CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189236_p7 (103487)

Formula C₁₅H₃₀NO₂

MW 256.41

InChIKey GCCBITPXNLHRFH-WHBLUHECNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.59

logP 2.1131

PSA 22.9

MR 76.3147

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.52465

PM7_Total_Energy_ev -3018.69363

PM7_Electronic_Energy_ev -24189.6407

PM7_Dipole_Debye 9.24981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.509

PM7_LUMO_Energy_ev -3.742

PM7_COSMO_Area_square_ang 304.76

PM7_COSMO_Volue_cubic_ang 355.03

PM7_Electron_Affinity_ev 3.742

PM7_Ionization_Energy_ev 13.509

PM7_Energy_Gap_ev 9.767

PM7_Global_Hardness_ev 4.8835

PM7_Global_Softness_ev 0.2047711682195147

PM7_Chemical_Potential_ev -8.6255

PM7_Electronigativity_ev 8.6255

PM7_Back_Donation_Energy_ev -1.220875

PM7_Electrophilicity_ev 7.61741069417426

OPENEYE_Name bis(cyclohexoxy)methyl-dimethyl-ammonium

SMILES C1CCC(CC1)OC([NH+](C)C)OC2CCCCC2

Canonical_SMILES C[NH+](C(OC1CCCCC1)OC1CCCCC1)C

InChI 1/C15H29NO2/c1-16(2)15(17-13-9-5-3-6-10-13)18-14-11-7-4-8-12-14/h13-15H,3-12H2,1-2H3/p+1/fC15H30NO2/h16H/q+1

InChI_3D 1S/C15H29NO2/c1-16(2)15(17-13-9-5-3-6-10-13)18-14-11-7-4-8-12-14/h13-15H,3-12H2,1-2H3/p+1

AuxInfo 1/1/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,16,17,18/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(17,18)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s7s8;s9s10;;;;s13s14s15;s11s15;s12s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;.6726,7.8666,0;-.8675,.4975,0;.8675,.4975,0;-.2667,7.5236,0;1.4431,7.229,0;-.8675,1.5027,0;.8675,1.5027,0;-.4374,6.533,0;1.2724,6.2384,0;0,2.0104,0;.3313,5.8853,0;-3.1809,4.234,0;-3.3014,2.825,0;-1.7718,4.1135,0;-2.5366,3.4692,0;-1.1275,3.3488,0;-1.007,4.7578,0;.321,-.3833,0;-.321,-.3833,0;1.0541,8.1898,0;.4214,8.2988,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.3545,8.0158,0;-.7667,7.5221,0;1.9138,7.0603,0;1.6905,7.6635,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.9076,6.703,0;-.6874,6.0999,0;1.3631,5.7467,0;1.7724,6.2414,0;.3221,2.3928,0;.5839,5.4538,0;-3.5633,3.9119,0;-2.7985,4.5562,0;-3.503,4.6164,0;-3.6235,3.2073,0;-2.9792,2.4426,0;-3.6838,2.5028,0;-2.094,4.4959,0;-2.2144,3.0869,0;

Duplicates ChEBI189236_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189236_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189236_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189236_p7.sdf

Formula	C₁₅H₃₀NO₂
MW	256.41
InChIKey	GCCBITPXNLHRFH-WHBLUHECNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.59
logP	2.1131
PSA	22.9
MR	76.3147
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.52465
PM7_Total_Energy_ev	-3018.69363
PM7_Electronic_Energy_ev	-24189.6407
PM7_Dipole_Debye	9.24981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.509
PM7_LUMO_Energy_ev	-3.742
PM7_COSMO_Area_square_ang	304.76
PM7_COSMO_Volue_cubic_ang	355.03
PM7_Electron_Affinity_ev	3.742
PM7_Ionization_Energy_ev	13.509
PM7_Energy_Gap_ev	9.767
PM7_Global_Hardness_ev	4.8835
PM7_Global_Softness_ev	0.2047711682195147
PM7_Chemical_Potential_ev	-8.6255
PM7_Electronigativity_ev	8.6255
PM7_Back_Donation_Energy_ev	-1.220875
PM7_Electrophilicity_ev	7.61741069417426
OPENEYE_Name	bis(cyclohexoxy)methyl-dimethyl-ammonium
SMILES	C1CCC(CC1)OC([NH+](C)C)OC2CCCCC2
Canonical_SMILES	C[NH+](C(OC1CCCCC1)OC1CCCCC1)C
InChI	1/C15H29NO2/c1-16(2)15(17-13-9-5-3-6-10-13)18-14-11-7-4-8-12-14/h13-15H,3-12H2,1-2H3/p+1/fC15H30NO2/h16H/q+1
InChI_3D	1S/C15H29NO2/c1-16(2)15(17-13-9-5-3-6-10-13)18-14-11-7-4-8-12-14/h13-15H,3-12H2,1-2H3/p+1
AuxInfo	1/1/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,16,17,18/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(17,18)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s7s8;s9s10;;;;s13s14s15;s11s15;s12s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;.6726,7.8666,0;-.8675,.4975,0;.8675,.4975,0;-.2667,7.5236,0;1.4431,7.229,0;-.8675,1.5027,0;.8675,1.5027,0;-.4374,6.533,0;1.2724,6.2384,0;0,2.0104,0;.3313,5.8853,0;-3.1809,4.234,0;-3.3014,2.825,0;-1.7718,4.1135,0;-2.5366,3.4692,0;-1.1275,3.3488,0;-1.007,4.7578,0;.321,-.3833,0;-.321,-.3833,0;1.0541,8.1898,0;.4214,8.2988,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.3545,8.0158,0;-.7667,7.5221,0;1.9138,7.0603,0;1.6905,7.6635,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.9076,6.703,0;-.6874,6.0999,0;1.3631,5.7467,0;1.7724,6.2414,0;.3221,2.3928,0;.5839,5.4538,0;-3.5633,3.9119,0;-2.7985,4.5562,0;-3.503,4.6164,0;-3.6235,3.2073,0;-2.9792,2.4426,0;-3.6838,2.5028,0;-2.094,4.4959,0;-2.2144,3.0869,0;
Duplicates	ChEBI189236_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189236_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189236_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189236_p7.sdf