CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32_p0 (64)

Formula C₉H₁₉N

MW 141.26

InChIKey CUBHREGSQFAWDJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 2.2087

PSA 3.24

MR 50.074

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.60433

PM7_Total_Energy_ev -1548.79238

PM7_Electronic_Energy_ev -9669.86867

PM7_Dipole_Debye 1.53535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.456

PM7_LUMO_Energy_ev 3.05

PM7_COSMO_Area_square_ang 197.63

PM7_COSMO_Volue_cubic_ang 210.49

PM7_Electron_Affinity_ev -3.05

PM7_Ionization_Energy_ev 8.456

PM7_Energy_Gap_ev 11.506

PM7_Global_Hardness_ev 5.753

PM7_Global_Softness_ev 0.17382235355466713

PM7_Chemical_Potential_ev -2.703

PM7_Electronigativity_ev 2.703

PM7_Back_Donation_Energy_ev -1.43825

PM7_Electrophilicity_ev 0.6349912219711454

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

SMILES C1CCN(C(C1)CCC)C

Canonical_SMILES CCC[C@H]1CCCCN1C

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

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

AuxInfo 1/0/N:6,7,9,1,2,8,3,4,5,10/rA:29cCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.9046,4.3177,0;0,3.0104,0;1.2132,2.441,0;1.5589,3.3794,0;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;2.3738,4.1449,0;1.4355,4.4906,0;2.0775,4.7869,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;.744,2.6139,0;1.6824,2.2682,0;1.0898,3.5522,0;2.0281,3.2065,0;

Duplicates ChEBI32_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI32_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI32_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI32_p0.sdf

Formula	C₉H₁₉N
MW	141.26
InChIKey	CUBHREGSQFAWDJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	2.2087
PSA	3.24
MR	50.074
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.60433
PM7_Total_Energy_ev	-1548.79238
PM7_Electronic_Energy_ev	-9669.86867
PM7_Dipole_Debye	1.53535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.456
PM7_LUMO_Energy_ev	3.05
PM7_COSMO_Area_square_ang	197.63
PM7_COSMO_Volue_cubic_ang	210.49
PM7_Electron_Affinity_ev	-3.05
PM7_Ionization_Energy_ev	8.456
PM7_Energy_Gap_ev	11.506
PM7_Global_Hardness_ev	5.753
PM7_Global_Softness_ev	0.17382235355466713
PM7_Chemical_Potential_ev	-2.703
PM7_Electronigativity_ev	2.703
PM7_Back_Donation_Energy_ev	-1.43825
PM7_Electrophilicity_ev	0.6349912219711454
OPENEYE_Name	(1~{S},2~{S})-1-methyl-2-propyl-piperidine
SMILES	C1CCN(C(C1)CCC)C
Canonical_SMILES	CCC[C@H]1CCCCN1C
InChI	1/C9H19N/c1-3-6-9-7-4-5-8-10(9)2/h9H,3-8H2,1-2H3
InChI_3D	1S/C9H19N/c1-3-6-9-7-4-5-8-10(9)2/h9H,3-8H2,1-2H3/t9-/m0/s1
AuxInfo	1/0/N:6,7,9,1,2,8,3,4,5,10/rA:29cCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.9046,4.3177,0;0,3.0104,0;1.2132,2.441,0;1.5589,3.3794,0;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;2.3738,4.1449,0;1.4355,4.4906,0;2.0775,4.7869,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;.744,2.6139,0;1.6824,2.2682,0;1.0898,3.5522,0;2.0281,3.2065,0;
Duplicates	ChEBI32_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI32_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI32_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI32_p0.sdf