CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186615_s0_p7 (2528471)

Formula C₂₀H₂₆NO₃

MW 328.43

InChIKey CYGDTNVDHDYTBA-XCXVYEFPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 2.2928

PSA 66.3

MR 96.5562

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.85167

PM7_Total_Energy_ev -3874.05552

PM7_Electronic_Energy_ev -30163.06096

PM7_Dipole_Debye 8.20378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.48

PM7_LUMO_Energy_ev -3.681

PM7_COSMO_Area_square_ang 371.96

PM7_COSMO_Volue_cubic_ang 415.1

PM7_Electron_Affinity_ev 3.681

PM7_Ionization_Energy_ev 11.48

PM7_Energy_Gap_ev 7.799

PM7_Global_Hardness_ev 3.8995

PM7_Global_Softness_ev 0.25644313373509425

PM7_Chemical_Potential_ev -7.5805

PM7_Electronigativity_ev 7.5805

PM7_Back_Donation_Energy_ev -0.974875

PM7_Electrophilicity_ev 7.3681215861007825

OPENEYE_Name benzyl-[(2~{R})-2-hydroxy-2-(7-hydroxy-2,2-dimethyl-chroman-6-yl)ethyl]ammonium

SMILES c1ccc(cc1)C[NH2+]CC(c2cc3c(cc2O)OC(CC3)(C)C)O

Canonical_SMILES O[C@H](c1cc2CCC(Oc2cc1O)(C)C)C[NH2+]Cc1ccccc1

InChI 1/C20H25NO3/c1-20(2)9-8-15-10-16(17(22)11-19(15)24-20)18(23)13-21-12-14-6-4-3-5-7-14/h3-7,10-11,18,21-23H,8-9,12-13H2,1-2H3/p+1/fC20H26NO3/h21H/q+1

InChI_3D 1S/C20H25NO3/c1-20(2)9-8-15-10-16(17(22)11-19(15)24-20)18(23)13-21-12-14-6-4-3-5-7-14/h3-7,10-11,18,21-23H,8-9,12-13H2,1-2H3/p+1/t18-/m0/s1

AuxInfo 1/1/N:16,17,1,2,3,4,5,13,14,6,7,18,19,9,8,10,12,20,11,15,21,23,24,22/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s6;d7s8;s7d10;s8;s13;s14;s15;s15;s9;;s10s19;s18s19;s11s15;s12;s20;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s23;s24;s21;/rC:-6.0661,-3.514,0;-6.0705,-2.5139,0;-5.2008,-4.0152,0;-5.2007,-2.0101,0;-4.331,-3.5114,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;-4.3265,-2.5063,0;;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.0803,2.6463,0;5.2002,.6961,0;-3.4612,-2.005,0;-1.7306,-1.0025,0;-.8653,-.5013,0;-2.5959,-1.5038,0;2.6052,1.5109,0;-.8675,1.5031,0;-.3641,-1.3666,0;-6.4988,-3.7646,0;-6.5042,-2.2652,0;-5.2008,-4.5152,0;-5.2029,-1.5101,0;-3.8984,-3.762,0;.8677,-.9978,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-3.7118,-1.5724,0;-3.2106,-2.4377,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-1.1159,-.0686,0;-2.8465,-1.0711,0;-1.2998,1.2518,0;-.6134,-1.7999,0;-2.3453,-1.9364,0;

Duplicates CHEMBL5186615_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186615_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186615_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186615_s0_p7.sdf

Formula	C₂₀H₂₆NO₃
MW	328.43
InChIKey	CYGDTNVDHDYTBA-XCXVYEFPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	2.2928
PSA	66.3
MR	96.5562
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.85167
PM7_Total_Energy_ev	-3874.05552
PM7_Electronic_Energy_ev	-30163.06096
PM7_Dipole_Debye	8.20378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.48
PM7_LUMO_Energy_ev	-3.681
PM7_COSMO_Area_square_ang	371.96
PM7_COSMO_Volue_cubic_ang	415.1
PM7_Electron_Affinity_ev	3.681
PM7_Ionization_Energy_ev	11.48
PM7_Energy_Gap_ev	7.799
PM7_Global_Hardness_ev	3.8995
PM7_Global_Softness_ev	0.25644313373509425
PM7_Chemical_Potential_ev	-7.5805
PM7_Electronigativity_ev	7.5805
PM7_Back_Donation_Energy_ev	-0.974875
PM7_Electrophilicity_ev	7.3681215861007825
OPENEYE_Name	benzyl-[(2~{R})-2-hydroxy-2-(7-hydroxy-2,2-dimethyl-chroman-6-yl)ethyl]ammonium
SMILES	c1ccc(cc1)C[NH2+]CC(c2cc3c(cc2O)OC(CC3)(C)C)O
Canonical_SMILES	O[C@H](c1cc2CCC(Oc2cc1O)(C)C)C[NH2+]Cc1ccccc1
InChI	1/C20H25NO3/c1-20(2)9-8-15-10-16(17(22)11-19(15)24-20)18(23)13-21-12-14-6-4-3-5-7-14/h3-7,10-11,18,21-23H,8-9,12-13H2,1-2H3/p+1/fC20H26NO3/h21H/q+1
InChI_3D	1S/C20H25NO3/c1-20(2)9-8-15-10-16(17(22)11-19(15)24-20)18(23)13-21-12-14-6-4-3-5-7-14/h3-7,10-11,18,21-23H,8-9,12-13H2,1-2H3/p+1/t18-/m0/s1
AuxInfo	1/1/N:16,17,1,2,3,4,5,13,14,6,7,18,19,9,8,10,12,20,11,15,21,23,24,22/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s6;d7s8;s7d10;s8;s13;s14;s15;s15;s9;;s10s19;s18s19;s11s15;s12;s20;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s23;s24;s21;/rC:-6.0661,-3.514,0;-6.0705,-2.5139,0;-5.2008,-4.0152,0;-5.2007,-2.0101,0;-4.331,-3.5114,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;-4.3265,-2.5063,0;;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.0803,2.6463,0;5.2002,.6961,0;-3.4612,-2.005,0;-1.7306,-1.0025,0;-.8653,-.5013,0;-2.5959,-1.5038,0;2.6052,1.5109,0;-.8675,1.5031,0;-.3641,-1.3666,0;-6.4988,-3.7646,0;-6.5042,-2.2652,0;-5.2008,-4.5152,0;-5.2029,-1.5101,0;-3.8984,-3.762,0;.8677,-.9978,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-3.7118,-1.5724,0;-3.2106,-2.4377,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-1.1159,-.0686,0;-2.8465,-1.0711,0;-1.2998,1.2518,0;-.6134,-1.7999,0;-2.3453,-1.9364,0;
Duplicates	CHEMBL5186615_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186615_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186615_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186615_s0_p7.sdf