CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105542_s0_p7 (5747)

Formula C₂₇H₄₂NO₂

MW 412.63

InChIKey COTGZPSOROBFKK-JFZKPNAGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 73

Rotat_Bonds 14

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 6.88

logP 4.2923

PSA 41.74

MR 128.995

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.24432

PM7_Total_Energy_ev -4653.81246

PM7_Electronic_Energy_ev -46616.8004

PM7_Dipole_Debye 13.73228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.708

PM7_LUMO_Energy_ev -3.429

PM7_COSMO_Area_square_ang 457.8

PM7_COSMO_Volue_cubic_ang 575.77

PM7_Electron_Affinity_ev 3.429

PM7_Ionization_Energy_ev 11.708

PM7_Energy_Gap_ev 8.279

PM7_Global_Hardness_ev 4.1395

PM7_Global_Softness_ev 0.24157506945283247

PM7_Chemical_Potential_ev -7.5685

PM7_Electronigativity_ev 7.5685

PM7_Back_Donation_Energy_ev -1.034875

PM7_Electrophilicity_ev 6.918974785602126

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

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

Canonical_SMILES CCCC[NH+](CC#CCCC(=O)[C@](c1ccccc1)(C1CCCCC1)O)CCCC

InChI 1/C27H41NO2/c1-3-5-21-28(22-6-4-2)23-15-9-14-20-26(29)27(30,24-16-10-7-11-17-24)25-18-12-8-13-19-25/h7,10-11,16-17,25,30H,3-6,8,12-14,18-23H2,1-2H3/p+1/fC27H42NO2/h28H/q+1

InChI_3D 1S/C27H41NO2/c1-3-5-21-28(22-6-4-2)23-15-9-14-20-26(29)27(30,24-16-10-7-11-17-24)25-18-12-8-13-19-25/h7,10-11,16-17,25,30H,3-6,8,12-14,18-23H2,1-2H3/p+1/t27-/m0/s1

AuxInfo 1/1/N:16,17,21,22,23,24,3,10,1,4,5,11,12,18,2,6,7,13,14,20,25,26,19,8,15,9,27,28,29,30/E:(1,2)(3,4)(5,6)(10,11)(12,13)(16,17)(18,19)(21,22)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s12;s13s14;;;s1;s2;s9s18;s16;s17;s21;s22;s23;s24;s8s9s15;s19s25s26;d9;s27;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;s26;s26;s30;s28;/rC:-2.5,.4123,0;-3,-.4537,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.0104,0;1.2953,6.2979,0;1.6382,5.3585,0;.3113,6.4764,0;.9906,4.5898,0;-.3363,5.7076,0;0,4.7604,0;-.5359,-4.1858,0;-6,-5.6499,0;-2,1.2783,0;-3.5,-1.3197,0;-1.5,2.1444,0;-1.4019,-3.6858,0;-5.5,-4.7838,0;-2.2679,-3.1858,0;-5,-3.9178,0;-3.134,-2.6858,0;-4.5,-3.0518,0;0,3.0104,0;-4,-2.1858,0;-1.5,3.8764,0;1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2968,6.7979,0;1.7878,6.3842,0;2.0712,5.6085,0;1.9592,4.9752,0;-.121,6.7276,0;.4841,6.9455,0;1.4236,4.3398,0;.8205,4.1196,0;-.7708,5.4602,0;-.6562,6.0919,0;-.4927,4.6755,0;-.2859,-3.7527,0;-.7859,-4.6188,0;-.1029,-4.4358,0;-5.567,-5.8999,0;-6.433,-5.3999,0;-6.25,-6.0829,0;-1.567,1.0283,0;-2.433,1.5283,0;-3.067,-1.5697,0;-3.933,-1.0697,0;-1.933,2.3944,0;-1.067,1.8944,0;-1.6519,-4.1188,0;-1.1519,-3.2527,0;-5.933,-4.5338,0;-5.067,-5.0338,0;-2.5179,-3.6188,0;-2.0179,-2.7527,0;-5.433,-3.6678,0;-4.567,-4.1678,0;-3.384,-3.1188,0;-2.884,-2.2527,0;-4.933,-2.8018,0;-4.067,-3.3018,0;1.25,2.5774,0;-4.433,-1.9358,0;

Duplicates CHEMBL105542_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105542_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105542_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105542_s0_p7.sdf

