CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191043 (2533314)

Formula C₃₂H₃₇ClO₄

MW 521.09

InChIKey DOOGZOSPKXWKOB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 6.6

logP 7.3484

PSA 60.44

MR 150.002

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.00087

PM7_Total_Energy_ev -5876.75455

PM7_Electronic_Energy_ev -58394.4201

PM7_Dipole_Debye 8.3164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.242

PM7_LUMO_Energy_ev -0.941

PM7_COSMO_Area_square_ang 532.76

PM7_COSMO_Volue_cubic_ang 653.19

PM7_Electron_Affinity_ev 0.941

PM7_Ionization_Energy_ev 9.242

PM7_Energy_Gap_ev 8.301

PM7_Global_Hardness_ev 4.1505

PM7_Global_Softness_ev 0.24093482712926154

PM7_Chemical_Potential_ev -5.0915

PM7_Electronigativity_ev 5.0915

PM7_Back_Donation_Energy_ev -1.037625

PM7_Electrophilicity_ev 3.122921605830623

OPENEYE_Name [(2~{Z},4~{Z},6~{S})-6-[(1~{S},3~{R},6~{R},7~{S},9~{E},11~{R})-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.0^{3,7}]tetradeca-9,13-dienyl]-2-methyl-hepta-2,4-dienyl] 4-chlorobenzoate

SMILES c1cc(ccc1C(=O)OCC(=CC=CC(C2CCC3(C2CC=C(C4C(=O)C=C(C4C3)C)C=O)C)C)C)Cl

Canonical_SMILES O=CC1=CC[C@H]2[C@H](CC[C@@]2(C[C@H]2[C@H]1C(=O)C=C2C)C)[C@H](/C=CC=C(/COC(=O)c1ccc(cc1)Cl)C)C

InChI 1/C32H37ClO4/c1-20(19-37-31(36)23-8-11-25(33)12-9-23)6-5-7-21(2)26-14-15-32(4)17-27-22(3)16-29(35)30(27)24(18-34)10-13-28(26)32/h5-12,16,18,21,26-28,30H,13-15,17,19H2,1-4H3

InChI_3D 1S/C32H37ClO4/c1-20(19-37-31(36)23-8-11-25(33)12-9-23)6-5-7-21(2)26-14-15-32(4)17-27-22(3)16-29(35)30(27)24(18-34)10-13-28(26)32/h5-12,16,18,21,26-28,30H,13-15,17,19H2,1-4H3/b7-5-,20-6-,24-10-/t21-,26+,27+,28-,30-,32+/m0/s1

AuxInfo 1/0/N:28,30,27,29,13,14,15,1,2,8,3,4,18,19,20,7,21,12,31,17,32,10,5,9,6,25,23,24,11,22,16,26,37,34,33,35,36/E:(8,9)(11,12)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;w8;d7;s7;s9;;s13;w13;s5;w14;s8;;s19;;s9s11;s10s21s22;s18;s19s24;s20s21s24;s10;s17;s26;;s17;s15s25s30;d11;d12;d16;s16s31;s6;s1;s2;s3;s4;s7;s8;s12;s13;s14;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-8.9743,-4.8155,0;-5.5795,-4.1311,0;-6.5672,-3.9746,0;-8.5203,-5.7065,0;-8.2672,-4.1084,0;-6.8006,-3.0023,0;-1.732,-5,0;-1.732,-4,0;-2.5981,-5.5,0;0,-1,0;-.866,-3.5,0;-4.9917,-4.9401,0;-4.6481,-7.4666,0;-5.6481,-7.4666,0;-6.9448,-6.3591,0;-7.3762,-4.5624,0;-7.5326,-5.5501,0;-5.1481,-5.9278,0;-4.3391,-6.5155,0;-5.9571,-6.5155,0;-8.9743,-6.5975,0;0,-4,0;-6.1906,-5.5432,0;-2.9641,-4.134,0;-.866,-2.5,0;-3.4641,-5,0;-8.4236,-3.1207,0;-6.0752,-2.3139,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.4681,-4.7373,0;-5.3182,-3.7047,0;-7.28,-2.8602,0;-1.299,-5.25,0;-2.1651,-3.75,0;-2.5981,-6,0;-4.677,-4.5515,0;-4.5349,-5.1434,0;-4.159,-7.5706,0;-4.7004,-7.9639,0;-5.5959,-7.9639,0;-6.1372,-7.5706,0;-6.8926,-6.8564,0;-7.4116,-6.5383,0;-7.4154,-4.0639,0;-7.8862,-5.1965,0;-5.1481,-6.4278,0;-3.8823,-6.7189,0;-8.5288,-6.8245,0;-9.2013,-7.043,0;-9.4198,-6.3705,0;-.25,-4.433,0;.25,-3.567,0;.433,-4.25,0;-6.6768,-5.6599,0;-5.7044,-5.4265,0;-6.3073,-5.057,0;-3.3971,-3.884,0;-2.5311,-4.384,0;-2.7141,-3.701,0;-.366,-2.5,0;-1.366,-2.5,0;-3.8971,-4.75,0;

Duplicates CHEMBL5191043

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191043.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191043.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191043.sdf

