CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190877_s0 (104761)

Formula C₃₉H₄₀O₁₄

MW 732.74

InChIKey SWJCPYJMYWJAIU-GVPZZKQMNA-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 4.4055

PSA 247.81

MR 190.354

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -506.38029

PM7_Total_Energy_ev -9463.69205

PM7_Electronic_Energy_ev -111514.95616

PM7_Dipole_Debye 3.78746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.434

PM7_LUMO_Energy_ev -0.802

PM7_COSMO_Area_square_ang 613.59

PM7_COSMO_Volue_cubic_ang 862.11

PM7_Electron_Affinity_ev 0.802

PM7_Ionization_Energy_ev 8.434

PM7_Energy_Gap_ev 7.632

PM7_Global_Hardness_ev 3.816

PM7_Global_Softness_ev 0.2620545073375262

PM7_Chemical_Potential_ev -4.618

PM7_Electronigativity_ev 4.618

PM7_Back_Donation_Energy_ev -0.954

PM7_Electrophilicity_ev 2.794277253668763

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

SMILES c1cc(c(c2c1cc(o2)c3cc(c(c(c3)O)C4C=C(CC(C4C(=O)OC5C(C(C(C(O5)C(=O)O)O)O)O)c6ccc(cc6O)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[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)c1ccc(cc1O)O)C

InChI 1/C39H40O14/c1-16(2)4-7-22-25(41)9-5-18-14-29(51-35(18)22)19-12-27(43)31(28(44)13-19)24-11-17(3)10-23(21-8-6-20(40)15-26(21)42)30(24)38(50)53-39-34(47)32(45)33(46)36(52-39)37(48)49/h4-6,8-9,11-15,23-24,30,32-34,36,39-47H,7,10H2,1-3H3,(H,48,49)/f/h48H

InChI_3D 1S/C39H40O14/c1-16(2)4-7-22-25(41)9-5-18-14-29(51-35(18)22)19-12-27(43)31(28(44)13-19)24-11-17(3)10-23(21-8-6-20(40)15-26(21)42)30(24)38(50)53-39-34(47)32(45)33(46)36(52-39)37(48)49/h4-6,8-9,11-15,23-24,30,32-34,36,39-47H,7,10H2,1-3H3,(H,48,49)/t23-,24-,30+,32+,33-,34+,36-,39-/m1/s1

AuxInfo 1/1/N:37,38,36,23,1,4,39,2,3,27,21,6,7,5,8,24,22,9,10,15,11,13,29,28,16,19,17,18,20,30,12,33,32,34,14,31,26,25,35,44,45,48,46,47,51,50,52,41,49,40,42,43,53/E:(1,2)(12,13)(27,28)(43,44)(48,49)/F:37,38,36,23,1,4,39,2,3,27,21,6,7,5,8,24,22,9,10,15,11,13,29,28,16,19,17,18,20,30,12,33,32,34,14,31,26,25,35,44,45,48,46,47,51,50,52,49,41,40,42,43,53/E:(1,2)(12,13)(27,28)(43,44)/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;s16;s17;s18;s19;s26;s32;s33;s34;s25s35;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;10.0571,-5.9631,0;9.5781,1.7826,0;8.0409,.495,0;9.7503,.7922,0;8.9826,.1434,0;9.1977,-4.4386,0;8.4223,-5.0784,0;7.4865,-4.7258,0;7.3181,-3.7401,0;8.0935,-3.1004,0;8.4669,3.1093,0;.002,5.0138,0;-.864,3.5138,0;.868,2.5138,0;7.101,-1.364,0;11.0571,-5.9733,0;2.6938,1.3169,0;9.0372,-3.4464,0;12.1227,-3.3288,0;-.8675,1.5032,0;6.2847,-1.2347,0;6.296,2.242,0;12.134,.1479,0;9.5483,-6.8239,0;7.5319,-6.5849,0;5.7365,-4.7131,0;6.4542,-2.2182,0;8.5972,-2.2365,0;.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;9.6696,-4.2734,0;8.8024,-5.4033,0;7.3951,-5.2174,0;6.8472,-3.9081,0;7.7125,-2.7766,0;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;-1.2998,1.252,0;6.7847,-1.2361,0;6.0466,2.6754,0;11.8846,.5812,0;9.7938,-7.2595,0;7.7775,-7.0204,0;5.4834,-5.1442,0;5.9543,-2.2145,0;

Duplicates ChEBI190877_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190877_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190877_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190877_s0.sdf

