CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8217_p7 (3675)

Formula C₉H₁₈N

MW 140.25

InChIKey CXQRNYIKPJXYLU-HHLQFLGMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 2.6361

PSA 16.61

MR 50.4684

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.27912

PM7_Total_Energy_ev -1528.80361

PM7_Electronic_Energy_ev -9179.57899

PM7_Dipole_Debye 3.01617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.048

PM7_LUMO_Energy_ev -3.658

PM7_COSMO_Area_square_ang 203.35

PM7_COSMO_Volue_cubic_ang 208.19

PM7_Electron_Affinity_ev 3.658

PM7_Ionization_Energy_ev 14.048

PM7_Energy_Gap_ev 10.39

PM7_Global_Hardness_ev 5.195

PM7_Global_Softness_ev 0.19249278152069296

PM7_Chemical_Potential_ev -8.853

PM7_Electronigativity_ev 8.853

PM7_Back_Donation_Energy_ev -1.29875

PM7_Electrophilicity_ev 7.543369489894129

OPENEYE_Name (2~{R},6~{R})-2-methyl-6-[(~{E})-prop-1-enyl]piperidin-1-ium

SMILES C(=CC)C1CCCC([NH2+]1)C

Canonical_SMILES C/C=C/[C@H]1CCC[C@H]([NH2+]1)C

InChI 1/C9H17N/c1-3-5-9-7-4-6-8(2)10-9/h3,5,8-10H,4,6-7H2,1-2H3/p+1/fC9H18N/h10H/q+1

InChI_3D 1S/C9H17N/c1-3-5-9-7-4-6-8(2)10-9/h3,5,8-10H,4,6-7H2,1-2H3/p+1/b5-3+/t8-,9+/m1/s1

AuxInfo 1/1/N:8,9,2,3,1,5,4,7,6,10/F:m/rA:28cCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:w1;;s3;s3;s1s4;s5;s2;s7;s6s7;s1;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:-1.2132,2.441,0;-.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.9192,4.1479,0;1.4725,3.1448,0;0,2.0104,0;-1.706,2.5259,0;-.0807,3.1247,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.3883,3.9751,0;-.45,4.3208,0;-1.092,4.6171,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates ChEBI8217_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8217_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8217_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8217_p7.sdf

Formula	C₉H₁₈N
MW	140.25
InChIKey	CXQRNYIKPJXYLU-HHLQFLGMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	2.6361
PSA	16.61
MR	50.4684
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.27912
PM7_Total_Energy_ev	-1528.80361
PM7_Electronic_Energy_ev	-9179.57899
PM7_Dipole_Debye	3.01617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.048
PM7_LUMO_Energy_ev	-3.658
PM7_COSMO_Area_square_ang	203.35
PM7_COSMO_Volue_cubic_ang	208.19
PM7_Electron_Affinity_ev	3.658
PM7_Ionization_Energy_ev	14.048
PM7_Energy_Gap_ev	10.39
PM7_Global_Hardness_ev	5.195
PM7_Global_Softness_ev	0.19249278152069296
PM7_Chemical_Potential_ev	-8.853
PM7_Electronigativity_ev	8.853
PM7_Back_Donation_Energy_ev	-1.29875
PM7_Electrophilicity_ev	7.543369489894129
OPENEYE_Name	(2~{R},6~{R})-2-methyl-6-[(~{E})-prop-1-enyl]piperidin-1-ium
SMILES	C(=CC)C1CCCC([NH2+]1)C
Canonical_SMILES	C/C=C/[C@H]1CCC[C@H]([NH2+]1)C
InChI	1/C9H17N/c1-3-5-9-7-4-6-8(2)10-9/h3,5,8-10H,4,6-7H2,1-2H3/p+1/fC9H18N/h10H/q+1
InChI_3D	1S/C9H17N/c1-3-5-9-7-4-6-8(2)10-9/h3,5,8-10H,4,6-7H2,1-2H3/p+1/b5-3+/t8-,9+/m1/s1
AuxInfo	1/1/N:8,9,2,3,1,5,4,7,6,10/F:m/rA:28cCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:w1;;s3;s3;s1s4;s5;s2;s7;s6s7;s1;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:-1.2132,2.441,0;-.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.9192,4.1479,0;1.4725,3.1448,0;0,2.0104,0;-1.706,2.5259,0;-.0807,3.1247,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.3883,3.9751,0;-.45,4.3208,0;-1.092,4.6171,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	ChEBI8217_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8217_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8217_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8217_p7.sdf