CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187726_s0 (102128)

Formula C₃₇H₅₀O₈

MW 622.8

InChIKey FGJNOXMHWXEMHU-LIGWANBTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 100

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 8

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.73

logP 7.286

PSA 141.36

MR 172.37

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -351.94184

PM7_Total_Energy_ev -7583.16082

PM7_Electronic_Energy_ev -90411.15286

PM7_Dipole_Debye 4.55253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.056

PM7_LUMO_Energy_ev -0.55

PM7_COSMO_Area_square_ang 544.15

PM7_COSMO_Volue_cubic_ang 762.12

PM7_Electron_Affinity_ev 0.55

PM7_Ionization_Energy_ev 9.056

PM7_Energy_Gap_ev 8.506

PM7_Global_Hardness_ev 4.253

PM7_Global_Softness_ev 0.2351281448389372

PM7_Chemical_Potential_ev -4.803

PM7_Electronigativity_ev 4.803

PM7_Back_Donation_Energy_ev -1.06325

PM7_Electrophilicity_ev 2.712063131906889

OPENEYE_Name (1~{R},2~{R},5~{R},8~{S},9~{S},10~{S},13~{R},14~{S},15~{R},16~{R},18~{R})-16-(3,4-dihydroxybenzoyl)oxy-8-isopropenyl-1,2,14,17,17-pentamethyl-pentacyclo[11.7.0.0^{2,10}.0^{5,9}.0^{14,18}]icosane-5,15-dicarboxylic acid

SMILES c1cc(c(cc1C(=O)OC2C(C3(C4CCC5C6C(CCC6(CCC5(C4(CCC3C2(C)C)C)C)C(=O)O)C(=C)C)C)C(=O)O)O)O

Canonical_SMILES OC(=O)[C@H]1[C@@H](OC(=O)c2ccc(c(c2)O)O)C([C@H]2[C@]1(C)[C@H]1CC[C@@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@]1([C@H]3[C@H](CC1)C(=C)C)C(=O)O)(C)C

InChI 1/C37H50O8/c1-19(2)21-12-15-37(32(43)44)17-16-34(5)22(27(21)37)9-11-26-35(34,6)14-13-25-33(3,4)29(28(30(40)41)36(25,26)7)45-31(42)20-8-10-23(38)24(39)18-20/h8,10,18,21-22,25-29,38-39H,1,9,11-17H2,2-7H3,(H,40,41)(H,43,44)/f/h40,43H

InChI_3D 1S/C37H50O8/c1-19(2)21-12-15-37(32(43)44)17-16-34(5)22(27(21)37)9-11-26-35(34,6)14-13-25-33(3,4)29(28(30(40)41)36(25,26)7)45-31(42)20-8-10-23(38)24(39)18-20/h8,10,18,21-22,25-29,38-39H,1,9,11-17H2,2-7H3,(H,40,41)(H,43,44)/t21-,22+,25+,26+,27+,28-,29-,34-,35-,36-,37-/m1/s1

