CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104214_s0_p7 (4361)

Formula C₂₆H₃₂NO₂

MW 390.54

InChIKey UZJBAYZSEYRCAU-NWAOVCPDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.41

logP 3.5708

PSA 53.91

MR 119.738

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.03418

PM7_Total_Energy_ev -4394.77582

PM7_Electronic_Energy_ev -43407.78738

PM7_Dipole_Debye 7.22157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.558

PM7_LUMO_Energy_ev -3.583

PM7_COSMO_Area_square_ang 378.41

PM7_COSMO_Volue_cubic_ang 517.34

PM7_Electron_Affinity_ev 3.583

PM7_Ionization_Energy_ev 12.558

PM7_Energy_Gap_ev 8.975

PM7_Global_Hardness_ev 4.4875

PM7_Global_Softness_ev 0.22284122562674094

PM7_Chemical_Potential_ev -8.0705

PM7_Electronigativity_ev 8.0705

PM7_Back_Donation_Energy_ev -1.121875

PM7_Electrophilicity_ev 7.257155459610028

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

SMILES C(#CC[NH2+]Cc1ccccc1)CCC(=O)C(c2ccccc2)(C3CCCCC3)O

Canonical_SMILES O=C([C@](c1ccccc1)(C1CCCCC1)O)CCC#CC[NH2+]Cc1ccccc1

InChI 1/C26H31NO2/c28-25(19-11-4-12-20-27-21-22-13-5-1-6-14-22)26(29,23-15-7-2-8-16-23)24-17-9-3-10-18-24/h1-2,5-8,13-16,24,27,29H,3,9-11,17-21H2/p+1/fC26H32NO2/h27H/q+1

InChI_3D 1S/C26H31NO2/c28-25(19-11-4-12-20-27-21-22-13-5-1-6-14-22)26(29,23-15-7-2-8-16-23)24-17-9-3-10-18-24/h1-2,5-8,13-16,24,27,29H,3,9-11,17-21H2/p+1/t26-/m0/s1

AuxInfo 1/1/N:3,4,16,1,5,6,7,8,17,18,22,2,9,10,11,12,19,20,25,23,24,13,14,21,15,26,27,28,29/E:(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;d8;d9s10;d11s12;;;s16;s16;s17;s18;s19s20;s1;s2;s13;s15s22;s14s15s21;s23s24;d15;s26;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s29;s27;/rC:0,7.0104,0;0,6.0104,0;;1.0142,13.767,0;-.8675,.4975,0;.8675,.4975,0;1.5167,12.9024,0;.0141,13.7699,0;-.8675,1.5027,0;.8675,1.5027,0;1.0141,12.0319,0;-.4885,12.8994,0;0,2.0104,0;.009,12.0259,0;0,10.0104,0;-3.6315,8.311,0;-3.4588,9.296,0;-2.8686,7.6644,0;-2.5135,9.6379,0;-1.9234,8.0064,0;-1.741,8.9949,0;0,8.0104,0;0,5.0104,0;0,3.0104,0;0,9.0104,0;-.866,10.5104,0;0,4.0104,0;.866,10.5104,0;-1.7321,11.0104,0;0,-.5,0;1.2642,14.2,0;-1.3001,.2469,0;1.3001,.2469,0;2.0167,12.9031,0;-.2352,14.2033,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2654,11.5996,0;-.9885,12.9009,0;-3.8828,7.8787,0;-4.1012,8.4825,0;-3.9588,9.296,0;-3.5451,9.7885,0;-2.6199,7.2307,0;-3.2529,7.3445,0;-2.7635,10.0709,0;-2.1312,9.9601,0;-1.4234,8.0034,0;-1.8385,7.5136,0;-1.2719,8.822,0;-.5,8.0104,0;.5,8.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,3.0104,0;.5,3.0104,0;.5,9.0104,0;-.5,9.0104,0;.5,4.0104,0;-1.7321,11.5104,0;-.5,4.0104,0;

Duplicates CHEMBL104214_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104214_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104214_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104214_s0_p7.sdf

