CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39032_p0 (12603)

Formula C₁₀H₁₉N

MW 153.27

InChIKey ULBBXWVIXXPSOD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

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 2.9

logP 2.3528

PSA 3.24

MR 52.767

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.83303

PM7_Total_Energy_ev -1671.38047

PM7_Electronic_Energy_ev -10688.95173

PM7_Dipole_Debye 1.48593

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.525

PM7_LUMO_Energy_ev 2.984

PM7_COSMO_Area_square_ang 204.15

PM7_COSMO_Volue_cubic_ang 216.2

PM7_Electron_Affinity_ev -2.984

PM7_Ionization_Energy_ev 8.525

PM7_Energy_Gap_ev 11.509

PM7_Global_Hardness_ev 5.7545

PM7_Global_Softness_ev 0.17377704405248068

PM7_Chemical_Potential_ev -2.7705

PM7_Electronigativity_ev 2.7705

PM7_Back_Donation_Energy_ev -1.438625

PM7_Electrophilicity_ev 0.6669276435832826

OPENEYE_Name 1-cyclohexylpyrrolidine

SMILES C1CCC(CC1)N2CCCC2

Canonical_SMILES C1CCC(CC1)N1CCCC1

InChI 1/C10H19N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h10H,1-9H2

InChI_3D 1S/C10H19N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h10H,1-9H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)(4,5)(6,7)(8,9)/rA:30nCCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s2;s3;s4;s5;s6s7;s8s9s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:1.7911,4.8321,0;2.1354,3.8932,0;.8068,5.009,0;;1.0015,0,0;1.4889,3.1235,0;.1603,4.2393,0;-.3065,.9518,0;1.3133,.9518,0;.4981,3.2926,0;.5008,1.5426,0;1.7918,5.3321,0;2.2834,4.9192,0;2.568,4.1439,0;2.457,3.5104,0;.3741,5.2596,0;.9789,5.4785,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.9223,2.8741,0;1.3196,2.653,0;-.2738,3.9912,0;-.1601,4.6231,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.0055,3.207,0;

Duplicates ChEBI39032_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39032_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39032_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39032_p0.sdf

Formula	C₁₀H₁₉N
MW	153.27
InChIKey	ULBBXWVIXXPSOD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
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	2.9
logP	2.3528
PSA	3.24
MR	52.767
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.83303
PM7_Total_Energy_ev	-1671.38047
PM7_Electronic_Energy_ev	-10688.95173
PM7_Dipole_Debye	1.48593
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.525
PM7_LUMO_Energy_ev	2.984
PM7_COSMO_Area_square_ang	204.15
PM7_COSMO_Volue_cubic_ang	216.2
PM7_Electron_Affinity_ev	-2.984
PM7_Ionization_Energy_ev	8.525
PM7_Energy_Gap_ev	11.509
PM7_Global_Hardness_ev	5.7545
PM7_Global_Softness_ev	0.17377704405248068
PM7_Chemical_Potential_ev	-2.7705
PM7_Electronigativity_ev	2.7705
PM7_Back_Donation_Energy_ev	-1.438625
PM7_Electrophilicity_ev	0.6669276435832826
OPENEYE_Name	1-cyclohexylpyrrolidine
SMILES	C1CCC(CC1)N2CCCC2
Canonical_SMILES	C1CCC(CC1)N1CCCC1
InChI	1/C10H19N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h10H,1-9H2
InChI_3D	1S/C10H19N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h10H,1-9H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)(4,5)(6,7)(8,9)/rA:30nCCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s2;s3;s4;s5;s6s7;s8s9s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:1.7911,4.8321,0;2.1354,3.8932,0;.8068,5.009,0;;1.0015,0,0;1.4889,3.1235,0;.1603,4.2393,0;-.3065,.9518,0;1.3133,.9518,0;.4981,3.2926,0;.5008,1.5426,0;1.7918,5.3321,0;2.2834,4.9192,0;2.568,4.1439,0;2.457,3.5104,0;.3741,5.2596,0;.9789,5.4785,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.9223,2.8741,0;1.3196,2.653,0;-.2738,3.9912,0;-.1601,4.6231,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.0055,3.207,0;
Duplicates	ChEBI39032_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39032_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39032_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39032_p0.sdf