CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106113_s0_p7 (6415)

Formula C₂₆H₄₀NO₂

MW 398.61

InChIKey KRXAPJACJRXRGS-WOPJCILQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 70

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.38

logP 3.9022

PSA 41.74

MR 124.188

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.47753

PM7_Total_Energy_ev -4503.84573

PM7_Electronic_Energy_ev -44495.01344

PM7_Dipole_Debye 14.91721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.714

PM7_LUMO_Energy_ev -3.449

PM7_COSMO_Area_square_ang 437.64

PM7_COSMO_Volue_cubic_ang 554.4

PM7_Electron_Affinity_ev 3.449

PM7_Ionization_Energy_ev 11.714

PM7_Energy_Gap_ev 8.265

PM7_Global_Hardness_ev 4.1325

PM7_Global_Softness_ev 0.24198427102238354

PM7_Chemical_Potential_ev -7.5815

PM7_Electronigativity_ev 7.5815

PM7_Back_Donation_Energy_ev -1.033125

PM7_Electrophilicity_ev 6.954524168179068

OPENEYE_Name (~{S})-butyl-[(7~{R})-7-cyclohexyl-7-hydroxy-6-oxo-7-phenyl-hept-2-ynyl]-propyl-ammonium

SMILES C(#CC[NH+](CCC)CCCC)CCC(=O)C(c1ccccc1)(C2CCCCC2)O

Canonical_SMILES CCCC[N@@H+](CC#CCCC(=O)[C@](c1ccccc1)(C1CCCCC1)O)CCC

InChI 1/C26H39NO2/c1-3-5-21-27(20-4-2)22-14-8-13-19-25(28)26(29,23-15-9-6-10-16-23)24-17-11-7-12-18-24/h6,9-10,15-16,24,29H,3-5,7,11-13,17-22H2,1-2H3/p+1/fC26H40NO2/h27H/q+1

InChI_3D 1S/C26H39NO2/c1-3-5-21-27(20-4-2)22-14-8-13-19-25(28)26(29,23-15-9-6-10-16-23)24-17-11-7-12-18-24/h6,9-10,15-16,24,29H,3-5,7,11-13,17-22H2,1-2H3/p+1/t26-/m0/s1

AuxInfo 1/1/N:16,17,21,22,23,3,10,1,4,5,11,12,18,2,6,7,13,14,20,24,25,19,8,15,9,26,27,28,29/E:(9,10)(11,12)(15,16)(17,18)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s12;s13s14;;;s1;s2;s9s18;s16;s17;s21;s22;s23;s8s9s15;s19s24s25;d9;s26;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;s27;/rC:-2.5,1.1623,0;-3,.2963,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;1.2953,7.0479,0;1.6382,6.1085,0;.3113,7.2264,0;.9906,5.3398,0;-.3363,6.4576,0;0,5.5104,0;-7.4641,.5642,0;-1.4019,-2.9358,0;-2,2.0283,0;-3.5,-.5697,0;-1.5,2.8944,0;-6.5981,.0642,0;-2.2679,-2.4358,0;-5.7321,-.4358,0;-3.134,-1.9358,0;-4.866,-.9358,0;0,3.7604,0;-4,-1.4358,0;-1.5,4.6264,0;1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2968,7.5479,0;1.7878,7.1342,0;2.0712,6.3585,0;1.9592,5.7252,0;-.121,7.4776,0;.4841,7.6955,0;1.4236,5.0898,0;.8205,4.8696,0;-.7708,6.2102,0;-.6562,6.8419,0;-.4927,5.4255,0;-7.7141,.1312,0;-7.2141,.9973,0;-7.8971,.8142,0;-1.1519,-2.5027,0;-1.6519,-3.3688,0;-.9689,-3.1858,0;-1.567,1.7783,0;-2.433,2.2783,0;-3.067,-.8197,0;-3.933,-.3197,0;-1.933,3.1444,0;-1.067,2.6444,0;-6.3481,.4973,0;-6.8481,-.3688,0;-2.5179,-2.8688,0;-2.0179,-2.0027,0;-5.4821,-.0027,0;-5.9821,-.8688,0;-3.384,-2.3688,0;-2.884,-1.5027,0;-4.616,-.5027,0;-5.116,-1.3688,0;1.25,3.3274,0;-4.25,-1.8688,0;

Duplicates CHEMBL106113_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106113_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106113_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106113_s0_p7.sdf

