CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189230 (2531291)

Formula C₂₉H₃₂ClNO₆

MW 526.03

InChIKey AXMWGZKWRCYNFE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.06

logP 5.2154

PSA 83.83

MR 145.201

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.72074

PM7_Total_Energy_ev -6217.56748

PM7_Electronic_Energy_ev -59353.67496

PM7_Dipole_Debye 7.37479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.34

PM7_LUMO_Energy_ev -1.032

PM7_COSMO_Area_square_ang 520.91

PM7_COSMO_Volue_cubic_ang 632.84

PM7_Electron_Affinity_ev 1.032

PM7_Ionization_Energy_ev 8.34

PM7_Energy_Gap_ev 7.308

PM7_Global_Hardness_ev 3.654

PM7_Global_Softness_ev 0.27367268746579093

PM7_Chemical_Potential_ev -4.686

PM7_Electronigativity_ev 4.686

PM7_Back_Donation_Energy_ev -0.9135

PM7_Electrophilicity_ev 3.004733990147783

OPENEYE_Name [(7~{R})-5-chloro-2-(3,5-dimethoxyphenyl)-3-[(1~{E},3~{E},5~{S})-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxo-7-isoquinolyl] acetate

SMILES c1c(cc(cc1OC)OC)N2C=C3C(=C(C(=O)C(C3=O)(C)OC(=O)C)Cl)C=C2C=CC(=CC(C)CC)C

Canonical_SMILES CC[C@@H](/C=C(/C=C/c1cc2=C(Cl)C(=O)[C@](C(=O)c2cn1c1cc(OC)cc(c1)OC)(C)OC(=O)C)C)C

InChI 1/C29H32ClNO6/c1-8-17(2)11-18(3)9-10-20-14-24-25(27(33)29(5,37-19(4)32)28(34)26(24)30)16-31(20)21-12-22(35-6)15-23(13-21)36-7/h9-17H,8H2,1-7H3

InChI_3D 1S/C29H32ClNO6/c1-8-17(2)11-18(3)9-10-20-14-24-25(27(33)29(5,37-19(4)32)28(34)26(24)30)16-31(20)21-12-22(35-6)15-23(13-21)36-7/h9-17H,8H2,1-7H3/b10-9+,18-11+/t17-,29+/m0/s1

AuxInfo 1/0/N:24,25,21,22,23,26,27,28,16,15,17,1,2,7,3,8,29,18,19,12,4,5,6,9,10,11,13,14,20,37,30,33,31,32,34,35,36/E:(6,7)(12,13)(22,23)(35,36)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s7;d8s9;d9;d7;s10;s11;s12;w15;;s16w17;;s13s14;s18;s19;s20;;;;;s24;s17s25s28;s4s8s12;d13;d14;d19;s5s26;s6s27;s19s20;s11;s1;s2;s3;s7;s8;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;/rC:5.8691,1.3649,0;5.0118,2.8735,0;6.7468,2.8617,0;5.005,1.8683,0;6.74,1.8565,0;5.8827,3.3753,0;2.6039,-.5053,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;.8707,-.4993,0;3.4805,-.0073,0;.8707,1.5185,0;;4.3437,-.5122,0;4.3381,-1.5121,0;6.0701,-1.5219,0;5.2013,-2.017,0;-2.3671,1.4664,0;0,1.0089,0;5.1957,-3.017,0;-3.3516,1.2908,0;-.605,2.651,0;8.6597,-3.0364,0;7.4382,-1.1635,0;8.4719,1.8423,0;5.0269,4.8811,0;7.7965,-2.5316,0;6.9333,-2.0267,0;3.4848,1.0014,0;.8707,2.5185,0;-.8653,-.5013,0;-2.0269,2.4068,0;7.6018,1.3494,0;5.8895,4.3753,0;-1.7228,.7016,0;.8718,-1.4993,0;5.8657,.8649,0;4.5798,3.1251,0;7.1822,3.1075,0;2.6011,-1.0053,0;2.614,2.0125,0;4.7781,-.2646,0;3.9037,-1.7597,0;6.0729,-1.0219,0;4.6957,-3.0142,0;5.6957,-3.0198,0;5.1929,-3.517,0;-3.4394,1.783,0;-3.2638,.7986,0;-3.8438,1.203,0;-1.0742,2.4781,0;-.7779,3.1202,0;-.1359,2.8239,0;8.4073,-3.468,0;8.9122,-2.6048,0;9.0913,-3.2888,0;7.8698,-1.4159,0;7.0066,-.9111,0;7.6906,-.7319,0;8.2255,2.2773,0;8.7184,1.4072,0;8.907,2.0887,0;5.2798,5.3124,0;4.774,4.4498,0;4.5956,5.1341,0;8.049,-2.1,0;7.5441,-2.9632,0;6.6809,-2.4583,0;

Duplicates CHEMBL5189230

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189230.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189230.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189230.sdf