AuxInfo 1/1/N:7,32,36,37,33,34,35,1,13,2,14,12,15,18,16,19,17,3,9,4,20,22,5,6,24,23,25,21,26,10,8,11,31,28,29,30,27,41,42,39,43,38,40,44,45/E:(3,4)(40,41)(43,44)/F:7,32,36,37,33,34,35,1,13,2,14,12,15,18,16,19,17,3,9,4,20,22,5,6,24,23,25,21,26,10,8,11,31,28,29,30,27,41,42,43,39,38,44,40,45/E:(3,4)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;d7;;;;;s13;;s12;;s15;s17;s9s12;s10;s13;s14;s15;s20s22;s21;s11s16s17s25;s19s22;s18s23s28;s21s23s24;s24s26;s9;s28;s29;s30;s31;s31;d8;d10;d11;s5;s6;s10;s11;s8s26;s1;s2;s3;s7;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s41;s42;s43;s44;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;8.8989,-4.7138,0;1.7328,-.0038,0;9.643,-4.0457,0;3.4629,-1.3445,0;11.0376,.2753,0;10.2763,-2.2304,0;7.1815,-1.777,0;6.2309,-1.4666,0;5.6114,1.4688,0;10.4856,-1.2525,0;9.4138,.2272,0;6.562,1.1584,0;8.4632,.5376,0;9.2816,-2.3335,0;4.207,-.6765,0;7.9256,-1.1089,0;6.0244,-.4881,0;4.8673,.8007,0;8.8762,-1.4193,0;3.4648,-.0063,0;9.6203,-.7513,0;7.7191,-.1305,0;6.7685,.1799,0;5.0738,-.1777,0;3.8729,.9067,0;10.5936,-4.3561,0;6.975,-.7985,0;5.8179,.4903,0;5.2542,-1.9184,0;4.2392,2.6179,0;2.9223,1.2171,0;1.7313,-1.0038,0;2.5123,-1.0341,0;10.9345,1.27,0;-1.735,2.0001,0;0,3.0104,0;3.6694,-2.323,0;11.9505,-.1328,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;9.0021,-5.203,0;8.4236,-4.5586,0;10.2756,-2.7304,0;10.7735,-2.2834,0;6.9461,-2.2181,0;7.575,-2.0854,0;5.7312,-1.4833,0;6.1606,-1.9616,0;5.8468,1.9099,0;5.2178,1.7772,0;10.9609,-1.4077,0;10.6896,-.796,0;9.9135,.2439,0;9.4841,.7222,0;7.0617,1.1751,0;6.6323,1.6534,0;8.6986,.9787,0;8.0697,.846,0;8.8059,-2.4873,0;4.5003,-1.0814,0;8.2977,-.7749,0;6.3964,-.1541,0;4.5322,.4296,0;8.5411,-1.7904,0;3.1704,-.4103,0;10.7488,-3.8808,0;10.4384,-4.8314,0;11.0689,-4.5113,0;6.641,-.4265,0;7.309,-1.1706,0;6.6029,-1.1326,0;5.9731,.9656,0;5.6627,.015,0;5.3426,.6455,0;4.7568,-1.97,0;5.7515,-1.8669,0;5.3057,-2.4157,0;4.7282,2.5133,0;3.7503,2.7226,0;4.3439,3.1068,0;2.7671,.7418,0;3.0775,1.6924,0;2.447,1.3723,0;-2.1673,1.7489,0;-.433,3.2604,0;3.2973,-2.657,0;12.3555,.1605,0;

Duplicates ChEBI187726_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187726_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187726_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187726_s0.sdf

