CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106333_s0_p7 (6659)

Formula C₂₀H₃₀NO₂

MW 316.46

InChIKey JYAAXKZKEVIAIV-LANFWFEENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 3

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 0

XLogP3 0

XLogP 3.82

logP 1.2109

PSA 44.9

MR 96.3073

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.21302

PM7_Total_Energy_ev -3630.80722

PM7_Electronic_Energy_ev -31450.24584

PM7_Dipole_Debye 14.49845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.598

PM7_LUMO_Energy_ev -3.772

PM7_COSMO_Area_square_ang 343.34

PM7_COSMO_Volue_cubic_ang 432.71

PM7_Electron_Affinity_ev 3.772

PM7_Ionization_Energy_ev 12.598

PM7_Energy_Gap_ev 8.826

PM7_Global_Hardness_ev 4.413

PM7_Global_Softness_ev 0.22660321776569228

PM7_Chemical_Potential_ev -8.185

PM7_Electronigativity_ev 8.185

PM7_Back_Donation_Energy_ev -1.10325

PM7_Electrophilicity_ev 7.590553478359393

OPENEYE_Name [(4~{S},5~{S})-5-cyclohexyl-5-hydroxy-4-(hydroxymethyl)-5-phenyl-pent-2-ynyl]-dimethyl-ammonium

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

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

InChI 1/C20H29NO2/c1-21(2)15-9-14-19(16-22)20(23,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3,5-6,10-11,18-19,22-23H,4,7-8,12-13,15-16H2,1-2H3/p+1/fC20H30NO2/h21H/q+1

InChI_3D 1S/C20H29NO2/c1-21(2)15-9-14-19(16-22)20(23,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3,5-6,10-11,18-19,22-23H,4,7-8,12-13,15-16H2,1-2H3/p+1/t19-,20-/m0/s1

AuxInfo 1/1/N:15,16,3,9,4,5,10,11,1,6,7,12,13,2,17,18,8,14,19,20,21,22,23/E:(1,2)(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;s9;s9;s10;s11;s12s13;;;s1;;s2s18;s8s14s19;s15s16s17;s18;s20;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;s22;s23;s21;/rC:-1,5.7604,0;-1,4.7604,0;;-.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;-2,7.7604,0;-1,8.7604,0;-1,6.7604,0;-2,3.7604,0;-1,3.7604,0;0,3.7604,0;-1,7.7604,0;-3,3.7604,0;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;-2,7.2604,0;-2,8.2604,0;-2.5,7.7604,0;-1.5,8.7604,0;-.5,8.7604,0;-1,9.2604,0;-1.5,6.7604,0;-.5,6.7604,0;-2,4.2604,0;-2,3.2604,0;-1,3.2604,0;-3.25,4.1934,0;-.433,5.0104,0;-.5,7.7604,0;

Duplicates CHEMBL106333_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106333_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106333_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106333_s0_p7.sdf

Formula	C₂₀H₃₀NO₂
MW	316.46
InChIKey	JYAAXKZKEVIAIV-LANFWFEENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	3
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	0
XLogP3	0
XLogP	3.82
logP	1.2109
PSA	44.9
MR	96.3073
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.21302
PM7_Total_Energy_ev	-3630.80722
PM7_Electronic_Energy_ev	-31450.24584
PM7_Dipole_Debye	14.49845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.598
PM7_LUMO_Energy_ev	-3.772
PM7_COSMO_Area_square_ang	343.34
PM7_COSMO_Volue_cubic_ang	432.71
PM7_Electron_Affinity_ev	3.772
PM7_Ionization_Energy_ev	12.598
PM7_Energy_Gap_ev	8.826
PM7_Global_Hardness_ev	4.413
PM7_Global_Softness_ev	0.22660321776569228
PM7_Chemical_Potential_ev	-8.185
PM7_Electronigativity_ev	8.185
PM7_Back_Donation_Energy_ev	-1.10325
PM7_Electrophilicity_ev	7.590553478359393
OPENEYE_Name	[(4~{S},5~{S})-5-cyclohexyl-5-hydroxy-4-(hydroxymethyl)-5-phenyl-pent-2-ynyl]-dimethyl-ammonium
SMILES	C(#CC(CO)C(c1ccccc1)(C2CCCCC2)O)C[NH+](C)C
Canonical_SMILES	OC[C@@H]([C@](c1ccccc1)(C1CCCCC1)O)C#CC[NH+](C)C
InChI	1/C20H29NO2/c1-21(2)15-9-14-19(16-22)20(23,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3,5-6,10-11,18-19,22-23H,4,7-8,12-13,15-16H2,1-2H3/p+1/fC20H30NO2/h21H/q+1
InChI_3D	1S/C20H29NO2/c1-21(2)15-9-14-19(16-22)20(23,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3,5-6,10-11,18-19,22-23H,4,7-8,12-13,15-16H2,1-2H3/p+1/t19-,20-/m0/s1
AuxInfo	1/1/N:15,16,3,9,4,5,10,11,1,6,7,12,13,2,17,18,8,14,19,20,21,22,23/E:(1,2)(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;s9;s9;s10;s11;s12s13;;;s1;;s2s18;s8s14s19;s15s16s17;s18;s20;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;s22;s23;s21;/rC:-1,5.7604,0;-1,4.7604,0;;-.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;-2,7.7604,0;-1,8.7604,0;-1,6.7604,0;-2,3.7604,0;-1,3.7604,0;0,3.7604,0;-1,7.7604,0;-3,3.7604,0;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;-2,7.2604,0;-2,8.2604,0;-2.5,7.7604,0;-1.5,8.7604,0;-.5,8.7604,0;-1,9.2604,0;-1.5,6.7604,0;-.5,6.7604,0;-2,4.2604,0;-2,3.2604,0;-1,3.2604,0;-3.25,4.1934,0;-.433,5.0104,0;-.5,7.7604,0;
Duplicates	CHEMBL106333_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106333_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106333_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106333_s0_p7.sdf