Formula	C₃₉H₄₀O₁₄
MW	732.74
InChIKey	SWJCPYJMYWJAIU-GVPZZKQMNA-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	4.4055
PSA	247.81
MR	190.354
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-506.38029
PM7_Total_Energy_ev	-9463.69205
PM7_Electronic_Energy_ev	-111514.95616
PM7_Dipole_Debye	3.78746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.434
PM7_LUMO_Energy_ev	-0.802
PM7_COSMO_Area_square_ang	613.59
PM7_COSMO_Volue_cubic_ang	862.11
PM7_Electron_Affinity_ev	0.802
PM7_Ionization_Energy_ev	8.434
PM7_Energy_Gap_ev	7.632
PM7_Global_Hardness_ev	3.816
PM7_Global_Softness_ev	0.2620545073375262
PM7_Chemical_Potential_ev	-4.618
PM7_Electronigativity_ev	4.618
PM7_Back_Donation_Energy_ev	-0.954
PM7_Electrophilicity_ev	2.794277253668763
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[(1~{S},2~{R},6~{S})-2-[2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-enyl)benzofuran-2-yl]phenyl]-6-(2,4-dihydroxyphenyl)-4-methyl-cyclohex-3-ene-1-carbonyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(c2c1cc(o2)c3cc(c(c(c3)O)C4C=C(CC(C4C(=O)OC5C(C(C(C(O5)C(=O)O)O)O)O)c6ccc(cc6O)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[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)c1ccc(cc1O)O)C
InChI	1/C39H40O14/c1-16(2)4-7-22-25(41)9-5-18-14-29(51-35(18)22)19-12-27(43)31(28(44)13-19)24-11-17(3)10-23(21-8-6-20(40)15-26(21)42)30(24)38(50)53-39-34(47)32(45)33(46)36(52-39)37(48)49/h4-6,8-9,11-15,23-24,30,32-34,36,39-47H,7,10H2,1-3H3,(H,48,49)/f/h48H
InChI_3D	1S/C39H40O14/c1-16(2)4-7-22-25(41)9-5-18-14-29(51-35(18)22)19-12-27(43)31(28(44)13-19)24-11-17(3)10-23(21-8-6-20(40)15-26(21)42)30(24)38(50)53-39-34(47)32(45)33(46)36(52-39)37(48)49/h4-6,8-9,11-15,23-24,30,32-34,36,39-47H,7,10H2,1-3H3,(H,48,49)/t23-,24-,30+,32+,33-,34+,36-,39-/m1/s1
AuxInfo	1/1/N:37,38,36,23,1,4,39,2,3,27,21,6,7,5,8,24,22,9,10,15,11,13,29,28,16,19,17,18,20,30,12,33,32,34,14,31,26,25,35,44,45,48,46,47,51,50,52,41,49,40,42,43,53/E:(1,2)(12,13)(27,28)(43,44)(48,49)/F:37,38,36,23,1,4,39,2,3,27,21,6,7,5,8,24,22,9,10,15,11,13,29,28,16,19,17,18,20,30,12,33,32,34,14,31,26,25,35,44,45,48,46,47,51,50,52,49,41,40,42,43,53/E:(1,2)(12,13)(27,28)(43,44)/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;s16;s17;s18;s19;s26;s32;s33;s34;s25s35;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;10.0571,-5.9631,0;9.5781,1.7826,0;8.0409,.495,0;9.7503,.7922,0;8.9826,.1434,0;9.1977,-4.4386,0;8.4223,-5.0784,0;7.4865,-4.7258,0;7.3181,-3.7401,0;8.0935,-3.1004,0;8.4669,3.1093,0;.002,5.0138,0;-.864,3.5138,0;.868,2.5138,0;7.101,-1.364,0;11.0571,-5.9733,0;2.6938,1.3169,0;9.0372,-3.4464,0;12.1227,-3.3288,0;-.8675,1.5032,0;6.2847,-1.2347,0;6.296,2.242,0;12.134,.1479,0;9.5483,-6.8239,0;7.5319,-6.5849,0;5.7365,-4.7131,0;6.4542,-2.2182,0;8.5972,-2.2365,0;.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;9.6696,-4.2734,0;8.8024,-5.4033,0;7.3951,-5.2174,0;6.8472,-3.9081,0;7.7125,-2.7766,0;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;-1.2998,1.252,0;6.7847,-1.2361,0;6.0466,2.6754,0;11.8846,.5812,0;9.7938,-7.2595,0;7.7775,-7.0204,0;5.4834,-5.1442,0;5.9543,-2.2145,0;
Duplicates	ChEBI190877_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190877_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190877_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190877_s0.sdf