Formula	C₂₆H₄₀NO₂
MW	398.61
InChIKey	KRXAPJACJRXRGS-WOPJCILQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	70
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.38
logP	3.9022
PSA	41.74
MR	124.188
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.47753
PM7_Total_Energy_ev	-4503.84573
PM7_Electronic_Energy_ev	-44495.01344
PM7_Dipole_Debye	14.91721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.714
PM7_LUMO_Energy_ev	-3.449
PM7_COSMO_Area_square_ang	437.64
PM7_COSMO_Volue_cubic_ang	554.4
PM7_Electron_Affinity_ev	3.449
PM7_Ionization_Energy_ev	11.714
PM7_Energy_Gap_ev	8.265
PM7_Global_Hardness_ev	4.1325
PM7_Global_Softness_ev	0.24198427102238354
PM7_Chemical_Potential_ev	-7.5815
PM7_Electronigativity_ev	7.5815
PM7_Back_Donation_Energy_ev	-1.033125
PM7_Electrophilicity_ev	6.954524168179068
OPENEYE_Name	(~{S})-butyl-[(7~{R})-7-cyclohexyl-7-hydroxy-6-oxo-7-phenyl-hept-2-ynyl]-propyl-ammonium
SMILES	C(#CC[NH+](CCC)CCCC)CCC(=O)C(c1ccccc1)(C2CCCCC2)O
Canonical_SMILES	CCCC[N@@H+](CC#CCCC(=O)[C@](c1ccccc1)(C1CCCCC1)O)CCC
InChI	1/C26H39NO2/c1-3-5-21-27(20-4-2)22-14-8-13-19-25(28)26(29,23-15-9-6-10-16-23)24-17-11-7-12-18-24/h6,9-10,15-16,24,29H,3-5,7,11-13,17-22H2,1-2H3/p+1/fC26H40NO2/h27H/q+1
InChI_3D	1S/C26H39NO2/c1-3-5-21-27(20-4-2)22-14-8-13-19-25(28)26(29,23-15-9-6-10-16-23)24-17-11-7-12-18-24/h6,9-10,15-16,24,29H,3-5,7,11-13,17-22H2,1-2H3/p+1/t26-/m0/s1
AuxInfo	1/1/N:16,17,21,22,23,3,10,1,4,5,11,12,18,2,6,7,13,14,20,24,25,19,8,15,9,26,27,28,29/E:(9,10)(11,12)(15,16)(17,18)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s12;s13s14;;;s1;s2;s9s18;s16;s17;s21;s22;s23;s8s9s15;s19s24s25;d9;s26;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;s27;/rC:-2.5,1.1623,0;-3,.2963,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;1.2953,7.0479,0;1.6382,6.1085,0;.3113,7.2264,0;.9906,5.3398,0;-.3363,6.4576,0;0,5.5104,0;-7.4641,.5642,0;-1.4019,-2.9358,0;-2,2.0283,0;-3.5,-.5697,0;-1.5,2.8944,0;-6.5981,.0642,0;-2.2679,-2.4358,0;-5.7321,-.4358,0;-3.134,-1.9358,0;-4.866,-.9358,0;0,3.7604,0;-4,-1.4358,0;-1.5,4.6264,0;1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2968,7.5479,0;1.7878,7.1342,0;2.0712,6.3585,0;1.9592,5.7252,0;-.121,7.4776,0;.4841,7.6955,0;1.4236,5.0898,0;.8205,4.8696,0;-.7708,6.2102,0;-.6562,6.8419,0;-.4927,5.4255,0;-7.7141,.1312,0;-7.2141,.9973,0;-7.8971,.8142,0;-1.1519,-2.5027,0;-1.6519,-3.3688,0;-.9689,-3.1858,0;-1.567,1.7783,0;-2.433,2.2783,0;-3.067,-.8197,0;-3.933,-.3197,0;-1.933,3.1444,0;-1.067,2.6444,0;-6.3481,.4973,0;-6.8481,-.3688,0;-2.5179,-2.8688,0;-2.0179,-2.0027,0;-5.4821,-.0027,0;-5.9821,-.8688,0;-3.384,-2.3688,0;-2.884,-1.5027,0;-4.616,-.5027,0;-5.116,-1.3688,0;1.25,3.3274,0;-4.25,-1.8688,0;
Duplicates	CHEMBL106113_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106113_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106113_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106113_s0_p7.sdf