CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39032_p7 (12604)

Formula C₁₀H₂₀N

MW 154.27

InChIKey ULBBXWVIXXPSOD-LCPJVMAONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 1

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 2.9

logP 2.567

PSA 4.44

MR 53.7297

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.38831

PM7_Total_Energy_ev -1678.88162

PM7_Electronic_Energy_ev -10988.51275

PM7_Dipole_Debye 4.1404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.648

PM7_LUMO_Energy_ev -3.644

PM7_COSMO_Area_square_ang 205.97

PM7_COSMO_Volue_cubic_ang 220.99

PM7_Electron_Affinity_ev 3.644

PM7_Ionization_Energy_ev 14.648

PM7_Energy_Gap_ev 11.004

PM7_Global_Hardness_ev 5.502

PM7_Global_Softness_ev 0.1817520901490367

PM7_Chemical_Potential_ev -9.146

PM7_Electronigativity_ev 9.146

PM7_Back_Donation_Energy_ev -1.3755

PM7_Electrophilicity_ev 7.60171901126863

OPENEYE_Name 1-cyclohexylpyrrolidin-1-ium

SMILES C1CCC(CC1)[NH+]2CCCC2

Canonical_SMILES C1CCC(CC1)[NH+]1CCCC1

InChI 1/C10H19N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h10H,1-9H2/p+1/fC10H20N/h11H/q+1

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:31nCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/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;s11;/rC:-.7436,4.8497,0;.1409,4.383,0;-1.5931,4.3221,0;;1.0015,0,0;.1761,3.3784,0;-1.5578,3.3175,0;-.3065,.9518,0;1.3133,.9518,0;-.673,2.8406,0;.5008,1.5426,0;-1.0778,5.2216,0;-.4362,5.2441,0;.2944,4.8588,0;.6361,4.314,0;-2.0822,4.2185,0;-1.7796,4.786,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;.665,3.4834,0;.3654,2.9156,0;-1.7141,2.8426,0;-2.0528,3.388,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.9815,2.4471,0;.835,1.9145,0;

Duplicates ChEBI39032_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39032_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39032_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39032_p7.sdf

Formula	C₁₀H₂₀N
MW	154.27
InChIKey	ULBBXWVIXXPSOD-LCPJVMAONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	1
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	2.9
logP	2.567
PSA	4.44
MR	53.7297
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.38831
PM7_Total_Energy_ev	-1678.88162
PM7_Electronic_Energy_ev	-10988.51275
PM7_Dipole_Debye	4.1404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.648
PM7_LUMO_Energy_ev	-3.644
PM7_COSMO_Area_square_ang	205.97
PM7_COSMO_Volue_cubic_ang	220.99
PM7_Electron_Affinity_ev	3.644
PM7_Ionization_Energy_ev	14.648
PM7_Energy_Gap_ev	11.004
PM7_Global_Hardness_ev	5.502
PM7_Global_Softness_ev	0.1817520901490367
PM7_Chemical_Potential_ev	-9.146
PM7_Electronigativity_ev	9.146
PM7_Back_Donation_Energy_ev	-1.3755
PM7_Electrophilicity_ev	7.60171901126863
OPENEYE_Name	1-cyclohexylpyrrolidin-1-ium
SMILES	C1CCC(CC1)[NH+]2CCCC2
Canonical_SMILES	C1CCC(CC1)[NH+]1CCCC1
InChI	1/C10H19N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h10H,1-9H2/p+1/fC10H20N/h11H/q+1
InChI_3D	1S/C10H19N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h10H,1-9H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:31nCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/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;s11;/rC:-.7436,4.8497,0;.1409,4.383,0;-1.5931,4.3221,0;;1.0015,0,0;.1761,3.3784,0;-1.5578,3.3175,0;-.3065,.9518,0;1.3133,.9518,0;-.673,2.8406,0;.5008,1.5426,0;-1.0778,5.2216,0;-.4362,5.2441,0;.2944,4.8588,0;.6361,4.314,0;-2.0822,4.2185,0;-1.7796,4.786,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;.665,3.4834,0;.3654,2.9156,0;-1.7141,2.8426,0;-2.0528,3.388,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.9815,2.4471,0;.835,1.9145,0;
Duplicates	ChEBI39032_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39032_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39032_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39032_p7.sdf