CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187325_s0 (101755)

Formula C₃₉H₄₀O₁₄

MW 732.74

InChIKey ZUDIJRWNTQQLLT-JZOHUPIHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 53

Number_Rings 6

Number_Bonds 98

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 14

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 0.86

logP 4.6201

PSA 247.81

MR 190.503

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -501.23536

PM7_Total_Energy_ev -9463.70518

PM7_Electronic_Energy_ev -102193.01591

PM7_Dipole_Debye 3.33902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.518

PM7_LUMO_Energy_ev -0.901

PM7_COSMO_Area_square_ang 668.57

PM7_COSMO_Volue_cubic_ang 853.73

PM7_Electron_Affinity_ev 0.901

PM7_Ionization_Energy_ev 8.518

PM7_Energy_Gap_ev 7.617

PM7_Global_Hardness_ev 3.8085

PM7_Global_Softness_ev 0.2625705658395694

PM7_Chemical_Potential_ev -4.7095

PM7_Electronigativity_ev 4.7095

PM7_Back_Donation_Energy_ev -0.952125

PM7_Electrophilicity_ev 2.9118275239595643

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{R})-6-[4-[(1~{R},5~{S},6~{R})-6-carboxy-5-[2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-enyl)benzofuran-2-yl]phenyl]-3-methyl-cyclohex-3-en-1-yl]-3-hydroxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(c(c2c1cc(o2)c3cc(c(c(c3)O)C4C=C(CC(C4C(=O)O)c5ccc(cc5O)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)O)CC=C(C)C)O

Canonical_SMILES CC(=CCc1c(O)ccc2c1oc(c2)c1cc(O)c(c(c1)O)[C@H]1C=C(C)C[C@H]([C@H]1C(=O)O)c1ccc(cc1O)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)C

InChI 1/C39H40O14/c1-16(2)4-7-22-25(40)9-5-18-14-29(52-35(18)22)19-12-27(42)31(28(43)13-19)24-11-17(3)10-23(30(24)37(47)48)21-8-6-20(15-26(21)41)51-39-34(46)32(44)33(45)36(53-39)38(49)50/h4-6,8-9,11-15,23-24,30,32-34,36,39-46H,7,10H2,1-3H3,(H,47,48)(H,49,50)/f/h47,49H

InChI_3D 1S/C39H40O14/c1-16(2)4-7-22-25(40)9-5-18-14-29(52-35(18)22)19-12-27(42)31(28(43)13-19)24-11-17(3)10-23(30(24)37(47)48)21-8-6-20(15-26(21)41)51-39-34(46)32(44)33(45)36(53-39)38(49)50/h4-6,8-9,11-15,23-24,30,32-34,36,39-46H,7,10H2,1-3H3,(H,47,48)(H,49,50)/t23-,24-,30+,32+,33-,34-,36-,39-/m0/s1

