CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197276 (2540137)

Formula C₃₄H₃₉BrO₄

MW 591.58

InChIKey CUIIUZLZLRRGMP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 39

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 7.53

logP 7.8571

PSA 60.44

MR 162.402

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.24093

PM7_Total_Energy_ev -6104.44682

PM7_Electronic_Energy_ev -61192.16675

PM7_Dipole_Debye 7.64118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.18

PM7_LUMO_Energy_ev -1.037

PM7_COSMO_Area_square_ang 575.41

PM7_COSMO_Volue_cubic_ang 697.56

PM7_Electron_Affinity_ev 1.037

PM7_Ionization_Energy_ev 9.18

PM7_Energy_Gap_ev 8.143

PM7_Global_Hardness_ev 4.0715

PM7_Global_Softness_ev 0.24560972614515536

PM7_Chemical_Potential_ev -5.1085

PM7_Electronigativity_ev 5.1085

PM7_Back_Donation_Energy_ev -1.017875

PM7_Electrophilicity_ev 3.2048105427974947

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-(4-bromophenyl)prop-2-enoate

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

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/c1ccc(cc1)Br)C)C

InChI 1/C34H39BrO4/c1-22(21-39-32(38)15-10-25-8-12-27(35)13-9-25)6-5-7-23(2)28-16-17-34(4)19-29-24(3)18-31(37)33(29)26(20-36)11-14-30(28)34/h5-13,15,18,20,23,28-30,33H,14,16-17,19,21H2,1-4H3

InChI_3D 1S/C34H39BrO4/c1-22(21-39-32(38)15-10-25-8-12-27(35)13-9-25)6-5-7-23(2)28-16-17-34(4)19-29-24(3)18-31(37)33(29)26(20-36)11-14-30(28)34/h5-13,15,18,20,23,28-30,33H,14,16-17,19,21H2,1-4H3/b7-5-,15-10+,22-6-,26-11-/t23-,28+,29+,30-,33-,34+/m0/s1

AuxInfo 1/0/N:30,32,29,31,15,16,17,1,2,12,8,3,4,20,14,21,22,7,23,13,33,18,34,10,5,9,6,27,25,26,11,19,24,28,39,36,35,37,38/E:(8,9)(12,13)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;w8;d7;s7;s5;s9;w12;;s15;w15;w16;s14;s8;;s21;;s9s11;s10s23s24;s20;s21s26;s22s23s26;s10;s18;s28;;s18;s17s27s32;d11;d13;d19;s19s33;s6;s1;s2;s3;s4;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;.8688,-12.8642,0;3.1589,-10.2664,0;2.8006,-11.2,0;.3241,-12.0255,0;1.8347,-12.6054,0;0,-1,0;3.526,-11.8884,0;.866,-1.5,0;2.5981,-6.5,0;2.5981,-5.5,0;3.4641,-7,0;1.7321,-5,0;.866,-2.5,0;2.7522,-9.3529,0;.736,-7.7921,0;.236,-8.6581,0;.5467,-10.3348,0;1.887,-11.6068,0;.9535,-11.2484,0;1.8186,-8.9945,0;1.7141,-8,0;.9051,-9.4013,0;-.6745,-11.9732,0;.866,-5.5,0;1.6305,-10.0896,0;4.4641,-8,0;1.7321,-4,0;3.4641,-8,0;2.6118,-13.2347,0;4.4848,-11.6044,0;0,-3,0;1.7321,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.6896,-13.331,0;3.6588,-10.2533,0;-.433,-1.25,0;3.4092,-12.3746,0;1.299,-1.25,0;2.1651,-6.75,0;3.0311,-5.25,0;3.8971,-6.75,0;3.2461,-9.2747,0;2.8045,-8.8556,0;.8905,-7.3166,0;.2792,-7.5887,0;-.1686,-8.3642,0;-.0986,-9.0297,0;.1422,-10.0409,0;.1581,-10.6495,0;2.2991,-11.89,0;1.0829,-11.7313,0;1.3856,-8.7445,0;1.7664,-7.5027,0;-.6483,-11.4739,0;-.7007,-12.4725,0;-1.1738,-11.947,0;.616,-5.067,0;.433,-5.75,0;1.116,-5.933,0;1.2863,-10.4523,0;1.9746,-9.7269,0;1.9931,-10.4338,0;4.4641,-8.5,0;4.4641,-7.5,0;4.9641,-8,0;1.2321,-4,0;2.2321,-4,0;3.4641,-8.5,0;

Duplicates CHEMBL5197276

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197276.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197276.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197276.sdf

