CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190802_s0 (104690)

Formula C₃₉H₄₀O₁₄

MW 732.74

InChIKey AMUDNADPVPMGHQ-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 -498.79508

PM7_Total_Energy_ev -9463.59894

PM7_Electronic_Energy_ev -101845.68279

PM7_Dipole_Debye 2.42822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.681

PM7_LUMO_Energy_ev -0.975

PM7_COSMO_Area_square_ang 661.43

PM7_COSMO_Volue_cubic_ang 836.9

PM7_Electron_Affinity_ev 0.975

PM7_Ionization_Energy_ev 8.681

PM7_Energy_Gap_ev 7.706

PM7_Global_Hardness_ev 3.853

PM7_Global_Softness_ev 0.2595380223202699

PM7_Chemical_Potential_ev -4.828

PM7_Electronigativity_ev 4.828

PM7_Back_Donation_Energy_ev -0.96325

PM7_Electrophilicity_ev 3.0248616662341035

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-6-[2-[4-[(1~{R},5~{S},6~{S})-6-carboxy-5-(2,4-dihydroxyphenyl)-3-methyl-cyclohex-2-en-1-yl]-3,5-dihydroxy-phenyl]-7-(3-methylbut-2-enyl)benzofuran-6-yl]oxy-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)O)C)O)CC=C(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O

Canonical_SMILES CC(=CCc1c(ccc2c1oc(c2)c1cc(O)c(c(c1)O)[C@@H]1C=C(C)C[C@@H]([C@@H]1C(=O)O)c1ccc(cc1O)O)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)4-7-22-28(52-39-34(46)32(44)33(45)36(53-39)38(49)50)9-5-18-14-29(51-35(18)22)19-12-26(42)31(27(43)13-19)24-11-17(3)10-23(30(24)37(47)48)21-8-6-20(40)15-25(21)41/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)4-7-22-28(52-39-34(46)32(44)33(45)36(53-39)38(49)50)9-5-18-14-29(51-35(18)22)19-12-26(42)31(27(43)13-19)24-11-17(3)10-23(30(24)37(47)48)21-8-6-20(40)15-25(21)41/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+/m1/s1

AuxInfo 1/1/N:37,38,36,23,1,4,39,2,3,27,21,6,7,5,8,24,22,9,10,15,11,13,29,28,19,17,18,16,20,30,12,33,32,34,14,31,25,26,35,44,47,45,46,51,50,52,40,48,41,49,42,53,43/E:(1,2)(12,13)(26,27)(42,43)(47,48)(49,50)/F:37,38,36,23,1,4,39,2,3,27,21,6,7,5,8,24,22,9,10,15,11,13,29,28,19,17,18,16,20,30,12,33,32,34,14,31,25,26,35,44,47,45,46,51,50,52,48,40,49,41,42,53,43/E:(1,2)(12,13)(26,27)(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;s15;s17;s18;s19;s25;s26;s32;s33;s34;s16s35;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;-4.592,2.9683,0;9.5781,1.7826,0;8.0409,.495,0;9.7503,.7922,0;8.9826,.1434,0;-3.0688,2.1067,0;-3.7096,1.3323,0;-3.3584,.396,0;-2.3729,.2262,0;-1.732,1.0007,0;8.4669,3.1093,0;.002,5.0138,0;-.864,3.5138,0;.868,2.5138,0;7.101,-1.364,0;-4.6009,3.9682,0;2.6938,1.3169,0;-2.0768,1.9449,0;12.1227,-3.3288,0;6.2847,-1.2347,0;6.296,2.242,0;12.134,.1479,0;8.5972,-2.2365,0;-5.4536,2.4606,0;-5.2174,.4439,0;-3.348,-1.354,0;-1.5039,-.2686,0;-.8675,1.5032,0;.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;-2.9029,2.5784,0;-4.034,1.7128,0;-3.8501,.3053,0;-2.5415,-.2445,0;-1.4088,.6192,0;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;12.6227,-3.3303,0;6.0334,-1.667,0;6.0466,2.6754,0;11.8846,.5812,0;8.3454,-2.6684,0;-5.8888,2.7068,0;-5.6526,.6901,0;-3.7795,-1.6066,0;-1.5009,-.7686,0;

Duplicates ChEBI190802_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190802_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190802_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190802_s0.sdf