Formula	C₂₇H₄₂NO₂
MW	412.63
InChIKey	COTGZPSOROBFKK-JFZKPNAGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	73
Rotat_Bonds	14
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	6.88
logP	4.2923
PSA	41.74
MR	128.995
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.24432
PM7_Total_Energy_ev	-4653.81246
PM7_Electronic_Energy_ev	-46616.8004
PM7_Dipole_Debye	13.73228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.708
PM7_LUMO_Energy_ev	-3.429
PM7_COSMO_Area_square_ang	457.8
PM7_COSMO_Volue_cubic_ang	575.77
PM7_Electron_Affinity_ev	3.429
PM7_Ionization_Energy_ev	11.708
PM7_Energy_Gap_ev	8.279
PM7_Global_Hardness_ev	4.1395
PM7_Global_Softness_ev	0.24157506945283247
PM7_Chemical_Potential_ev	-7.5685
PM7_Electronigativity_ev	7.5685
PM7_Back_Donation_Energy_ev	-1.034875
PM7_Electrophilicity_ev	6.918974785602126
OPENEYE_Name	dibutyl-[(7~{R})-7-cyclohexyl-7-hydroxy-6-oxo-7-phenyl-hept-2-ynyl]ammonium
SMILES	C(#CC[NH+](CCCC)CCCC)CCC(=O)C(c1ccccc1)(C2CCCCC2)O
Canonical_SMILES	CCCC[NH+](CC#CCCC(=O)[C@](c1ccccc1)(C1CCCCC1)O)CCCC
InChI	1/C27H41NO2/c1-3-5-21-28(22-6-4-2)23-15-9-14-20-26(29)27(30,24-16-10-7-11-17-24)25-18-12-8-13-19-25/h7,10-11,16-17,25,30H,3-6,8,12-14,18-23H2,1-2H3/p+1/fC27H42NO2/h28H/q+1
InChI_3D	1S/C27H41NO2/c1-3-5-21-28(22-6-4-2)23-15-9-14-20-26(29)27(30,24-16-10-7-11-17-24)25-18-12-8-13-19-25/h7,10-11,16-17,25,30H,3-6,8,12-14,18-23H2,1-2H3/p+1/t27-/m0/s1
AuxInfo	1/1/N:16,17,21,22,23,24,3,10,1,4,5,11,12,18,2,6,7,13,14,20,25,26,19,8,15,9,27,28,29,30/E:(1,2)(3,4)(5,6)(10,11)(12,13)(16,17)(18,19)(21,22)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s12;s13s14;;;s1;s2;s9s18;s16;s17;s21;s22;s23;s24;s8s9s15;s19s25s26;d9;s27;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;s26;s26;s30;s28;/rC:-2.5,.4123,0;-3,-.4537,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.0104,0;1.2953,6.2979,0;1.6382,5.3585,0;.3113,6.4764,0;.9906,4.5898,0;-.3363,5.7076,0;0,4.7604,0;-.5359,-4.1858,0;-6,-5.6499,0;-2,1.2783,0;-3.5,-1.3197,0;-1.5,2.1444,0;-1.4019,-3.6858,0;-5.5,-4.7838,0;-2.2679,-3.1858,0;-5,-3.9178,0;-3.134,-2.6858,0;-4.5,-3.0518,0;0,3.0104,0;-4,-2.1858,0;-1.5,3.8764,0;1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2968,6.7979,0;1.7878,6.3842,0;2.0712,5.6085,0;1.9592,4.9752,0;-.121,6.7276,0;.4841,6.9455,0;1.4236,4.3398,0;.8205,4.1196,0;-.7708,5.4602,0;-.6562,6.0919,0;-.4927,4.6755,0;-.2859,-3.7527,0;-.7859,-4.6188,0;-.1029,-4.4358,0;-5.567,-5.8999,0;-6.433,-5.3999,0;-6.25,-6.0829,0;-1.567,1.0283,0;-2.433,1.5283,0;-3.067,-1.5697,0;-3.933,-1.0697,0;-1.933,2.3944,0;-1.067,1.8944,0;-1.6519,-4.1188,0;-1.1519,-3.2527,0;-5.933,-4.5338,0;-5.067,-5.0338,0;-2.5179,-3.6188,0;-2.0179,-2.7527,0;-5.433,-3.6678,0;-4.567,-4.1678,0;-3.384,-3.1188,0;-2.884,-2.2527,0;-4.933,-2.8018,0;-4.067,-3.3018,0;1.25,2.5774,0;-4.433,-1.9358,0;
Duplicates	CHEMBL105542_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105542_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105542_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105542_s0_p7.sdf