CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46751_p7 (13683)

Formula C₉H₁₈N

MW 140.25

InChIKey LJPZHJUSICYOIX-HHLQFLGMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 2.1769

PSA 4.44

MR 48.9227

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.89723

PM7_Total_Energy_ev -1529.24809

PM7_Electronic_Energy_ev -9678.16997

PM7_Dipole_Debye 2.15345

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -15.471

PM7_LUMO_Energy_ev -3.591

PM7_COSMO_Area_square_ang 184.49

PM7_COSMO_Volue_cubic_ang 197.27

PM7_Electron_Affinity_ev 3.591

PM7_Ionization_Energy_ev 15.471

PM7_Energy_Gap_ev 11.88

PM7_Global_Hardness_ev 5.94

PM7_Global_Softness_ev 0.16835016835016836

PM7_Chemical_Potential_ev -9.531

PM7_Electronigativity_ev 9.531

PM7_Back_Donation_Energy_ev -1.485

PM7_Electrophilicity_ev 7.646461363636363

OPENEYE_Name 1,2,3,4,5,6,7,8,9,9~{a}-decahydroquinolizin-5-ium

SMILES C1CC[NH+]2CCCCC2C1

Canonical_SMILES C1CC[C@@H]2[N@@H+](C1)CCCC2

InChI 1/C9H17N/c1-3-7-10-8-4-2-6-9(10)5-1/h9H,1-8H2/p+1/fC9H18N/h10H/q+1

InChI_3D 1S/C9H17N/c1-3-7-10-8-4-2-6-9(10)5-1/h9H,1-8H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:28nCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5s6;s7s8s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;3.4775,-.0189,0;-.0051,-1.0055,0;3.4717,-1.026,0;.8685,.5011,0;2.6077,.4925,0;.8584,-1.5098,0;2.5959,-1.5215,0;1.7375,-.0088,0;1.7315,-1.0158,0;-.4927,-.0851,0;-.1701,.4702,0;3.6519,.4497,0;3.9693,-.1089,0;-.1785,-1.4745,0;-.4971,-.9162,0;3.9647,-.9425,0;3.6391,-1.4972,0;.5481,.8849,0;1.1917,.8826,0;2.2876,.8766,0;2.9312,.8737,0;1.1769,-1.8952,0;.5346,-1.8908,0;2.9143,-1.907,0;2.2719,-1.9023,0;2.1696,-.2603,0;1.3003,-.7626,0;

Duplicates ChEBI46751_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46751_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46751_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46751_p7.sdf

Formula	C₉H₁₈N
MW	140.25
InChIKey	LJPZHJUSICYOIX-HHLQFLGMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	2.1769
PSA	4.44
MR	48.9227
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.89723
PM7_Total_Energy_ev	-1529.24809
PM7_Electronic_Energy_ev	-9678.16997
PM7_Dipole_Debye	2.15345
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-15.471
PM7_LUMO_Energy_ev	-3.591
PM7_COSMO_Area_square_ang	184.49
PM7_COSMO_Volue_cubic_ang	197.27
PM7_Electron_Affinity_ev	3.591
PM7_Ionization_Energy_ev	15.471
PM7_Energy_Gap_ev	11.88
PM7_Global_Hardness_ev	5.94
PM7_Global_Softness_ev	0.16835016835016836
PM7_Chemical_Potential_ev	-9.531
PM7_Electronigativity_ev	9.531
PM7_Back_Donation_Energy_ev	-1.485
PM7_Electrophilicity_ev	7.646461363636363
OPENEYE_Name	1,2,3,4,5,6,7,8,9,9~{a}-decahydroquinolizin-5-ium
SMILES	C1CC[NH+]2CCCCC2C1
Canonical_SMILES	C1CC[C@@H]2[N@@H+](C1)CCCC2
InChI	1/C9H17N/c1-3-7-10-8-4-2-6-9(10)5-1/h9H,1-8H2/p+1/fC9H18N/h10H/q+1
InChI_3D	1S/C9H17N/c1-3-7-10-8-4-2-6-9(10)5-1/h9H,1-8H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:28nCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5s6;s7s8s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;3.4775,-.0189,0;-.0051,-1.0055,0;3.4717,-1.026,0;.8685,.5011,0;2.6077,.4925,0;.8584,-1.5098,0;2.5959,-1.5215,0;1.7375,-.0088,0;1.7315,-1.0158,0;-.4927,-.0851,0;-.1701,.4702,0;3.6519,.4497,0;3.9693,-.1089,0;-.1785,-1.4745,0;-.4971,-.9162,0;3.9647,-.9425,0;3.6391,-1.4972,0;.5481,.8849,0;1.1917,.8826,0;2.2876,.8766,0;2.9312,.8737,0;1.1769,-1.8952,0;.5346,-1.8908,0;2.9143,-1.907,0;2.2719,-1.9023,0;2.1696,-.2603,0;1.3003,-.7626,0;
Duplicates	ChEBI46751_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46751_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46751_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46751_p7.sdf