Formula	C₃₇H₅₀O₈
MW	622.8
InChIKey	FGJNOXMHWXEMHU-LIGWANBTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	100
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	8
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.73
logP	7.286
PSA	141.36
MR	172.37
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-351.94184
PM7_Total_Energy_ev	-7583.16082
PM7_Electronic_Energy_ev	-90411.15286
PM7_Dipole_Debye	4.55253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.056
PM7_LUMO_Energy_ev	-0.55
PM7_COSMO_Area_square_ang	544.15
PM7_COSMO_Volue_cubic_ang	762.12
PM7_Electron_Affinity_ev	0.55
PM7_Ionization_Energy_ev	9.056
PM7_Energy_Gap_ev	8.506
PM7_Global_Hardness_ev	4.253
PM7_Global_Softness_ev	0.2351281448389372
PM7_Chemical_Potential_ev	-4.803
PM7_Electronigativity_ev	4.803
PM7_Back_Donation_Energy_ev	-1.06325
PM7_Electrophilicity_ev	2.712063131906889
OPENEYE_Name	(1~{R},2~{R},5~{R},8~{S},9~{S},10~{S},13~{R},14~{S},15~{R},16~{R},18~{R})-16-(3,4-dihydroxybenzoyl)oxy-8-isopropenyl-1,2,14,17,17-pentamethyl-pentacyclo[11.7.0.0^{2,10}.0^{5,9}.0^{14,18}]icosane-5,15-dicarboxylic acid
SMILES	c1cc(c(cc1C(=O)OC2C(C3(C4CCC5C6C(CCC6(CCC5(C4(CCC3C2(C)C)C)C)C(=O)O)C(=C)C)C)C(=O)O)O)O
Canonical_SMILES	OC(=O)[C@H]1[C@@H](OC(=O)c2ccc(c(c2)O)O)C([C@H]2[C@]1(C)[C@H]1CC[C@@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@]1([C@H]3[C@H](CC1)C(=C)C)C(=O)O)(C)C
InChI	1/C37H50O8/c1-19(2)21-12-15-37(32(43)44)17-16-34(5)22(27(21)37)9-11-26-35(34,6)14-13-25-33(3,4)29(28(30(40)41)36(25,26)7)45-31(42)20-8-10-23(38)24(39)18-20/h8,10,18,21-22,25-29,38-39H,1,9,11-17H2,2-7H3,(H,40,41)(H,43,44)/f/h40,43H
InChI_3D	1S/C37H50O8/c1-19(2)21-12-15-37(32(43)44)17-16-34(5)22(27(21)37)9-11-26-35(34,6)14-13-25-33(3,4)29(28(30(40)41)36(25,26)7)45-31(42)20-8-10-23(38)24(39)18-20/h8,10,18,21-22,25-29,38-39H,1,9,11-17H2,2-7H3,(H,40,41)(H,43,44)/t21-,22+,25+,26+,27+,28-,29-,34-,35-,36-,37-/m1/s1
AuxInfo	1/1/N:7,32,36,37,33,34,35,1,13,2,14,12,15,18,16,19,17,3,9,4,20,22,5,6,24,23,25,21,26,10,8,11,31,28,29,30,27,41,42,39,43,38,40,44,45/E:(3,4)(40,41)(43,44)/F:7,32,36,37,33,34,35,1,13,2,14,12,15,18,16,19,17,3,9,4,20,22,5,6,24,23,25,21,26,10,8,11,31,28,29,30,27,41,42,43,39,38,44,40,45/E:(3,4)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;d7;;;;;s13;;s12;;s15;s17;s9s12;s10;s13;s14;s15;s20s22;s21;s11s16s17s25;s19s22;s18s23s28;s21s23s24;s24s26;s9;s28;s29;s30;s31;s31;d8;d10;d11;s5;s6;s10;s11;s8s26;s1;s2;s3;s7;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s41;s42;s43;s44;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;8.8989,-4.7138,0;1.7328,-.0038,0;9.643,-4.0457,0;3.4629,-1.3445,0;11.0376,.2753,0;10.2763,-2.2304,0;7.1815,-1.777,0;6.2309,-1.4666,0;5.6114,1.4688,0;10.4856,-1.2525,0;9.4138,.2272,0;6.562,1.1584,0;8.4632,.5376,0;9.2816,-2.3335,0;4.207,-.6765,0;7.9256,-1.1089,0;6.0244,-.4881,0;4.8673,.8007,0;8.8762,-1.4193,0;3.4648,-.0063,0;9.6203,-.7513,0;7.7191,-.1305,0;6.7685,.1799,0;5.0738,-.1777,0;3.8729,.9067,0;10.5936,-4.3561,0;6.975,-.7985,0;5.8179,.4903,0;5.2542,-1.9184,0;4.2392,2.6179,0;2.9223,1.2171,0;1.7313,-1.0038,0;2.5123,-1.0341,0;10.9345,1.27,0;-1.735,2.0001,0;0,3.0104,0;3.6694,-2.323,0;11.9505,-.1328,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;9.0021,-5.203,0;8.4236,-4.5586,0;10.2756,-2.7304,0;10.7735,-2.2834,0;6.9461,-2.2181,0;7.575,-2.0854,0;5.7312,-1.4833,0;6.1606,-1.9616,0;5.8468,1.9099,0;5.2178,1.7772,0;10.9609,-1.4077,0;10.6896,-.796,0;9.9135,.2439,0;9.4841,.7222,0;7.0617,1.1751,0;6.6323,1.6534,0;8.6986,.9787,0;8.0697,.846,0;8.8059,-2.4873,0;4.5003,-1.0814,0;8.2977,-.7749,0;6.3964,-.1541,0;4.5322,.4296,0;8.5411,-1.7904,0;3.1704,-.4103,0;10.7488,-3.8808,0;10.4384,-4.8314,0;11.0689,-4.5113,0;6.641,-.4265,0;7.309,-1.1706,0;6.6029,-1.1326,0;5.9731,.9656,0;5.6627,.015,0;5.3426,.6455,0;4.7568,-1.97,0;5.7515,-1.8669,0;5.3057,-2.4157,0;4.7282,2.5133,0;3.7503,2.7226,0;4.3439,3.1068,0;2.7671,.7418,0;3.0775,1.6924,0;2.447,1.3723,0;-2.1673,1.7489,0;-.433,3.2604,0;3.2973,-2.657,0;12.3555,.1605,0;
Duplicates	ChEBI187726_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187726_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187726_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187726_s0.sdf