Formula	C₃₉H₄₀O₁₄
MW	732.74
InChIKey	AMUDNADPVPMGHQ-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	-498.79508
PM7_Total_Energy_ev	-9463.59894
PM7_Electronic_Energy_ev	-101845.68279
PM7_Dipole_Debye	2.42822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.681
PM7_LUMO_Energy_ev	-0.975
PM7_COSMO_Area_square_ang	661.43
PM7_COSMO_Volue_cubic_ang	836.9
PM7_Electron_Affinity_ev	0.975
PM7_Ionization_Energy_ev	8.681
PM7_Energy_Gap_ev	7.706
PM7_Global_Hardness_ev	3.853
PM7_Global_Softness_ev	0.2595380223202699
PM7_Chemical_Potential_ev	-4.828
PM7_Electronigativity_ev	4.828
PM7_Back_Donation_Energy_ev	-0.96325
PM7_Electrophilicity_ev	3.0248616662341035
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[2-[4-[(1~{R},5~{S},6~{S})-6-carboxy-5-(2,4-dihydroxyphenyl)-3-methyl-cyclohex-2-en-1-yl]-3,5-dihydroxy-phenyl]-7-(3-methylbut-2-enyl)benzofuran-6-yl]oxy-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)O)C)O)CC=C(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O
Canonical_SMILES	CC(=CCc1c(ccc2c1oc(c2)c1cc(O)c(c(c1)O)[C@@H]1C=C(C)C[C@@H]([C@@H]1C(=O)O)c1ccc(cc1O)O)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)4-7-22-28(52-39-34(46)32(44)33(45)36(53-39)38(49)50)9-5-18-14-29(51-35(18)22)19-12-26(42)31(27(43)13-19)24-11-17(3)10-23(30(24)37(47)48)21-8-6-20(40)15-25(21)41/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)4-7-22-28(52-39-34(46)32(44)33(45)36(53-39)38(49)50)9-5-18-14-29(51-35(18)22)19-12-26(42)31(27(43)13-19)24-11-17(3)10-23(30(24)37(47)48)21-8-6-20(40)15-25(21)41/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+/m1/s1
AuxInfo	1/1/N:37,38,36,23,1,4,39,2,3,27,21,6,7,5,8,24,22,9,10,15,11,13,29,28,19,17,18,16,20,30,12,33,32,34,14,31,25,26,35,44,47,45,46,51,50,52,40,48,41,49,42,53,43/E:(1,2)(12,13)(26,27)(42,43)(47,48)(49,50)/F:37,38,36,23,1,4,39,2,3,27,21,6,7,5,8,24,22,9,10,15,11,13,29,28,19,17,18,16,20,30,12,33,32,34,14,31,25,26,35,44,47,45,46,51,50,52,48,40,49,41,42,53,43/E:(1,2)(12,13)(26,27)(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;s15;s17;s18;s19;s25;s26;s32;s33;s34;s16s35;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;-4.592,2.9683,0;9.5781,1.7826,0;8.0409,.495,0;9.7503,.7922,0;8.9826,.1434,0;-3.0688,2.1067,0;-3.7096,1.3323,0;-3.3584,.396,0;-2.3729,.2262,0;-1.732,1.0007,0;8.4669,3.1093,0;.002,5.0138,0;-.864,3.5138,0;.868,2.5138,0;7.101,-1.364,0;-4.6009,3.9682,0;2.6938,1.3169,0;-2.0768,1.9449,0;12.1227,-3.3288,0;6.2847,-1.2347,0;6.296,2.242,0;12.134,.1479,0;8.5972,-2.2365,0;-5.4536,2.4606,0;-5.2174,.4439,0;-3.348,-1.354,0;-1.5039,-.2686,0;-.8675,1.5032,0;.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;-2.9029,2.5784,0;-4.034,1.7128,0;-3.8501,.3053,0;-2.5415,-.2445,0;-1.4088,.6192,0;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;12.6227,-3.3303,0;6.0334,-1.667,0;6.0466,2.6754,0;11.8846,.5812,0;8.3454,-2.6684,0;-5.8888,2.7068,0;-5.6526,.6901,0;-3.7795,-1.6066,0;-1.5009,-.7686,0;
Duplicates	ChEBI190802_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190802_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190802_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190802_s0.sdf