CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187472_s0_p7 (101897)

Formula C₁₀H₁₈NO

MW 168.26

InChIKey GDQCWCOVKFXWMP-HKMKWUHENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

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 1.19

logP 1.7444

PSA 21.51

MR 53.9297

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.98576

PM7_Total_Energy_ev -1946.89487

PM7_Electronic_Energy_ev -12566.32229

PM7_Dipole_Debye 5.85289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.898

PM7_LUMO_Energy_ev -3.956

PM7_COSMO_Area_square_ang 201.97

PM7_COSMO_Volue_cubic_ang 223.49

PM7_Electron_Affinity_ev 3.956

PM7_Ionization_Energy_ev 13.898

PM7_Energy_Gap_ev 9.942

PM7_Global_Hardness_ev 4.971

PM7_Global_Softness_ev 0.20116676725005028

PM7_Chemical_Potential_ev -8.927

PM7_Electronigativity_ev 8.927

PM7_Back_Donation_Energy_ev -1.24275

PM7_Electrophilicity_ev 8.015623516395092

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

SMILES C1(=O)CC2CCCC[NH+]2C(C1)C

Canonical_SMILES O=C1C[C@H]2CCCC[N@H+]2[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/p+1/fC10H18NO/h11H/q+1

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

AuxInfo 1/1/N:10,4,5,6,7,3,2,9,8,1,11,12/F:m/rA:30cCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/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;s11;/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;1.3003,-.7626,0;

Duplicates ChEBI187472_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187472_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187472_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187472_s0_p7.sdf

Formula	C₁₀H₁₈NO
MW	168.26
InChIKey	GDQCWCOVKFXWMP-HKMKWUHENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
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	1.19
logP	1.7444
PSA	21.51
MR	53.9297
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.98576
PM7_Total_Energy_ev	-1946.89487
PM7_Electronic_Energy_ev	-12566.32229
PM7_Dipole_Debye	5.85289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.898
PM7_LUMO_Energy_ev	-3.956
PM7_COSMO_Area_square_ang	201.97
PM7_COSMO_Volue_cubic_ang	223.49
PM7_Electron_Affinity_ev	3.956
PM7_Ionization_Energy_ev	13.898
PM7_Energy_Gap_ev	9.942
PM7_Global_Hardness_ev	4.971
PM7_Global_Softness_ev	0.20116676725005028
PM7_Chemical_Potential_ev	-8.927
PM7_Electronigativity_ev	8.927
PM7_Back_Donation_Energy_ev	-1.24275
PM7_Electrophilicity_ev	8.015623516395092
OPENEYE_Name	(4~{S},5~{S},9~{a}~{R})-4-methyl-3,4,5,6,7,8,9,9~{a}-octahydro-1~{H}-quinolizin-5-ium-2-one
SMILES	C1(=O)CC2CCCC[NH+]2C(C1)C
Canonical_SMILES	O=C1C[C@H]2CCCC[N@H+]2[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/p+1/fC10H18NO/h11H/q+1
InChI_3D	1S/C10H17NO/c1-8-6-10(12)7-9-4-2-3-5-11(8)9/h8-9H,2-7H2,1H3/p+1/t8-,9+/m0/s1
AuxInfo	1/1/N:10,4,5,6,7,3,2,9,8,1,11,12/F:m/rA:30cCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/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;s11;/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;1.3003,-.7626,0;
Duplicates	ChEBI187472_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187472_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187472_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187472_s0_p7.sdf