CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1394 (328)

Formula C₃₅H₂₈O₂₂

MW 800.59

InChIKey IECIGJUPCKCYMX-HMRFDABBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 57

Number_Rings 5

Number_Bonds 89

Rotat_Bonds 26

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 22

HB_Donor 13

HB_Acceptor 18

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -2.88

logP 1.2535

PSA 385.26

MR 182.676

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -816.35653

PM7_Total_Energy_ev -11172.88897

PM7_Electronic_Energy_ev -123203.91436

PM7_Dipole_Debye 5.612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.255

PM7_LUMO_Energy_ev -1.108

PM7_COSMO_Area_square_ang 638.66

PM7_COSMO_Volue_cubic_ang 829.71

PM7_Electron_Affinity_ev 1.108

PM7_Ionization_Energy_ev 9.255

PM7_Energy_Gap_ev 8.147

PM7_Global_Hardness_ev 4.0735

PM7_Global_Softness_ev 0.24548913710568307

PM7_Chemical_Potential_ev -5.1815

PM7_Electronigativity_ev 5.1815

PM7_Back_Donation_Energy_ev -1.018375

PM7_Electrophilicity_ev 3.2954390880078557

OPENEYE_Name (3~{R},5~{R})-4-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-benzoyl]oxy-1-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexanecarboxylic acid

SMILES c1c(cc(c(c1O)O)O)C(=O)Oc2cc(cc(c2O)O)C(=O)OC3C(CC(CC3OC(=O)c4cc(c(c(c4)O)O)O)(C(=O)O)O)OC(=O)c5cc(c(c(c5)O)O)O

Canonical_SMILES O=C(c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)O[C@@H]1[C@H](OC(=O)c2cc(O)c(c(c2)O)O)C[C@@](C[C@H]1OC(=O)c1cc(O)c(c(c1)O)O)(O)C(=O)O

InChI 1/C35H28O22/c36-15-1-11(2-16(37)25(15)43)30(47)54-22-8-14(7-21(42)28(22)46)33(50)57-29-23(55-31(48)12-3-17(38)26(44)18(39)4-12)9-35(53,34(51)52)10-24(29)56-32(49)13-5-19(40)27(45)20(41)6-13/h1-8,23-24,29,36-46,53H,9-10H2,(H,51,52)/f/h51H

