-1.9023,0;2.1696,-.2603,0;1.1769,-1.8952,0;.1062,-3.1671,0;-.6558,-2.5196,0;-.5986,-3.2244,0;

Duplicates ChEBI187472_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187472_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187472_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187472_s0_p0.sdf

Formula	C₁₀H₁₇NO
MW	167.25
InChIKey	GDQCWCOVKFXWMP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
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	1.19
logP	1.5302
PSA	20.31
MR	52.967
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.9054
PM7_Total_Energy_ev	-1939.85871
PM7_Electronic_Energy_ev	-12236.22267
PM7_Dipole_Debye	2.99041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.914
PM7_LUMO_Energy_ev	0.734
PM7_COSMO_Area_square_ang	200.97
PM7_COSMO_Volue_cubic_ang	219.68
PM7_Electron_Affinity_ev	-0.734
PM7_Ionization_Energy_ev	8.914
PM7_Energy_Gap_ev	9.648
PM7_Global_Hardness_ev	4.824
PM7_Global_Softness_ev	0.20729684908789386
PM7_Chemical_Potential_ev	-4.09
PM7_Electronigativity_ev	4.09
PM7_Back_Donation_Energy_ev	-1.206
PM7_Electrophilicity_ev	1.7338412106135987
OPENEYE_Name	(4~{S},5~{S},9~{a}~{R})-4-methyl-1,3,4,6,7,8,9,9~{a}-octahydroquinolizin-2-one
SMILES	C1(=O)CC2CCCCN2C(C1)C
Canonical_SMILES	O=C1C[C@H]2CCCCN2[C@H](C1)C
InChI	1/C10H17NO/c1-8-6-10(12)7-9-4-2-3-5-11(8)9/h8-9H,2-7H2,1H3
InChI_3D	1S/C10H17NO/c1-8-6-10(12)7-9-4-2-3-5-11(8)9/h8-9H,2-7H2,1H3/t8-,9+/m0/s1
AuxInfo	1/0/N:10,4,5,6,7,3,2,9,8,1,11,12/rA:29cCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s5;s2s6;s3;s9;s7s8s9;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;/rC:;.8685,.5011,0;-.0051,-1.0055,0;3.4775,-.0189,0;3.4717,-1.026,0;2.6077,.4925,0;2.5959,-1.5215,0;1.7375,-.0088,0;.8584,-1.5098,0;-.2748,-2.8433,0;1.7315,-1.0158,0;-.8647,.5023,0;.5481,.8849,0;1.1917,.8826,0;-.1785,-1.4745,0;-.4971,-.9162,0;3.6519,.4497,0;3.9693,-.1089,0;3.9647,-.9425,0;3.6391,-1.4972,0;2.2876,.8766,0;2.9312,.8737,0;2.9143,-1.907,0;2.2719,-1.9023,0;2.1696,-.2603,0;1.1769,-1.8952,0;.1062,-3.1671,0;-.6558,-2.5196,0;-.5986,-3.2244,0;
Duplicates	ChEBI187472_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187472_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187472_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187472_s0_p0.sdf