CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105036_s0_p7 (5243)

Formula C₂₃H₃₆NO₂

MW 358.54

InChIKey NWHBPDKYUNQKRG-CJYSSCIXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.11

logP 2.5237

PSA 44.9

MR 110.728

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.82221

PM7_Total_Energy_ev -4081.06609

PM7_Electronic_Energy_ev -37513.5082

PM7_Dipole_Debye 18.60607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.535

PM7_LUMO_Energy_ev -3.672

PM7_COSMO_Area_square_ang 397.52

PM7_COSMO_Volue_cubic_ang 500.92

PM7_Electron_Affinity_ev 3.672

PM7_Ionization_Energy_ev 11.535

PM7_Energy_Gap_ev 7.863

PM7_Global_Hardness_ev 3.9315

PM7_Global_Softness_ev 0.2543558438255119

PM7_Chemical_Potential_ev -7.6035

PM7_Electronigativity_ev 7.6035

PM7_Back_Donation_Energy_ev -0.982875

PM7_Electrophilicity_ev 7.352564193056086

OPENEYE_Name [(6~{S},7~{R})-7-cyclohexyl-6,7-dihydroxy-7-phenyl-hept-2-ynyl]-diethyl-ammonium

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

Canonical_SMILES CC[NH+](CC#CCC[C@@H]([C@](c1ccccc1)(C1CCCCC1)O)O)CC

InChI 1/C23H35NO2/c1-3-24(4-2)19-13-7-12-18-22(25)23(26,20-14-8-5-9-15-20)21-16-10-6-11-17-21/h5,8-9,14-15,21-22,25-26H,3-4,6,10-12,16-19H2,1-2H3/p+1/fC23H36NO2/h24H/q+1

InChI_3D 1S/C23H35NO2/c1-3-24(4-2)19-13-7-12-18-22(25)23(26,20-14-8-5-9-15-20)21-16-10-6-11-17-21/h5,8-9,14-15,21-22,25-26H,3-4,6,10-12,16-19H2,1-2H3/p+1/t22-,23-/m0/s1

AuxInfo 1/1/N:15,16,20,21,3,9,1,4,5,10,11,17,2,6,7,12,13,19,18,8,14,22,23,24,25,26/E:(1,2)(3,4)(8,9)(10,11)(14,15)(16,17)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;s9;s9;s10;s11;s12s13;;;s1;s2;s17;s15;s16;s19;s8s14s22;s18s20s21;s22;s23;s3;s4;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;s24;/rC:4,3.7604,0;5,3.7604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.2875,5.0557,0;-2.3481,5.3986,0;-3.466,4.0717,0;-1.5794,4.751,0;-2.6972,3.4241,0;-1.75,3.7604,0;7,5.7604,0;7,1.7604,0;3,3.7604,0;6,3.7604,0;2,3.7604,0;7,4.7604,0;7,2.7604,0;1,3.7604,0;0,3.7604,0;7,3.7604,0;1,4.7604,0;0,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7875,5.0572,0;-3.3738,5.5482,0;-2.5981,5.8316,0;-1.9648,5.7196,0;-3.7172,3.6394,0;-3.9351,4.2445,0;-1.3294,5.184,0;-1.1092,4.5809,0;-2.4498,2.9896,0;-3.0815,3.1042,0;-1.6651,3.2677,0;6.5,5.7604,0;7.5,5.7604,0;7,6.2604,0;7.5,1.7604,0;6.5,1.7604,0;7,1.2604,0;3,3.2604,0;3,4.2604,0;6,4.2604,0;6,3.2604,0;2,4.2604,0;2,3.2604,0;7.5,4.7604,0;6.5,4.7604,0;6.5,2.7604,0;7.5,2.7604,0;1,3.2604,0;1.433,5.0104,0;.433,5.0104,0;7.5,3.7604,0;

Duplicates CHEMBL105036_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105036_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105036_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105036_s0_p7.sdf