Formula	C₂₆H₃₂NO₂
MW	390.54
InChIKey	UZJBAYZSEYRCAU-NWAOVCPDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.41
logP	3.5708
PSA	53.91
MR	119.738
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.03418
PM7_Total_Energy_ev	-4394.77582
PM7_Electronic_Energy_ev	-43407.78738
PM7_Dipole_Debye	7.22157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.558
PM7_LUMO_Energy_ev	-3.583
PM7_COSMO_Area_square_ang	378.41
PM7_COSMO_Volue_cubic_ang	517.34
PM7_Electron_Affinity_ev	3.583
PM7_Ionization_Energy_ev	12.558
PM7_Energy_Gap_ev	8.975
PM7_Global_Hardness_ev	4.4875
PM7_Global_Softness_ev	0.22284122562674094
PM7_Chemical_Potential_ev	-8.0705
PM7_Electronigativity_ev	8.0705
PM7_Back_Donation_Energy_ev	-1.121875
PM7_Electrophilicity_ev	7.257155459610028
OPENEYE_Name	benzyl-[(7~{R})-7-cyclohexyl-7-hydroxy-6-oxo-7-phenyl-hept-2-ynyl]ammonium
SMILES	C(#CC[NH2+]Cc1ccccc1)CCC(=O)C(c2ccccc2)(C3CCCCC3)O
Canonical_SMILES	O=C([C@](c1ccccc1)(C1CCCCC1)O)CCC#CC[NH2+]Cc1ccccc1
InChI	1/C26H31NO2/c28-25(19-11-4-12-20-27-21-22-13-5-1-6-14-22)26(29,23-15-7-2-8-16-23)24-17-9-3-10-18-24/h1-2,5-8,13-16,24,27,29H,3,9-11,17-21H2/p+1/fC26H32NO2/h27H/q+1
InChI_3D	1S/C26H31NO2/c28-25(19-11-4-12-20-27-21-22-13-5-1-6-14-22)26(29,23-15-7-2-8-16-23)24-17-9-3-10-18-24/h1-2,5-8,13-16,24,27,29H,3,9-11,17-21H2/p+1/t26-/m0/s1
AuxInfo	1/1/N:3,4,16,1,5,6,7,8,17,18,22,2,9,10,11,12,19,20,25,23,24,13,14,21,15,26,27,28,29/E:(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;d8;d9s10;d11s12;;;s16;s16;s17;s18;s19s20;s1;s2;s13;s15s22;s14s15s21;s23s24;d15;s26;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s29;s27;/rC:0,7.0104,0;0,6.0104,0;;1.0142,13.767,0;-.8675,.4975,0;.8675,.4975,0;1.5167,12.9024,0;.0141,13.7699,0;-.8675,1.5027,0;.8675,1.5027,0;1.0141,12.0319,0;-.4885,12.8994,0;0,2.0104,0;.009,12.0259,0;0,10.0104,0;-3.6315,8.311,0;-3.4588,9.296,0;-2.8686,7.6644,0;-2.5135,9.6379,0;-1.9234,8.0064,0;-1.741,8.9949,0;0,8.0104,0;0,5.0104,0;0,3.0104,0;0,9.0104,0;-.866,10.5104,0;0,4.0104,0;.866,10.5104,0;-1.7321,11.0104,0;0,-.5,0;1.2642,14.2,0;-1.3001,.2469,0;1.3001,.2469,0;2.0167,12.9031,0;-.2352,14.2033,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2654,11.5996,0;-.9885,12.9009,0;-3.8828,7.8787,0;-4.1012,8.4825,0;-3.9588,9.296,0;-3.5451,9.7885,0;-2.6199,7.2307,0;-3.2529,7.3445,0;-2.7635,10.0709,0;-2.1312,9.9601,0;-1.4234,8.0034,0;-1.8385,7.5136,0;-1.2719,8.822,0;-.5,8.0104,0;.5,8.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,3.0104,0;.5,3.0104,0;.5,9.0104,0;-.5,9.0104,0;.5,4.0104,0;-1.7321,11.5104,0;-.5,4.0104,0;
Duplicates	CHEMBL104214_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104214_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104214_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104214_s0_p7.sdf