CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196880 (2539726)

Formula C₃₇H₄₆O₇

MW 602.77

InChIKey UTTNQMKYADOPDP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 93

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 6

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 6.74

logP 7.1204

PSA 88.13

MR 174.178

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.62521

PM7_Total_Energy_ev -7229.88266

PM7_Electronic_Energy_ev -81573.9535

PM7_Dipole_Debye 5.84972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.879

PM7_LUMO_Energy_ev -0.339

PM7_COSMO_Area_square_ang 578.1

PM7_COSMO_Volue_cubic_ang 784.58

PM7_Electron_Affinity_ev 0.339

PM7_Ionization_Energy_ev 8.879

PM7_Energy_Gap_ev 8.54

PM7_Global_Hardness_ev 4.27

PM7_Global_Softness_ev 0.234192037470726

PM7_Chemical_Potential_ev -4.609

PM7_Electronigativity_ev 4.609

PM7_Back_Donation_Energy_ev -1.0675

PM7_Electrophilicity_ev 2.4874567915690866

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-(2,3,4-trimethoxyphenyl)prop-2-enoate

SMILES c1cc(c(c(c1C=CC(=O)OCC(=CC=CC(C2CCC3(C2CC=C(C4C(=O)C=C(C4C3)C)C=O)C)C)C)OC)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)/C=C/c1ccc(c(c1OC)OC)OC)C)C

InChI 1/C37H46O7/c1-23(22-44-33(40)16-13-26-12-15-32(41-5)36(43-7)35(26)42-6)9-8-10-24(2)28-17-18-37(4)20-29-25(3)19-31(39)34(29)27(21-38)11-14-30(28)37/h8-13,15-16,19,21,24,28-30,34H,14,17-18,20,22H2,1-7H3

InChI_3D 1S/C37H46O7/c1-23(22-44-33(40)16-13-26-12-15-32(41-5)36(43-7)35(26)42-6)9-8-10-24(2)28-17-18-37(4)20-29-25(3)19-31(39)34(29)27(21-38)11-14-30(28)37/h8-13,15-16,19,21,24,28-30,34H,14,17-18,20,22H2,1-7H3/b10-8-,16-13+,23-9-,27-11-/t24-,28+,29+,30-,34-,37+/m0/s1

AuxInfo 1/0/N:30,32,29,31,33,34,35,15,16,17,8,1,12,20,2,14,21,22,7,23,13,36,18,37,10,3,9,27,25,26,11,4,19,24,5,6,28,39,38,40,41,42,43,44/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w8;d7;s7;s3;s9;w12;;s15;w15;w16;s14;s8;;s21;;s9s11;s10s23s24;s20;s21s26;s22s23s26;s10;s18;s28;;;;;s18;s17s27s32;d11;d13;d19;s4s33;s5s34;s6s35;s19s36;s1;s2;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;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;8.9616,-11.194,0;7.8617,-7.9101,0;8.4899,-8.6882,0;7.9629,-11.2449,0;9.2218,-10.2284,0;1.7328,-.0038,0;9.4491,-8.4056,0;1.7313,-1.0038,0;5.1896,-5.0088,0;4.3243,-4.5075,0;5.1882,-6.0088,0;4.3258,-3.5075,0;2.5966,-1.505,0;6.8673,-7.8042,0;4.5061,-8.7665,0;5.0048,-9.6332,0;6.6115,-10.2048,0;8.3839,-9.6826,0;7.6058,-10.3108,0;6.0893,-8.4324,0;5.1763,-8.0243,0;5.9833,-9.4267,0;7.417,-12.0827,0;5.1925,-3.0088,0;6.9425,-9.1441,0;6.5547,-5.6447,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;3.4605,-3.0063,0;6.0535,-6.51,0;10.1559,-9.8714,0;9.684,-7.4335,0;3.4634,-1.0063,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;2.5952,-2.505,0;0,-.5,0;-1.3001,.2469,0;9.2757,-11.583,0;8.1009,-7.4711,0;2.1662,.2456,0;9.8113,-8.7503,0;1.298,-1.2531,0;5.623,-4.7594,0;3.891,-4.7569,0;4.7548,-6.2581,0;7.0472,-7.3376,0;6.4632,-7.5097,0;4.1721,-8.3944,0;4.1012,-9.0598,0;4.5478,-9.8359,0;5.1587,-10.109,0;6.1544,-10.4075,0;6.689,-10.6987,0;8.8355,-9.468,0;8.0886,-10.4409,0;5.6559,-8.6817,0;4.7722,-7.7298,0;6.9981,-11.8098,0;7.8359,-12.3557,0;7.1441,-12.5017,0;5.4419,-3.4422,0;4.9432,-2.5754,0;5.6259,-2.7594,0;7.0838,-9.6237,0;6.8012,-8.6645,0;7.4221,-9.0028,0;6.9874,-5.8954,0;6.1221,-5.3941,0;6.8054,-5.2121,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;3.7111,-2.5736,0;3.2099,-3.4389,0;6.4861,-6.7607,0;

Duplicates CHEMBL5196880

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196880.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196880.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196880.sdf