Formula	C₂₃H₃₆NO₂
MW	358.54
InChIKey	NWHBPDKYUNQKRG-CJYSSCIXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.11
logP	2.5237
PSA	44.9
MR	110.728
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.82221
PM7_Total_Energy_ev	-4081.06609
PM7_Electronic_Energy_ev	-37513.5082
PM7_Dipole_Debye	18.60607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.535
PM7_LUMO_Energy_ev	-3.672
PM7_COSMO_Area_square_ang	397.52
PM7_COSMO_Volue_cubic_ang	500.92
PM7_Electron_Affinity_ev	3.672
PM7_Ionization_Energy_ev	11.535
PM7_Energy_Gap_ev	7.863
PM7_Global_Hardness_ev	3.9315
PM7_Global_Softness_ev	0.2543558438255119
PM7_Chemical_Potential_ev	-7.6035
PM7_Electronigativity_ev	7.6035
PM7_Back_Donation_Energy_ev	-0.982875
PM7_Electrophilicity_ev	7.352564193056086
OPENEYE_Name	[(6~{S},7~{R})-7-cyclohexyl-6,7-dihydroxy-7-phenyl-hept-2-ynyl]-diethyl-ammonium
SMILES	C(#CC[NH+](CC)CC)CCC(C(c1ccccc1)(C2CCCCC2)O)O
Canonical_SMILES	CC[NH+](CC#CCC[C@@H]([C@](c1ccccc1)(C1CCCCC1)O)O)CC
InChI	1/C23H35NO2/c1-3-24(4-2)19-13-7-12-18-22(25)23(26,20-14-8-5-9-15-20)21-16-10-6-11-17-21/h5,8-9,14-15,21-22,25-26H,3-4,6,10-12,16-19H2,1-2H3/p+1/fC23H36NO2/h24H/q+1
InChI_3D	1S/C23H35NO2/c1-3-24(4-2)19-13-7-12-18-22(25)23(26,20-14-8-5-9-15-20)21-16-10-6-11-17-21/h5,8-9,14-15,21-22,25-26H,3-4,6,10-12,16-19H2,1-2H3/p+1/t22-,23-/m0/s1
AuxInfo	1/1/N:15,16,20,21,3,9,1,4,5,10,11,17,2,6,7,12,13,19,18,8,14,22,23,24,25,26/E:(1,2)(3,4)(8,9)(10,11)(14,15)(16,17)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;s9;s9;s10;s11;s12s13;;;s1;s2;s17;s15;s16;s19;s8s14s22;s18s20s21;s22;s23;s3;s4;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;s24;/rC:4,3.7604,0;5,3.7604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.2875,5.0557,0;-2.3481,5.3986,0;-3.466,4.0717,0;-1.5794,4.751,0;-2.6972,3.4241,0;-1.75,3.7604,0;7,5.7604,0;7,1.7604,0;3,3.7604,0;6,3.7604,0;2,3.7604,0;7,4.7604,0;7,2.7604,0;1,3.7604,0;0,3.7604,0;7,3.7604,0;1,4.7604,0;0,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7875,5.0572,0;-3.3738,5.5482,0;-2.5981,5.8316,0;-1.9648,5.7196,0;-3.7172,3.6394,0;-3.9351,4.2445,0;-1.3294,5.184,0;-1.1092,4.5809,0;-2.4498,2.9896,0;-3.0815,3.1042,0;-1.6651,3.2677,0;6.5,5.7604,0;7.5,5.7604,0;7,6.2604,0;7.5,1.7604,0;6.5,1.7604,0;7,1.2604,0;3,3.2604,0;3,4.2604,0;6,4.2604,0;6,3.2604,0;2,4.2604,0;2,3.2604,0;7.5,4.7604,0;6.5,4.7604,0;6.5,2.7604,0;7.5,2.7604,0;1,3.2604,0;1.433,5.0104,0;.433,5.0104,0;7.5,3.7604,0;
Duplicates	CHEMBL105036_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105036_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105036_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105036_s0_p7.sdf