CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197644 (2540532)

Formula C₃₄H₄₂O₆

MW 546.7

InChIKey CNFAGEJOUCMOPV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.92

logP 6.7122

PSA 78.9

MR 157.976

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.53988

PM7_Total_Energy_ev -6512.97599

PM7_Electronic_Energy_ev -72853.05992

PM7_Dipole_Debye 6.7272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.538

PM7_LUMO_Energy_ev -0.251

PM7_COSMO_Area_square_ang 501.25

PM7_COSMO_Volue_cubic_ang 717.14

PM7_Electron_Affinity_ev 0.251

PM7_Ionization_Energy_ev 8.538

PM7_Energy_Gap_ev 8.287

PM7_Global_Hardness_ev 4.1435

PM7_Global_Softness_ev 0.24134186074574634

PM7_Chemical_Potential_ev -4.3945

PM7_Electronigativity_ev 4.3945

PM7_Back_Donation_Energy_ev -1.035875

PM7_Electrophilicity_ev 2.3303523892844216

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] 3,4-dimethoxybenzoate

SMILES c1cc(c(cc1C(=O)OCC(=CC=CC(C2CCC3(C2CC=C(C4C(=O)C=C(C4C3)C)C=O)C)C)C)OC)OC

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(c(c1)OC)OC)C)C

InChI 1/C34H42O6/c1-21(20-40-33(37)24-11-13-30(38-5)31(17-24)39-6)8-7-9-22(2)26-14-15-34(4)18-27-23(3)16-29(36)32(27)25(19-35)10-12-28(26)34/h7-11,13,16-17,19,22,26-28,32H,12,14-15,18,20H2,1-6H3

InChI_3D 1S/C34H42O6/c1-21(20-40-33(37)24-11-13-30(38-5)31(17-24)39-6)8-7-9-22(2)26-14-15-34(4)18-27-23(3)16-29(36)32(27)25(19-35)10-12-28(26)34/h7-11,13,16-17,19,22,26-28,32H,12,14-15,18,20H2,1-6H3/b9-7-,21-8-,25-10-/t22-,26+,27+,28-,32-,34+/m0/s1

AuxInfo 1/0/N:28,30,27,29,31,32,13,14,15,8,1,18,2,19,20,7,3,21,12,33,17,34,10,4,9,25,23,24,11,5,6,22,16,26,36,35,37,38,39,40/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;w8;d7;s7;s9;;s13;w13;s4;w14;s8;;s19;;s9s11;s10s21s22;s18;s19s24;s20s21s24;s10;s17;s26;;;;s17;s15s25s30;d11;d12;d16;s5s31;s6s32;s16s33;s1;s2;s3;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;s31;s32;s32;s32;s33;s33;s34;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-8.1128,-3.674,0;-4.719,-4.3633,0;-5.7069,-4.5183,0;-7.6576,-2.7836,0;-7.4068,-4.3821,0;-5.9418,-5.4904,0;-.8704,-3.5,0;-.0036,-3.0012,0;-1.7357,-2.9987,0;1.7328,-.0038,0;-.0022,-2.0012,0;-4.1301,-3.5552,0;-3.7828,-1.0292,0;-4.7828,-1.0277,0;-6.0811,-2.1333,0;-6.5151,-3.9294,0;-6.6701,-2.9415,0;-4.2851,-2.5673,0;-3.4752,-1.9807,0;-5.0932,-1.9783,0;-8.1103,-1.8919,0;-.8674,-1.5,0;-5.3281,-2.9503,0;-2.1037,-4.3642,0;-2.3886,3.3732,0;.866,3.5104,0;.8646,-1.5025,0;-2.6024,-3.4975,0;-7.5646,-5.3695,0;-5.2174,-6.1798,0;2.5995,.495,0;-2.3856,2.3732,0;0,3.0104,0;1.7313,-1.0038,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-8.6068,-3.7515,0;-4.4584,-4.79,0;-6.4214,-5.6317,0;-.8711,-4,0;.429,-3.2519,0;-1.7349,-2.4987,0;-3.816,-3.9442,0;-3.673,-3.3525,0;-3.2936,-.9259,0;-3.8344,-.5318,0;-4.7299,-.5305,0;-5.2718,-.923,0;-6.0282,-1.6361,0;-6.5477,-1.9535,0;-6.5551,-4.4278,0;-7.0242,-3.2945,0;-4.2843,-2.0673,0;-3.0181,-1.778,0;-7.6644,-1.6656,0;-8.5561,-2.1183,0;-8.3366,-1.4461,0;-1.1181,-1.9326,0;-.6168,-1.0673,0;-1.3001,-1.2494,0;-5.8141,-2.8329,0;-4.8421,-3.0678,0;-5.4455,-3.4364,0;-2.537,-4.6136,0;-1.8543,-4.7976,0;-1.6703,-4.1148,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.114,-1.9359,0;.6152,-1.0691,0;-3.0358,-3.7468,0;

Duplicates CHEMBL5197644

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197644.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197644.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197644.sdf

