CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196730 (2539550)

Formula C₃₄H₄₀O₄

MW 512.69

InChIKey LZWPURNZFXLVKK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 9

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 6.73

logP 7.0946

PSA 60.44

MR 154.702

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.1199

PM7_Total_Energy_ev -5895.50982

PM7_Electronic_Energy_ev -59079.59768

PM7_Dipole_Debye 6.11682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.125

PM7_LUMO_Energy_ev -0.753

PM7_COSMO_Area_square_ang 550.94

PM7_COSMO_Volue_cubic_ang 667.92

PM7_Electron_Affinity_ev 0.753

PM7_Ionization_Energy_ev 9.125

PM7_Energy_Gap_ev 8.372

PM7_Global_Hardness_ev 4.186

PM7_Global_Softness_ev 0.23889154323936931

PM7_Chemical_Potential_ev -4.939

PM7_Electronigativity_ev 4.939

PM7_Back_Donation_Energy_ev -1.0465

PM7_Electrophilicity_ev 2.9137268275203057

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] (~{E})-3-phenylprop-2-enoate

SMILES c1ccc(cc1)C=CC(=O)OCC(=CC=CC(C2CCC3(C2CC=C(C4C(=O)C=C(C4C3)C)C=O)C)C)C

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)/C=C/c1ccccc1)C)C

InChI 1/C34H40O4/c1-23(22-38-32(37)16-13-26-11-6-5-7-12-26)9-8-10-24(2)28-17-18-34(4)20-29-25(3)19-31(36)33(29)27(21-35)14-15-30(28)34/h5-14,16,19,21,24,28-30,33H,15,17-18,20,22H2,1-4H3

InChI_3D 1S/C34H40O4/c1-23(22-38-32(37)16-13-26-11-6-5-7-12-26)9-8-10-24(2)28-17-18-34(4)20-29-25(3)19-31(36)33(29)27(21-35)14-15-30(28)34/h5-14,16,19,21,24,28-30,33H,15,17-18,20,22H2,1-4H3/b10-8-,16-13+,23-9-,27-14-/t24-,28+,29+,30-,33-,34+/m0/s1

AuxInfo 1/0/N:30,32,29,31,1,2,3,15,16,17,4,5,12,8,20,14,21,22,7,23,13,33,18,34,10,6,9,27,25,26,11,19,24,28,36,35,37,38/E:(6,7)(11,12)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w8;d7;s7;s6;s9;w12;;s15;w15;w16;s14;s8;;s21;;s9s11;s10s23s24;s20;s21s26;s22s23s26;s10;s18;s28;;s18;s17s27s32;d11;d13;d19;s19s33;s1;s2;s3;s4;s5;s7;s8;s12;s13;s14;s15;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-7.245,.8307,0;-6.1403,4.1129,0;-6.7697,3.3358,0;-6.2464,.7783,0;-7.5038,1.7966,0;0,3.0104,0;-7.7285,3.6198,0;-.866,3.5104,0;-3.4641,7.0104,0;-2.5981,7.5104,0;-3.4641,6.0104,0;-1.7321,7.0104,0;-.866,4.5104,0;-5.1458,4.2174,0;-2.786,3.2517,0;-3.286,2.3857,0;-4.8935,1.8165,0;-6.6651,2.3412,0;-5.888,1.7119,0;-4.3687,3.5881,0;-3.4551,3.9949,0;-4.2641,2.5936,0;-5.7017,-.0603,0;-.866,7.5104,0;-5.223,2.8776,0;-4.8301,6.3764,0;-1.7321,6.0104,0;-4.3301,5.5104,0;-8.4374,2.155,0;-7.9619,4.5921,0;0,5.0104,0;-1.7321,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.5596,.4421,0;-6.3789,4.5523,0;.433,3.2604,0;-8.0912,3.2756,0;-1.299,3.2604,0;-3.8971,7.2604,0;-2.5981,8.0104,0;-3.0311,5.7604,0;-5.325,4.6842,0;-4.7413,4.5113,0;-2.4514,3.6233,0;-2.3815,2.9578,0;-2.8292,2.1823,0;-3.4405,1.9102,0;-4.4367,1.6131,0;-4.9717,1.3226,0;-7.1164,2.5565,0;-6.371,1.5825,0;-3.9357,3.3381,0;-3.0506,4.2887,0;-5.2824,.212,0;-6.1211,-.3326,0;-5.4294,-.4797,0;-1.116,7.9434,0;-.616,7.0774,0;-.433,7.7604,0;-5.365,2.3982,0;-5.081,3.357,0;-5.7024,3.0196,0;-5.2631,6.1264,0;-4.3971,6.6264,0;-5.0801,6.8094,0;-1.2321,6.0104,0;-2.2321,6.0104,0;-4.7631,5.2604,0;

Duplicates CHEMBL5196730

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196730.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196730.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196730.sdf

