CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28012_p0 (7974)

Formula C₁₀H₁₉NO

MW 169.27

InChIKey HDVAWXXJVMJBAR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 1.1811

PSA 23.47

MR 53.9288

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.16996

PM7_Total_Energy_ev -1966.6007

PM7_Electronic_Energy_ev -12723.35015

PM7_Dipole_Debye 1.8468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.566

PM7_LUMO_Energy_ev 2.941

PM7_COSMO_Area_square_ang 206.56

PM7_COSMO_Volue_cubic_ang 226.82

PM7_Electron_Affinity_ev -2.941

PM7_Ionization_Energy_ev 8.566

PM7_Energy_Gap_ev 11.507

PM7_Global_Hardness_ev 5.7535

PM7_Global_Softness_ev 0.1738072477622317

PM7_Chemical_Potential_ev -2.8125

PM7_Electronigativity_ev 2.8125

PM7_Back_Donation_Energy_ev -1.438375

PM7_Electrophilicity_ev 0.6874212435908578

OPENEYE_Name [(1~{R},5~{R},9~{a}~{R})-2,3,4,6,7,8,9,9~{a}-octahydro-1~{H}-quinolizin-1-yl]methanol

SMILES C1CCN2CCCC(C2C1)CO

Canonical_SMILES OC[C@@H]1CCCN2[C@@H]1CCCC2

InChI 1/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2

InChI_3D 1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,10,8,9,11,12/rA:31cCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1;s2;s3;s4;s5s8;s8;s6s7s9;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s12;/rC:;-.0051,-1.0055,0;3.4717,-1.026,0;3.4775,-.0189,0;.8685,.5011,0;.8584,-1.5098,0;2.5959,-1.5215,0;2.6077,.4925,0;1.7375,-.0088,0;3.7401,1.8268,0;1.7315,-1.0158,0;4.3871,2.5892,0;-.4927,-.0851,0;-.1701,.4702,0;-.1785,-1.4745,0;-.4971,-.9162,0;3.9647,-.9425,0;3.6391,-1.4972,0;3.6519,.4497,0;3.9693,-.1089,0;.5481,.8849,0;1.1917,.8826,0;1.1769,-1.8952,0;.5346,-1.8908,0;2.9143,-1.907,0;2.2719,-1.9023,0;2.2876,.8766,0;2.1696,-.2603,0;3.3588,2.1503,0;4.1213,1.5032,0;4.2187,3.06,0;

Duplicates ChEBI28012_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28012_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28012_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28012_p0.sdf

Formula	C₁₀H₁₉NO
MW	169.27
InChIKey	HDVAWXXJVMJBAR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	1.1811
PSA	23.47
MR	53.9288
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.16996
PM7_Total_Energy_ev	-1966.6007
PM7_Electronic_Energy_ev	-12723.35015
PM7_Dipole_Debye	1.8468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.566
PM7_LUMO_Energy_ev	2.941
PM7_COSMO_Area_square_ang	206.56
PM7_COSMO_Volue_cubic_ang	226.82
PM7_Electron_Affinity_ev	-2.941
PM7_Ionization_Energy_ev	8.566
PM7_Energy_Gap_ev	11.507
PM7_Global_Hardness_ev	5.7535
PM7_Global_Softness_ev	0.1738072477622317
PM7_Chemical_Potential_ev	-2.8125
PM7_Electronigativity_ev	2.8125
PM7_Back_Donation_Energy_ev	-1.438375
PM7_Electrophilicity_ev	0.6874212435908578
OPENEYE_Name	[(1~{R},5~{R},9~{a}~{R})-2,3,4,6,7,8,9,9~{a}-octahydro-1~{H}-quinolizin-1-yl]methanol
SMILES	C1CCN2CCCC(C2C1)CO
Canonical_SMILES	OC[C@@H]1CCCN2[C@@H]1CCCC2
InChI	1/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2
InChI_3D	1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,10,8,9,11,12/rA:31cCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1;s2;s3;s4;s5s8;s8;s6s7s9;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s12;/rC:;-.0051,-1.0055,0;3.4717,-1.026,0;3.4775,-.0189,0;.8685,.5011,0;.8584,-1.5098,0;2.5959,-1.5215,0;2.6077,.4925,0;1.7375,-.0088,0;3.7401,1.8268,0;1.7315,-1.0158,0;4.3871,2.5892,0;-.4927,-.0851,0;-.1701,.4702,0;-.1785,-1.4745,0;-.4971,-.9162,0;3.9647,-.9425,0;3.6391,-1.4972,0;3.6519,.4497,0;3.9693,-.1089,0;.5481,.8849,0;1.1917,.8826,0;1.1769,-1.8952,0;.5346,-1.8908,0;2.9143,-1.907,0;2.2719,-1.9023,0;2.2876,.8766,0;2.1696,-.2603,0;3.3588,2.1503,0;4.1213,1.5032,0;4.2187,3.06,0;
Duplicates	ChEBI28012_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28012_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28012_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28012_p0.sdf