Formula	C₃₄H₃₉BrO₄
MW	591.58
InChIKey	CUIIUZLZLRRGMP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	39
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	7.53
logP	7.8571
PSA	60.44
MR	162.402
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.24093
PM7_Total_Energy_ev	-6104.44682
PM7_Electronic_Energy_ev	-61192.16675
PM7_Dipole_Debye	7.64118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.18
PM7_LUMO_Energy_ev	-1.037
PM7_COSMO_Area_square_ang	575.41
PM7_COSMO_Volue_cubic_ang	697.56
PM7_Electron_Affinity_ev	1.037
PM7_Ionization_Energy_ev	9.18
PM7_Energy_Gap_ev	8.143
PM7_Global_Hardness_ev	4.0715
PM7_Global_Softness_ev	0.24560972614515536
PM7_Chemical_Potential_ev	-5.1085
PM7_Electronigativity_ev	5.1085
PM7_Back_Donation_Energy_ev	-1.017875
PM7_Electrophilicity_ev	3.2048105427974947
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-(4-bromophenyl)prop-2-enoate
SMILES	c1cc(ccc1C=CC(=O)OCC(=CC=CC(C2CCC3(C2CC=C(C4C(=O)C=C(C4C3)C)C=O)C)C)C)Br
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/c1ccc(cc1)Br)C)C
InChI	1/C34H39BrO4/c1-22(21-39-32(38)15-10-25-8-12-27(35)13-9-25)6-5-7-23(2)28-16-17-34(4)19-29-24(3)18-31(37)33(29)26(20-36)11-14-30(28)34/h5-13,15,18,20,23,28-30,33H,14,16-17,19,21H2,1-4H3
InChI_3D	1S/C34H39BrO4/c1-22(21-39-32(38)15-10-25-8-12-27(35)13-9-25)6-5-7-23(2)28-16-17-34(4)19-29-24(3)18-31(37)33(29)26(20-36)11-14-30(28)34/h5-13,15,18,20,23,28-30,33H,14,16-17,19,21H2,1-4H3/b7-5-,15-10+,22-6-,26-11-/t23-,28+,29+,30-,33-,34+/m0/s1
AuxInfo	1/0/N:30,32,29,31,15,16,17,1,2,12,8,3,4,20,14,21,22,7,23,13,33,18,34,10,5,9,6,27,25,26,11,19,24,28,39,36,35,37,38/E:(8,9)(12,13)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;w8;d7;s7;s5;s9;w12;;s15;w15;w16;s14;s8;;s21;;s9s11;s10s23s24;s20;s21s26;s22s23s26;s10;s18;s28;;s18;s17s27s32;d11;d13;d19;s19s33;s6;s1;s2;s3;s4;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;.8688,-12.8642,0;3.1589,-10.2664,0;2.8006,-11.2,0;.3241,-12.0255,0;1.8347,-12.6054,0;0,-1,0;3.526,-11.8884,0;.866,-1.5,0;2.5981,-6.5,0;2.5981,-5.5,0;3.4641,-7,0;1.7321,-5,0;.866,-2.5,0;2.7522,-9.3529,0;.736,-7.7921,0;.236,-8.6581,0;.5467,-10.3348,0;1.887,-11.6068,0;.9535,-11.2484,0;1.8186,-8.9945,0;1.7141,-8,0;.9051,-9.4013,0;-.6745,-11.9732,0;.866,-5.5,0;1.6305,-10.0896,0;4.4641,-8,0;1.7321,-4,0;3.4641,-8,0;2.6118,-13.2347,0;4.4848,-11.6044,0;0,-3,0;1.7321,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.6896,-13.331,0;3.6588,-10.2533,0;-.433,-1.25,0;3.4092,-12.3746,0;1.299,-1.25,0;2.1651,-6.75,0;3.0311,-5.25,0;3.8971,-6.75,0;3.2461,-9.2747,0;2.8045,-8.8556,0;.8905,-7.3166,0;.2792,-7.5887,0;-.1686,-8.3642,0;-.0986,-9.0297,0;.1422,-10.0409,0;.1581,-10.6495,0;2.2991,-11.89,0;1.0829,-11.7313,0;1.3856,-8.7445,0;1.7664,-7.5027,0;-.6483,-11.4739,0;-.7007,-12.4725,0;-1.1738,-11.947,0;.616,-5.067,0;.433,-5.75,0;1.116,-5.933,0;1.2863,-10.4523,0;1.9746,-9.7269,0;1.9931,-10.4338,0;4.4641,-8.5,0;4.4641,-7.5,0;4.9641,-8,0;1.2321,-4,0;2.2321,-4,0;3.4641,-8.5,0;
Duplicates	CHEMBL5197276
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197276.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197276.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197276.sdf