AuxInfo 1/1/N:37,38,36,23,1,4,39,2,3,27,21,6,7,5,8,24,22,9,10,15,11,13,29,28,16,19,17,18,20,30,12,33,32,34,14,31,25,26,35,44,47,45,46,51,50,52,40,48,41,49,53,42,43/E:(1,2)(12,13)(27,28)(42,43)(47,48)(49,50)/F:37,38,36,23,1,4,39,2,3,27,21,6,7,5,8,24,22,9,10,15,11,13,29,28,16,19,17,18,20,30,12,33,32,34,14,31,25,26,35,44,47,45,46,51,50,52,48,40,49,41,53,42,43/E:(1,2)(12,13)(27,28)(42,43)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1s5;d6s7;s2;;;d9s13;s4d8;s3d13;s6d12;d7s12;s8d11;d5s10;;d21;;d23;;;s22;s12s21;s11s27;s25s28s29;s26;s31;s32;s33;s34;s22;s24;s24;s13s23;d25;d26;s14s20;s31s35;s16;s17;s18;s19;s25;s26;s32;s33;s34;s15s35;s1;s2;s3;s4;s5;s6;s7;s8;s21;s23;s27;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s44;s45;s46;s47;s48;s49;s50;s51;s52;/rC:.868,-.4978,0;10.1238,-1.5918,0;;10.6252,-2.4571,0;2.6938,-.3125,0;4.7871,-.3629,0;4.7896,1.3722,0;12.129,-1.5916,0;1.736,-.0012,0;4.2858,.5024,0;10.6277,-.722,0;6.291,.5026,0;.868,1.5138,0;1.736,1.0058,0;11.6252,-2.4614,0;0,1.0058,0;5.7871,-.3672,0;5.7947,1.3767,0;11.6328,-.7174,0;3.2858,.5023,0;7.8687,1.4853,0;8.6382,2.1241,0;.868,3.5138,0;.002,4.0138,0;8.101,-1.3683,0;12.9551,-5.608,0;9.5781,1.7826,0;8.0409,.495,0;9.7503,.7922,0;8.9826,.1434,0;13.7179,-4.9614,0;14.6621,-4.6166,0;14.8318,-3.631,0;14.0669,-2.9868,0;13.1227,-3.3317,0;8.4669,3.1093,0;.002,5.0138,0;-.864,3.5138,0;.868,2.5138,0;7.101,-1.364,0;12.0137,-5.2707,0;2.6938,1.3169,0;12.9434,-4.3207,0;-.8675,1.5032,0;6.2847,-1.2347,0;6.296,2.242,0;12.134,.1479,0;8.5972,-2.2365,0;13.1337,-6.5919,0;16.4121,-4.6113,0;15.7066,-2.1154,0;13.5668,-2.1209,0;12.1227,-3.3288,0;.8677,-.9978,0;9.6238,-1.5918,0;-.4327,-.2506,0;10.3746,-2.8898,0;2.8483,-.788,0;4.5365,-.7956,0;4.5389,1.8048,0;12.629,-1.5937,0;7.3996,1.6581,0;1.301,3.7638,0;10.0781,1.7818,0;9.6651,2.2749,0;7.951,.0031,0;10.2202,.963,0;9.3655,-.1781,0;13.9692,-5.3936,0;14.7499,-5.1088,0;15.302,-3.8011,0;14.4502,-2.6658,0;13.0363,-2.8392,0;8.9595,3.195,0;7.9743,3.0237,0;8.3812,3.6019,0;.502,5.0138,0;-.498,5.0138,0;.002,5.5138,0;-1.114,3.9468,0;-1.2971,3.2638,0;-.614,3.0808,0;1.368,2.5138,0;.368,2.5138,0;-1.2998,1.252,0;6.0334,-1.667,0;6.0466,2.6754,0;11.8846,.5812,0;8.3454,-2.6684,0;12.7523,-6.9153,0;16.6634,-5.0435,0;16.2066,-2.1153,0;13.8168,-1.6878,0;

Duplicates ChEBI187325_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187325_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187325_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187325_s0.sdf