Formula	C₃₇H₄₆O₇
MW	602.77
InChIKey	UTTNQMKYADOPDP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	93
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	6
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	6.74
logP	7.1204
PSA	88.13
MR	174.178
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.62521
PM7_Total_Energy_ev	-7229.88266
PM7_Electronic_Energy_ev	-81573.9535
PM7_Dipole_Debye	5.84972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.879
PM7_LUMO_Energy_ev	-0.339
PM7_COSMO_Area_square_ang	578.1
PM7_COSMO_Volue_cubic_ang	784.58
PM7_Electron_Affinity_ev	0.339
PM7_Ionization_Energy_ev	8.879
PM7_Energy_Gap_ev	8.54
PM7_Global_Hardness_ev	4.27
PM7_Global_Softness_ev	0.234192037470726
PM7_Chemical_Potential_ev	-4.609
PM7_Electronigativity_ev	4.609
PM7_Back_Donation_Energy_ev	-1.0675
PM7_Electrophilicity_ev	2.4874567915690866
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-(2,3,4-trimethoxyphenyl)prop-2-enoate
SMILES	c1cc(c(c(c1C=CC(=O)OCC(=CC=CC(C2CCC3(C2CC=C(C4C(=O)C=C(C4C3)C)C=O)C)C)C)OC)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)/C=C/c1ccc(c(c1OC)OC)OC)C)C
InChI	1/C37H46O7/c1-23(22-44-33(40)16-13-26-12-15-32(41-5)36(43-7)35(26)42-6)9-8-10-24(2)28-17-18-37(4)20-29-25(3)19-31(39)34(29)27(21-38)11-14-30(28)37/h8-13,15-16,19,21,24,28-30,34H,14,17-18,20,22H2,1-7H3
InChI_3D	1S/C37H46O7/c1-23(22-44-33(40)16-13-26-12-15-32(41-5)36(43-7)35(26)42-6)9-8-10-24(2)28-17-18-37(4)20-29-25(3)19-31(39)34(29)27(21-38)11-14-30(28)37/h8-13,15-16,19,21,24,28-30,34H,14,17-18,20,22H2,1-7H3/b10-8-,16-13+,23-9-,27-11-/t24-,28+,29+,30-,34-,37+/m0/s1
AuxInfo	1/0/N:30,32,29,31,33,34,35,15,16,17,8,1,12,20,2,14,21,22,7,23,13,36,18,37,10,3,9,27,25,26,11,4,19,24,5,6,28,39,38,40,41,42,43,44/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w8;d7;s7;s3;s9;w12;;s15;w15;w16;s14;s8;;s21;;s9s11;s10s23s24;s20;s21s26;s22s23s26;s10;s18;s28;;;;;s18;s17s27s32;d11;d13;d19;s4s33;s5s34;s6s35;s19s36;s1;s2;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;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;8.9616,-11.194,0;7.8617,-7.9101,0;8.4899,-8.6882,0;7.9629,-11.2449,0;9.2218,-10.2284,0;1.7328,-.0038,0;9.4491,-8.4056,0;1.7313,-1.0038,0;5.1896,-5.0088,0;4.3243,-4.5075,0;5.1882,-6.0088,0;4.3258,-3.5075,0;2.5966,-1.505,0;6.8673,-7.8042,0;4.5061,-8.7665,0;5.0048,-9.6332,0;6.6115,-10.2048,0;8.3839,-9.6826,0;7.6058,-10.3108,0;6.0893,-8.4324,0;5.1763,-8.0243,0;5.9833,-9.4267,0;7.417,-12.0827,0;5.1925,-3.0088,0;6.9425,-9.1441,0;6.5547,-5.6447,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;3.4605,-3.0063,0;6.0535,-6.51,0;10.1559,-9.8714,0;9.684,-7.4335,0;3.4634,-1.0063,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;2.5952,-2.505,0;0,-.5,0;-1.3001,.2469,0;9.2757,-11.583,0;8.1009,-7.4711,0;2.1662,.2456,0;9.8113,-8.7503,0;1.298,-1.2531,0;5.623,-4.7594,0;3.891,-4.7569,0;4.7548,-6.2581,0;7.0472,-7.3376,0;6.4632,-7.5097,0;4.1721,-8.3944,0;4.1012,-9.0598,0;4.5478,-9.8359,0;5.1587,-10.109,0;6.1544,-10.4075,0;6.689,-10.6987,0;8.8355,-9.468,0;8.0886,-10.4409,0;5.6559,-8.6817,0;4.7722,-7.7298,0;6.9981,-11.8098,0;7.8359,-12.3557,0;7.1441,-12.5017,0;5.4419,-3.4422,0;4.9432,-2.5754,0;5.6259,-2.7594,0;7.0838,-9.6237,0;6.8012,-8.6645,0;7.4221,-9.0028,0;6.9874,-5.8954,0;6.1221,-5.3941,0;6.8054,-5.2121,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;3.7111,-2.5736,0;3.2099,-3.4389,0;6.4861,-6.7607,0;
Duplicates	CHEMBL5196880
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196880.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196880.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196880.sdf