CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32_p7 (65)

Formula C₉H₂₀N

MW 142.26

InChIKey CUBHREGSQFAWDJ-SHWJNVORNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 1

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 2.88

logP 2.4229

PSA 4.44

MR 51.0367

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.17111

PM7_Total_Energy_ev -1556.00805

PM7_Electronic_Energy_ev -9947.4364

PM7_Dipole_Debye 4.01486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.099

PM7_LUMO_Energy_ev -3.728

PM7_COSMO_Area_square_ang 199.53

PM7_COSMO_Volue_cubic_ang 213.38

PM7_Electron_Affinity_ev 3.728

PM7_Ionization_Energy_ev 15.099

PM7_Energy_Gap_ev 11.371

PM7_Global_Hardness_ev 5.6855

PM7_Global_Softness_ev 0.1758860258552458

PM7_Chemical_Potential_ev -9.4135

PM7_Electronigativity_ev 9.4135

PM7_Back_Donation_Energy_ev -1.421375

PM7_Electrophilicity_ev 7.792980586579896

OPENEYE_Name (1~{S},2~{S})-1-methyl-2-propyl-piperidin-1-ium

SMILES C1CC[NH+](C(C1)CCC)C

Canonical_SMILES CCC[C@H]1CCCC[N@@H+]1C

InChI 1/C9H19N/c1-3-6-9-7-4-5-8-10(9)2/h9H,3-8H2,1-2H3/p+1/fC9H20N/h10H/q+1

InChI_3D 1S/C9H19N/c1-3-6-9-7-4-5-8-10(9)2/h9H,3-8H2,1-2H3/p+1/t9-/m0/s1

AuxInfo 1/1/N:6,7,9,1,2,8,3,4,5,10/F:m/rA:30cCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;s5;s6s8;s4s5s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.1639,5.0215,0;-1.1275,3.3488,0;1.4725,3.1448,0;1.8182,4.0831,0;0,2.0104,0;.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;-1.0404,1.9719,0;1.3597,1.4149,0;2.6331,4.8486,0;1.6948,5.1943,0;2.3368,5.4906,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;1.0033,3.3177,0;1.9417,2.9719,0;1.349,4.256,0;2.2874,3.9103,0;.3221,2.3928,0;

Duplicates ChEBI32_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI32_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI32_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI32_p7.sdf

Formula	C₉H₂₀N
MW	142.26
InChIKey	CUBHREGSQFAWDJ-SHWJNVORNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	1
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	2.88
logP	2.4229
PSA	4.44
MR	51.0367
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.17111
PM7_Total_Energy_ev	-1556.00805
PM7_Electronic_Energy_ev	-9947.4364
PM7_Dipole_Debye	4.01486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.099
PM7_LUMO_Energy_ev	-3.728
PM7_COSMO_Area_square_ang	199.53
PM7_COSMO_Volue_cubic_ang	213.38
PM7_Electron_Affinity_ev	3.728
PM7_Ionization_Energy_ev	15.099
PM7_Energy_Gap_ev	11.371
PM7_Global_Hardness_ev	5.6855
PM7_Global_Softness_ev	0.1758860258552458
PM7_Chemical_Potential_ev	-9.4135
PM7_Electronigativity_ev	9.4135
PM7_Back_Donation_Energy_ev	-1.421375
PM7_Electrophilicity_ev	7.792980586579896
OPENEYE_Name	(1~{S},2~{S})-1-methyl-2-propyl-piperidin-1-ium
SMILES	C1CC[NH+](C(C1)CCC)C
Canonical_SMILES	CCC[C@H]1CCCC[N@@H+]1C
InChI	1/C9H19N/c1-3-6-9-7-4-5-8-10(9)2/h9H,3-8H2,1-2H3/p+1/fC9H20N/h10H/q+1
InChI_3D	1S/C9H19N/c1-3-6-9-7-4-5-8-10(9)2/h9H,3-8H2,1-2H3/p+1/t9-/m0/s1
AuxInfo	1/1/N:6,7,9,1,2,8,3,4,5,10/F:m/rA:30cCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;s5;s6s8;s4s5s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.1639,5.0215,0;-1.1275,3.3488,0;1.4725,3.1448,0;1.8182,4.0831,0;0,2.0104,0;.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;-1.0404,1.9719,0;1.3597,1.4149,0;2.6331,4.8486,0;1.6948,5.1943,0;2.3368,5.4906,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;1.0033,3.3177,0;1.9417,2.9719,0;1.349,4.256,0;2.2874,3.9103,0;.3221,2.3928,0;
Duplicates	ChEBI32_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI32_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI32_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI32_p7.sdf