Formula	C₃₉H₄₀O₁₄
MW	732.74
InChIKey	ZUDIJRWNTQQLLT-JZOHUPIHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	53
Number_Rings	6
Number_Bonds	98
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	14
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	0.86
logP	4.6201
PSA	247.81
MR	190.503
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-501.23536
PM7_Total_Energy_ev	-9463.70518
PM7_Electronic_Energy_ev	-102193.01591
PM7_Dipole_Debye	3.33902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.518
PM7_LUMO_Energy_ev	-0.901
PM7_COSMO_Area_square_ang	668.57
PM7_COSMO_Volue_cubic_ang	853.73
PM7_Electron_Affinity_ev	0.901
PM7_Ionization_Energy_ev	8.518
PM7_Energy_Gap_ev	7.617
PM7_Global_Hardness_ev	3.8085
PM7_Global_Softness_ev	0.2625705658395694
PM7_Chemical_Potential_ev	-4.7095
PM7_Electronigativity_ev	4.7095
PM7_Back_Donation_Energy_ev	-0.952125
PM7_Electrophilicity_ev	2.9118275239595643
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{R})-6-[4-[(1~{R},5~{S},6~{R})-6-carboxy-5-[2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-enyl)benzofuran-2-yl]phenyl]-3-methyl-cyclohex-3-en-1-yl]-3-hydroxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(c2c1cc(o2)c3cc(c(c(c3)O)C4C=C(CC(C4C(=O)O)c5ccc(cc5O)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1c(O)ccc2c1oc(c2)c1cc(O)c(c(c1)O)[C@H]1C=C(C)C[C@H]([C@H]1C(=O)O)c1ccc(cc1O)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)C
InChI	1/C39H40O14/c1-16(2)4-7-22-25(40)9-5-18-14-29(52-35(18)22)19-12-27(42)31(28(43)13-19)24-11-17(3)10-23(30(24)37(47)48)21-8-6-20(15-26(21)41)51-39-34(46)32(44)33(45)36(53-39)38(49)50/h4-6,8-9,11-15,23-24,30,32-34,36,39-46H,7,10H2,1-3H3,(H,47,48)(H,49,50)/f/h47,49H
InChI_3D	1S/C39H40O14/c1-16(2)4-7-22-25(40)9-5-18-14-29(52-35(18)22)19-12-27(42)31(28(43)13-19)24-11-17(3)10-23(30(24)37(47)48)21-8-6-20(15-26(21)41)51-39-34(46)32(44)33(45)36(53-39)38(49)50/h4-6,8-9,11-15,23-24,30,32-34,36,39-46H,7,10H2,1-3H3,(H,47,48)(H,49,50)/t23-,24-,30+,32+,33-,34-,36-,39-/m0/s1
AuxInfo	1/1/N:37,38,36,23,1,4,39,2,3,27,21,6,7,5,8,24,22,9,10,15,11,13,29,28,16,19,17,18,20,30,12,33,32,34,14,31,25,26,35,44,47,45,46,51,50,52,40,48,41,49,53,42,43/E:(1,2)(12,13)(27,28)(42,43)(47,48)(49,50)/F:37,38,36,23,1,4,39,2,3,27,21,6,7,5,8,24,22,9,10,15,11,13,29,28,16,19,17,18,20,30,12,33,32,34,14,31,25,26,35,44,47,45,46,51,50,52,48,40,49,41,53,42,43/E:(1,2)(12,13)(27,28)(42,43)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1s5;d6s7;s2;;;d9s13;s4d8;s3d13;s6d12;d7s12;s8d11;d5s10;;d21;;d23;;;s22;s12s21;s11s27;s25s28s29;s26;s31;s32;s33;s34;s22;s24;s24;s13s23;d25;d26;s14s20;s31s35;s16;s17;s18;s19;s25;s26;s32;s33;s34;s15s35;s1;s2;s3;s4;s5;s6;s7;s8;s21;s23;s27;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s44;s45;s46;s47;s48;s49;s50;s51;s52;/rC:.868,-.4978,0;10.1238,-1.5918,0;;10.6252,-2.4571,0;2.6938,-.3125,0;4.7871,-.3629,0;4.7896,1.3722,0;12.129,-1.5916,0;1.736,-.0012,0;4.2858,.5024,0;10.6277,-.722,0;6.291,.5026,0;.868,1.5138,0;1.736,1.0058,0;11.6252,-2.4614,0;0,1.0058,0;5.7871,-.3672,0;5.7947,1.3767,0;11.6328,-.7174,0;3.2858,.5023,0;7.8687,1.4853,0;8.6382,2.1241,0;.868,3.5138,0;.002,4.0138,0;8.101,-1.3683,0;12.9551,-5.608,0;9.5781,1.7826,0;8.0409,.495,0;9.7503,.7922,0;8.9826,.1434,0;13.7179,-4.9614,0;14.6621,-4.6166,0;14.8318,-3.631,0;14.0669,-2.9868,0;13.1227,-3.3317,0;8.4669,3.1093,0;.002,5.0138,0;-.864,3.5138,0;.868,2.5138,0;7.101,-1.364,0;12.0137,-5.2707,0;2.6938,1.3169,0;12.9434,-4.3207,0;-.8675,1.5032,0;6.2847,-1.2347,0;6.296,2.242,0;12.134,.1479,0;8.5972,-2.2365,0;13.1337,-6.5919,0;16.4121,-4.6113,0;15.7066,-2.1154,0;13.5668,-2.1209,0;12.1227,-3.3288,0;.8677,-.9978,0;9.6238,-1.5918,0;-.4327,-.2506,0;10.3746,-2.8898,0;2.8483,-.788,0;4.5365,-.7956,0;4.5389,1.8048,0;12.629,-1.5937,0;7.3996,1.6581,0;1.301,3.7638,0;10.0781,1.7818,0;9.6651,2.2749,0;7.951,.0031,0;10.2202,.963,0;9.3655,-.1781,0;13.9692,-5.3936,0;14.7499,-5.1088,0;15.302,-3.8011,0;14.4502,-2.6658,0;13.0363,-2.8392,0;8.9595,3.195,0;7.9743,3.0237,0;8.3812,3.6019,0;.502,5.0138,0;-.498,5.0138,0;.002,5.5138,0;-1.114,3.9468,0;-1.2971,3.2638,0;-.614,3.0808,0;1.368,2.5138,0;.368,2.5138,0;-1.2998,1.252,0;6.0334,-1.667,0;6.0466,2.6754,0;11.8846,.5812,0;8.3454,-2.6684,0;12.7523,-6.9153,0;16.6634,-5.0435,0;16.2066,-2.1153,0;13.8168,-1.6878,0;
Duplicates	ChEBI187325_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187325_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187325_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187325_s0.sdf