CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28012_p7 (7975)

Formula C₁₀H₂₀NO

MW 170.27

InChIKey HDVAWXXJVMJBAR-DFVJCROLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 1.3953

PSA 24.67

MR 54.8915

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.21459

PM7_Total_Energy_ev -1974.136

PM7_Electronic_Energy_ev -13061.77062

PM7_Dipole_Debye 4.91934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.853

PM7_LUMO_Energy_ev -3.628

PM7_COSMO_Area_square_ang 206.97

PM7_COSMO_Volue_cubic_ang 229.93

PM7_Electron_Affinity_ev 3.628

PM7_Ionization_Energy_ev 13.853

PM7_Energy_Gap_ev 10.225

PM7_Global_Hardness_ev 5.1125

PM7_Global_Softness_ev 0.19559902200489

PM7_Chemical_Potential_ev -8.7405

PM7_Electronigativity_ev 8.7405

PM7_Back_Donation_Energy_ev -1.278125

PM7_Electrophilicity_ev 7.471524718826406

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

SMILES C1CC[NH+]2CCCC(C2C1)CO

Canonical_SMILES OC[C@@H]1CCC[N@@H+]2[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/p+1/fC10H20NO/h11H/q+1

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,8,9,11,12/F:m/rA:32cCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/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;s11;/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;1.3003,-.7626,0;

Duplicates ChEBI28012_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28012_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28012_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28012_p7.sdf

Formula	C₁₀H₂₀NO
MW	170.27
InChIKey	HDVAWXXJVMJBAR-DFVJCROLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	1.3953
PSA	24.67
MR	54.8915
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.21459
PM7_Total_Energy_ev	-1974.136
PM7_Electronic_Energy_ev	-13061.77062
PM7_Dipole_Debye	4.91934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.853
PM7_LUMO_Energy_ev	-3.628
PM7_COSMO_Area_square_ang	206.97
PM7_COSMO_Volue_cubic_ang	229.93
PM7_Electron_Affinity_ev	3.628
PM7_Ionization_Energy_ev	13.853
PM7_Energy_Gap_ev	10.225
PM7_Global_Hardness_ev	5.1125
PM7_Global_Softness_ev	0.19559902200489
PM7_Chemical_Potential_ev	-8.7405
PM7_Electronigativity_ev	8.7405
PM7_Back_Donation_Energy_ev	-1.278125
PM7_Electrophilicity_ev	7.471524718826406
OPENEYE_Name	[(1~{R},5~{R},9~{a}~{R})-1,2,3,4,5,6,7,8,9,9~{a}-decahydroquinolizin-5-ium-1-yl]methanol
SMILES	C1CC[NH+]2CCCC(C2C1)CO
Canonical_SMILES	OC[C@@H]1CCC[N@@H+]2[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/p+1/fC10H20NO/h11H/q+1
InChI_3D	1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/p+1/t9-,10+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,8,9,11,12/F:m/rA:32cCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/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;s11;/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;1.3003,-.7626,0;
Duplicates	ChEBI28012_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28012_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28012_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28012_p7.sdf