Formula	C₃₄H₄₂O₆
MW	546.7
InChIKey	CNFAGEJOUCMOPV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.92
logP	6.7122
PSA	78.9
MR	157.976
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.53988
PM7_Total_Energy_ev	-6512.97599
PM7_Electronic_Energy_ev	-72853.05992
PM7_Dipole_Debye	6.7272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.538
PM7_LUMO_Energy_ev	-0.251
PM7_COSMO_Area_square_ang	501.25
PM7_COSMO_Volue_cubic_ang	717.14
PM7_Electron_Affinity_ev	0.251
PM7_Ionization_Energy_ev	8.538
PM7_Energy_Gap_ev	8.287
PM7_Global_Hardness_ev	4.1435
PM7_Global_Softness_ev	0.24134186074574634
PM7_Chemical_Potential_ev	-4.3945
PM7_Electronigativity_ev	4.3945
PM7_Back_Donation_Energy_ev	-1.035875
PM7_Electrophilicity_ev	2.3303523892844216
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] 3,4-dimethoxybenzoate
SMILES	c1cc(c(cc1C(=O)OCC(=CC=CC(C2CCC3(C2CC=C(C4C(=O)C=C(C4C3)C)C=O)C)C)C)OC)OC
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(c(c1)OC)OC)C)C
InChI	1/C34H42O6/c1-21(20-40-33(37)24-11-13-30(38-5)31(17-24)39-6)8-7-9-22(2)26-14-15-34(4)18-27-23(3)16-29(36)32(27)25(19-35)10-12-28(26)34/h7-11,13,16-17,19,22,26-28,32H,12,14-15,18,20H2,1-6H3
InChI_3D	1S/C34H42O6/c1-21(20-40-33(37)24-11-13-30(38-5)31(17-24)39-6)8-7-9-22(2)26-14-15-34(4)18-27-23(3)16-29(36)32(27)25(19-35)10-12-28(26)34/h7-11,13,16-17,19,22,26-28,32H,12,14-15,18,20H2,1-6H3/b9-7-,21-8-,25-10-/t22-,26+,27+,28-,32-,34+/m0/s1
AuxInfo	1/0/N:28,30,27,29,31,32,13,14,15,8,1,18,2,19,20,7,3,21,12,33,17,34,10,4,9,25,23,24,11,5,6,22,16,26,36,35,37,38,39,40/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;w8;d7;s7;s9;;s13;w13;s4;w14;s8;;s19;;s9s11;s10s21s22;s18;s19s24;s20s21s24;s10;s17;s26;;;;s17;s15s25s30;d11;d12;d16;s5s31;s6s32;s16s33;s1;s2;s3;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;s31;s32;s32;s32;s33;s33;s34;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-8.1128,-3.674,0;-4.719,-4.3633,0;-5.7069,-4.5183,0;-7.6576,-2.7836,0;-7.4068,-4.3821,0;-5.9418,-5.4904,0;-.8704,-3.5,0;-.0036,-3.0012,0;-1.7357,-2.9987,0;1.7328,-.0038,0;-.0022,-2.0012,0;-4.1301,-3.5552,0;-3.7828,-1.0292,0;-4.7828,-1.0277,0;-6.0811,-2.1333,0;-6.5151,-3.9294,0;-6.6701,-2.9415,0;-4.2851,-2.5673,0;-3.4752,-1.9807,0;-5.0932,-1.9783,0;-8.1103,-1.8919,0;-.8674,-1.5,0;-5.3281,-2.9503,0;-2.1037,-4.3642,0;-2.3886,3.3732,0;.866,3.5104,0;.8646,-1.5025,0;-2.6024,-3.4975,0;-7.5646,-5.3695,0;-5.2174,-6.1798,0;2.5995,.495,0;-2.3856,2.3732,0;0,3.0104,0;1.7313,-1.0038,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-8.6068,-3.7515,0;-4.4584,-4.79,0;-6.4214,-5.6317,0;-.8711,-4,0;.429,-3.2519,0;-1.7349,-2.4987,0;-3.816,-3.9442,0;-3.673,-3.3525,0;-3.2936,-.9259,0;-3.8344,-.5318,0;-4.7299,-.5305,0;-5.2718,-.923,0;-6.0282,-1.6361,0;-6.5477,-1.9535,0;-6.5551,-4.4278,0;-7.0242,-3.2945,0;-4.2843,-2.0673,0;-3.0181,-1.778,0;-7.6644,-1.6656,0;-8.5561,-2.1183,0;-8.3366,-1.4461,0;-1.1181,-1.9326,0;-.6168,-1.0673,0;-1.3001,-1.2494,0;-5.8141,-2.8329,0;-4.8421,-3.0678,0;-5.4455,-3.4364,0;-2.537,-4.6136,0;-1.8543,-4.7976,0;-1.6703,-4.1148,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.114,-1.9359,0;.6152,-1.0691,0;-3.0358,-3.7468,0;
Duplicates	CHEMBL5197644
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197644.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197644.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197644.sdf