CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34694_p7 (11175)

Formula C₁₂H₂₄N

MW 182.33

InChIKey XBPCUCUWBYBCDP-HIJCHFBQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

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 4.13

logP 2.2152

PSA 16.61

MR 59.6294

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.72199

PM7_Total_Energy_ev -1979.15518

PM7_Electronic_Energy_ev -13987.51067

PM7_Dipole_Debye 2.73522

PM7_Point_Group C2

PM7_HOMO_Energy_ev -14.647

PM7_LUMO_Energy_ev -3.395

PM7_COSMO_Area_square_ang 237

PM7_COSMO_Volue_cubic_ang 260.31

PM7_Electron_Affinity_ev 3.395

PM7_Ionization_Energy_ev 14.647

PM7_Energy_Gap_ev 11.252

PM7_Global_Hardness_ev 5.626

PM7_Global_Softness_ev 0.17774617845716317

PM7_Chemical_Potential_ev -9.021

PM7_Electronigativity_ev 9.021

PM7_Back_Donation_Energy_ev -1.4065

PM7_Electrophilicity_ev 7.2323534482758625

OPENEYE_Name dicyclohexylammonium

SMILES C1CCC(CC1)[NH2+]C2CCCCC2

Canonical_SMILES C1CCC(CC1)[NH2+]C1CCCCC1

InChI 1/C12H23N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-13H,1-10H2/p+1/fC12H24N/h13H/q+1

InChI_3D 1S/C12H23N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-13H,1-10H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/F:m/E:m/rA:37nCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s7s8;s9s10;s11s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;/rC:;-2.255,6.6975,0;-.8675,.4975,0;.8675,.4975,0;-1.3875,6.2,0;-3.1225,6.2,0;-.8675,1.5027,0;.8675,1.5027,0;-1.3875,5.1948,0;-3.1225,5.1948,0;0,2.0104,0;-2.255,4.6871,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-2.576,7.0809,0;-1.934,7.0809,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.2174,6.6702,0;-.895,6.1137,0;-3.615,6.1137,0;-3.2926,6.6702,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.8953,5.2826,0;-1.2147,4.7257,0;-3.2954,4.7257,0;-3.6148,5.2826,0;.3221,2.3928,0;-2.5772,4.3047,0;-1.5099,3.0266,0;-.7451,3.6709,0;

Duplicates ChEBI34694_p7;ChEBI61113_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34694_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34694_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34694_p7.sdf

Formula	C₁₂H₂₄N
MW	182.33
InChIKey	XBPCUCUWBYBCDP-HIJCHFBQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
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	4.13
logP	2.2152
PSA	16.61
MR	59.6294
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.72199
PM7_Total_Energy_ev	-1979.15518
PM7_Electronic_Energy_ev	-13987.51067
PM7_Dipole_Debye	2.73522
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-14.647
PM7_LUMO_Energy_ev	-3.395
PM7_COSMO_Area_square_ang	237
PM7_COSMO_Volue_cubic_ang	260.31
PM7_Electron_Affinity_ev	3.395
PM7_Ionization_Energy_ev	14.647
PM7_Energy_Gap_ev	11.252
PM7_Global_Hardness_ev	5.626
PM7_Global_Softness_ev	0.17774617845716317
PM7_Chemical_Potential_ev	-9.021
PM7_Electronigativity_ev	9.021
PM7_Back_Donation_Energy_ev	-1.4065
PM7_Electrophilicity_ev	7.2323534482758625
OPENEYE_Name	dicyclohexylammonium
SMILES	C1CCC(CC1)[NH2+]C2CCCCC2
Canonical_SMILES	C1CCC(CC1)[NH2+]C1CCCCC1
InChI	1/C12H23N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-13H,1-10H2/p+1/fC12H24N/h13H/q+1
InChI_3D	1S/C12H23N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-13H,1-10H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/F:m/E:m/rA:37nCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s7s8;s9s10;s11s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;/rC:;-2.255,6.6975,0;-.8675,.4975,0;.8675,.4975,0;-1.3875,6.2,0;-3.1225,6.2,0;-.8675,1.5027,0;.8675,1.5027,0;-1.3875,5.1948,0;-3.1225,5.1948,0;0,2.0104,0;-2.255,4.6871,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-2.576,7.0809,0;-1.934,7.0809,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.2174,6.6702,0;-.895,6.1137,0;-3.615,6.1137,0;-3.2926,6.6702,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.8953,5.2826,0;-1.2147,4.7257,0;-3.2954,4.7257,0;-3.6148,5.2826,0;.3221,2.3928,0;-2.5772,4.3047,0;-1.5099,3.0266,0;-.7451,3.6709,0;
Duplicates	ChEBI34694_p7;ChEBI61113_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34694_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34694_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34694_p7.sdf