Formula	C₃₂H₃₇ClO₄
MW	521.09
InChIKey	DOOGZOSPKXWKOB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	6.6
logP	7.3484
PSA	60.44
MR	150.002
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.00087
PM7_Total_Energy_ev	-5876.75455
PM7_Electronic_Energy_ev	-58394.4201
PM7_Dipole_Debye	8.3164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.242
PM7_LUMO_Energy_ev	-0.941
PM7_COSMO_Area_square_ang	532.76
PM7_COSMO_Volue_cubic_ang	653.19
PM7_Electron_Affinity_ev	0.941
PM7_Ionization_Energy_ev	9.242
PM7_Energy_Gap_ev	8.301
PM7_Global_Hardness_ev	4.1505
PM7_Global_Softness_ev	0.24093482712926154
PM7_Chemical_Potential_ev	-5.0915
PM7_Electronigativity_ev	5.0915
PM7_Back_Donation_Energy_ev	-1.037625
PM7_Electrophilicity_ev	3.122921605830623
OPENEYE_Name	[(2~{Z},4~{Z},6~{S})-6-[(1~{S},3~{R},6~{R},7~{S},9~{E},11~{R})-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.0^{3,7}]tetradeca-9,13-dienyl]-2-methyl-hepta-2,4-dienyl] 4-chlorobenzoate
SMILES	c1cc(ccc1C(=O)OCC(=CC=CC(C2CCC3(C2CC=C(C4C(=O)C=C(C4C3)C)C=O)C)C)C)Cl
Canonical_SMILES	O=CC1=CC[C@H]2[C@H](CC[C@@]2(C[C@H]2[C@H]1C(=O)C=C2C)C)[C@H](/C=CC=C(/COC(=O)c1ccc(cc1)Cl)C)C
InChI	1/C32H37ClO4/c1-20(19-37-31(36)23-8-11-25(33)12-9-23)6-5-7-21(2)26-14-15-32(4)17-27-22(3)16-29(35)30(27)24(18-34)10-13-28(26)32/h5-12,16,18,21,26-28,30H,13-15,17,19H2,1-4H3
InChI_3D	1S/C32H37ClO4/c1-20(19-37-31(36)23-8-11-25(33)12-9-23)6-5-7-21(2)26-14-15-32(4)17-27-22(3)16-29(35)30(27)24(18-34)10-13-28(26)32/h5-12,16,18,21,26-28,30H,13-15,17,19H2,1-4H3/b7-5-,20-6-,24-10-/t21-,26+,27+,28-,30-,32+/m0/s1
AuxInfo	1/0/N:28,30,27,29,13,14,15,1,2,8,3,4,18,19,20,7,21,12,31,17,32,10,5,9,6,25,23,24,11,22,16,26,37,34,33,35,36/E:(8,9)(11,12)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;w8;d7;s7;s9;;s13;w13;s5;w14;s8;;s19;;s9s11;s10s21s22;s18;s19s24;s20s21s24;s10;s17;s26;;s17;s15s25s30;d11;d12;d16;s16s31;s6;s1;s2;s3;s4;s7;s8;s12;s13;s14;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-8.9743,-4.8155,0;-5.5795,-4.1311,0;-6.5672,-3.9746,0;-8.5203,-5.7065,0;-8.2672,-4.1084,0;-6.8006,-3.0023,0;-1.732,-5,0;-1.732,-4,0;-2.5981,-5.5,0;0,-1,0;-.866,-3.5,0;-4.9917,-4.9401,0;-4.6481,-7.4666,0;-5.6481,-7.4666,0;-6.9448,-6.3591,0;-7.3762,-4.5624,0;-7.5326,-5.5501,0;-5.1481,-5.9278,0;-4.3391,-6.5155,0;-5.9571,-6.5155,0;-8.9743,-6.5975,0;0,-4,0;-6.1906,-5.5432,0;-2.9641,-4.134,0;-.866,-2.5,0;-3.4641,-5,0;-8.4236,-3.1207,0;-6.0752,-2.3139,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.4681,-4.7373,0;-5.3182,-3.7047,0;-7.28,-2.8602,0;-1.299,-5.25,0;-2.1651,-3.75,0;-2.5981,-6,0;-4.677,-4.5515,0;-4.5349,-5.1434,0;-4.159,-7.5706,0;-4.7004,-7.9639,0;-5.5959,-7.9639,0;-6.1372,-7.5706,0;-6.8926,-6.8564,0;-7.4116,-6.5383,0;-7.4154,-4.0639,0;-7.8862,-5.1965,0;-5.1481,-6.4278,0;-3.8823,-6.7189,0;-8.5288,-6.8245,0;-9.2013,-7.043,0;-9.4198,-6.3705,0;-.25,-4.433,0;.25,-3.567,0;.433,-4.25,0;-6.6768,-5.6599,0;-5.7044,-5.4265,0;-6.3073,-5.057,0;-3.3971,-3.884,0;-2.5311,-4.384,0;-2.7141,-3.701,0;-.366,-2.5,0;-1.366,-2.5,0;-3.8971,-4.75,0;
Duplicates	CHEMBL5191043
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191043.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191043.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191043.sdf