Formula	C₃₄H₄₀O₄
MW	512.69
InChIKey	LZWPURNZFXLVKK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	9
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	6.73
logP	7.0946
PSA	60.44
MR	154.702
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.1199
PM7_Total_Energy_ev	-5895.50982
PM7_Electronic_Energy_ev	-59079.59768
PM7_Dipole_Debye	6.11682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.125
PM7_LUMO_Energy_ev	-0.753
PM7_COSMO_Area_square_ang	550.94
PM7_COSMO_Volue_cubic_ang	667.92
PM7_Electron_Affinity_ev	0.753
PM7_Ionization_Energy_ev	9.125
PM7_Energy_Gap_ev	8.372
PM7_Global_Hardness_ev	4.186
PM7_Global_Softness_ev	0.23889154323936931
PM7_Chemical_Potential_ev	-4.939
PM7_Electronigativity_ev	4.939
PM7_Back_Donation_Energy_ev	-1.0465
PM7_Electrophilicity_ev	2.9137268275203057
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] (~{E})-3-phenylprop-2-enoate
SMILES	c1ccc(cc1)C=CC(=O)OCC(=CC=CC(C2CCC3(C2CC=C(C4C(=O)C=C(C4C3)C)C=O)C)C)C
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)/C=C/c1ccccc1)C)C
InChI	1/C34H40O4/c1-23(22-38-32(37)16-13-26-11-6-5-7-12-26)9-8-10-24(2)28-17-18-34(4)20-29-25(3)19-31(36)33(29)27(21-35)14-15-30(28)34/h5-14,16,19,21,24,28-30,33H,15,17-18,20,22H2,1-4H3
InChI_3D	1S/C34H40O4/c1-23(22-38-32(37)16-13-26-11-6-5-7-12-26)9-8-10-24(2)28-17-18-34(4)20-29-25(3)19-31(36)33(29)27(21-35)14-15-30(28)34/h5-14,16,19,21,24,28-30,33H,15,17-18,20,22H2,1-4H3/b10-8-,16-13+,23-9-,27-14-/t24-,28+,29+,30-,33-,34+/m0/s1
AuxInfo	1/0/N:30,32,29,31,1,2,3,15,16,17,4,5,12,8,20,14,21,22,7,23,13,33,18,34,10,6,9,27,25,26,11,19,24,28,36,35,37,38/E:(6,7)(11,12)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w8;d7;s7;s6;s9;w12;;s15;w15;w16;s14;s8;;s21;;s9s11;s10s23s24;s20;s21s26;s22s23s26;s10;s18;s28;;s18;s17s27s32;d11;d13;d19;s19s33;s1;s2;s3;s4;s5;s7;s8;s12;s13;s14;s15;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-7.245,.8307,0;-6.1403,4.1129,0;-6.7697,3.3358,0;-6.2464,.7783,0;-7.5038,1.7966,0;0,3.0104,0;-7.7285,3.6198,0;-.866,3.5104,0;-3.4641,7.0104,0;-2.5981,7.5104,0;-3.4641,6.0104,0;-1.7321,7.0104,0;-.866,4.5104,0;-5.1458,4.2174,0;-2.786,3.2517,0;-3.286,2.3857,0;-4.8935,1.8165,0;-6.6651,2.3412,0;-5.888,1.7119,0;-4.3687,3.5881,0;-3.4551,3.9949,0;-4.2641,2.5936,0;-5.7017,-.0603,0;-.866,7.5104,0;-5.223,2.8776,0;-4.8301,6.3764,0;-1.7321,6.0104,0;-4.3301,5.5104,0;-8.4374,2.155,0;-7.9619,4.5921,0;0,5.0104,0;-1.7321,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.5596,.4421,0;-6.3789,4.5523,0;.433,3.2604,0;-8.0912,3.2756,0;-1.299,3.2604,0;-3.8971,7.2604,0;-2.5981,8.0104,0;-3.0311,5.7604,0;-5.325,4.6842,0;-4.7413,4.5113,0;-2.4514,3.6233,0;-2.3815,2.9578,0;-2.8292,2.1823,0;-3.4405,1.9102,0;-4.4367,1.6131,0;-4.9717,1.3226,0;-7.1164,2.5565,0;-6.371,1.5825,0;-3.9357,3.3381,0;-3.0506,4.2887,0;-5.2824,.212,0;-6.1211,-.3326,0;-5.4294,-.4797,0;-1.116,7.9434,0;-.616,7.0774,0;-.433,7.7604,0;-5.365,2.3982,0;-5.081,3.357,0;-5.7024,3.0196,0;-5.2631,6.1264,0;-4.3971,6.6264,0;-5.0801,6.8094,0;-1.2321,6.0104,0;-2.2321,6.0104,0;-4.7631,5.2604,0;
Duplicates	CHEMBL5196730
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196730.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196730.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196730.sdf