Formula	C₂₉H₃₂ClNO₆
MW	526.03
InChIKey	AXMWGZKWRCYNFE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.06
logP	5.2154
PSA	83.83
MR	145.201
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.72074
PM7_Total_Energy_ev	-6217.56748
PM7_Electronic_Energy_ev	-59353.67496
PM7_Dipole_Debye	7.37479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.34
PM7_LUMO_Energy_ev	-1.032
PM7_COSMO_Area_square_ang	520.91
PM7_COSMO_Volue_cubic_ang	632.84
PM7_Electron_Affinity_ev	1.032
PM7_Ionization_Energy_ev	8.34
PM7_Energy_Gap_ev	7.308
PM7_Global_Hardness_ev	3.654
PM7_Global_Softness_ev	0.27367268746579093
PM7_Chemical_Potential_ev	-4.686
PM7_Electronigativity_ev	4.686
PM7_Back_Donation_Energy_ev	-0.9135
PM7_Electrophilicity_ev	3.004733990147783
OPENEYE_Name	[(7~{R})-5-chloro-2-(3,5-dimethoxyphenyl)-3-[(1~{E},3~{E},5~{S})-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxo-7-isoquinolyl] acetate
SMILES	c1c(cc(cc1OC)OC)N2C=C3C(=C(C(=O)C(C3=O)(C)OC(=O)C)Cl)C=C2C=CC(=CC(C)CC)C
Canonical_SMILES	CC[C@@H](/C=C(/C=C/c1cc2=C(Cl)C(=O)[C@](C(=O)c2cn1c1cc(OC)cc(c1)OC)(C)OC(=O)C)C)C
InChI	1/C29H32ClNO6/c1-8-17(2)11-18(3)9-10-20-14-24-25(27(33)29(5,37-19(4)32)28(34)26(24)30)16-31(20)21-12-22(35-6)15-23(13-21)36-7/h9-17H,8H2,1-7H3
InChI_3D	1S/C29H32ClNO6/c1-8-17(2)11-18(3)9-10-20-14-24-25(27(33)29(5,37-19(4)32)28(34)26(24)30)16-31(20)21-12-22(35-6)15-23(13-21)36-7/h9-17H,8H2,1-7H3/b10-9+,18-11+/t17-,29+/m0/s1
AuxInfo	1/0/N:24,25,21,22,23,26,27,28,16,15,17,1,2,7,3,8,29,18,19,12,4,5,6,9,10,11,13,14,20,37,30,33,31,32,34,35,36/E:(6,7)(12,13)(22,23)(35,36)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s7;d8s9;d9;d7;s10;s11;s12;w15;;s16w17;;s13s14;s18;s19;s20;;;;;s24;s17s25s28;s4s8s12;d13;d14;d19;s5s26;s6s27;s19s20;s11;s1;s2;s3;s7;s8;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;/rC:5.8691,1.3649,0;5.0118,2.8735,0;6.7468,2.8617,0;5.005,1.8683,0;6.74,1.8565,0;5.8827,3.3753,0;2.6039,-.5053,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;.8707,-.4993,0;3.4805,-.0073,0;.8707,1.5185,0;;4.3437,-.5122,0;4.3381,-1.5121,0;6.0701,-1.5219,0;5.2013,-2.017,0;-2.3671,1.4664,0;0,1.0089,0;5.1957,-3.017,0;-3.3516,1.2908,0;-.605,2.651,0;8.6597,-3.0364,0;7.4382,-1.1635,0;8.4719,1.8423,0;5.0269,4.8811,0;7.7965,-2.5316,0;6.9333,-2.0267,0;3.4848,1.0014,0;.8707,2.5185,0;-.8653,-.5013,0;-2.0269,2.4068,0;7.6018,1.3494,0;5.8895,4.3753,0;-1.7228,.7016,0;.8718,-1.4993,0;5.8657,.8649,0;4.5798,3.1251,0;7.1822,3.1075,0;2.6011,-1.0053,0;2.614,2.0125,0;4.7781,-.2646,0;3.9037,-1.7597,0;6.0729,-1.0219,0;4.6957,-3.0142,0;5.6957,-3.0198,0;5.1929,-3.517,0;-3.4394,1.783,0;-3.2638,.7986,0;-3.8438,1.203,0;-1.0742,2.4781,0;-.7779,3.1202,0;-.1359,2.8239,0;8.4073,-3.468,0;8.9122,-2.6048,0;9.0913,-3.2888,0;7.8698,-1.4159,0;7.0066,-.9111,0;7.6906,-.7319,0;8.2255,2.2773,0;8.7184,1.4072,0;8.907,2.0887,0;5.2798,5.3124,0;4.774,4.4498,0;4.5956,5.1341,0;8.049,-2.1,0;7.5441,-2.9632,0;6.6809,-2.4583,0;
Duplicates	CHEMBL5189230
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189230.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189230.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189230.sdf