InChI_3D 1S/C35H28O22/c36-15-1-11(2-16(37)25(15)43)30(47)54-22-8-14(7-21(42)28(22)46)33(50)57-29-23(55-31(48)12-3-17(38)26(44)18(39)4-12)9-35(53,34(51)52)10-24(29)56-32(49)13-5-19(40)27(45)20(41)6-13/h1-8,23-24,29,36-46,53H,9-10H2,(H,51,52)/t23-,24-,29-,35+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,30,31,9,10,11,12,13,14,15,16,17,18,19,20,32,33,21,22,23,24,34,25,26,27,28,29,35,41,42,43,44,45,46,47,48,49,50,51,36,37,38,39,40,52,53,54,55,56,57/E:(1,2)(3,4,5,6)(9,10)(12,13)(15,16)(17,18,19,20)(23,24)(26,27)(31,32)(36,37)(38,39,40,41)(44,45)(48,49)(51,52)(55,56)/F:1,2,3,4,5,6,7,8,30,31,9,10,11,12,13,14,15,16,17,18,19,20,32,33,21,22,23,24,34,25,26,27,28,29,35,41,42,43,44,45,46,47,48,49,50,51,36,37,38,39,52,40,53,54,55,56,57/E:(1,2)(3,4,5,6)(9,10)(12,13)(15,16)(17,18,19,20)(23,24)(26,27)(31,32)(36,37)(38,39,40,41)(44,45)(48,49)(55,56)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;d1s2;d3s4;d5s6;d7s8;s1;d2;s3;d4;s5;d6;s7;d8;d13s14;d15s16;d17s18;d19s20;s9;s10;s11;s12;;;;s30;s31;s32s33;s29s30s31;d25;d26;d27;d28;d29;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s29;s35;s20s25;s26s32;s27s33;s28s34;s1;s2;s3;s4;s5;s6;s7;s8;s30;s30;s31;s31;s32;s33;s34;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;/rC:-.8675,.4975,0;.8675,.4975,0;3.2518,-9.0073,0;2.3843,-7.5048,0;7.0481,-.1715,0;5.3131,-.1766,0;.875,-4.5051,0;1.738,-3,0;;3.2489,-8.0072,0;6.1821,-.6716,0;1.7381,-4.0001,0;-.8675,1.5027,0;.8675,1.5027,0;2.3813,-9.5099,0;1.5138,-8.0074,0;7.0452,.8337,0;5.3102,.8286,0;.003,-4.0051,0;.866,-2.5,0;0,2.0104,0;1.5079,-9.0125,0;6.1762,1.3388,0;-.0059,-3,0;0,-1,0;4.1149,-7.5072,0;6.1851,-1.6715,0;2.6056,-4.4975,0;8.483,-5.3874,0;6.6199,-5.4556,0;6.3153,-3.7476,0;5.6303,-5.6321,0;5.3257,-3.9241,0;4.9882,-4.8655,0;6.9674,-4.5124,0;-.866,-1.5,0;4.9809,-8.0072,0;7.0526,-2.169,0;2.6085,-5.4975,0;9.349,-4.8874,0;-1.735,2.0001,0;1.735,2.0001,0;2.3843,-10.5099,0;.6492,-7.5049,0;7.9112,1.3337,0;4.4412,1.3235,0;-.8601,-4.5102,0;0,3.0104,0;.6419,-9.5126,0;6.1732,2.3388,0;-.8734,-2.5026,0;8.483,-6.3874,0;8.087,-3.1674,0;.866,-1.5,0;4.1148,-6.5072,0;5.3205,-2.1741,0;3.4701,-3.9949,0;-1.3001,.2469,0;1.3001,.2469,0;3.6852,-9.2566,0;2.385,-7.0048,0;7.4815,-.4208,0;4.8812,-.4285,0;.8772,-5.0051,0;2.1707,-2.7494,0;6.6199,-5.9556,0;7.1122,-5.5434,0;6.7468,-3.495,0;6.1424,-3.2784,0;5.8018,-6.1018,0;4.8329,-3.8392,0;4.6672,-5.2488,0;-2.1673,1.7489,0;1.7365,2.5001,0;2.8181,-10.7586,0;.2155,-7.7536,0;8.3442,1.0837,0;4.4383,1.8235,0;-.8571,-5.0102,0;-.433,3.2604,0;.6419,-10.0126,0;6.6055,2.5901,0;-1.3057,-2.7538,0;8.916,-6.6374,0;8.5797,-3.2523,0;

Duplicates ChEBI1394

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1394.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1394.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1394.sdf

Formula	C₃₅H₂₈O₂₂
MW	800.59
InChIKey	IECIGJUPCKCYMX-HMRFDABBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	57
Number_Rings	5
Number_Bonds	89
Rotat_Bonds	26
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	22
HB_Donor	13
HB_Acceptor	18
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-2.88
logP	1.2535
PSA	385.26
MR	182.676
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-816.35653
PM7_Total_Energy_ev	-11172.88897
PM7_Electronic_Energy_ev	-123203.91436
PM7_Dipole_Debye	5.612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.255
PM7_LUMO_Energy_ev	-1.108
PM7_COSMO_Area_square_ang	638.66
PM7_COSMO_Volue_cubic_ang	829.71
PM7_Electron_Affinity_ev	1.108
PM7_Ionization_Energy_ev	9.255
PM7_Energy_Gap_ev	8.147
PM7_Global_Hardness_ev	4.0735
PM7_Global_Softness_ev	0.24548913710568307
PM7_Chemical_Potential_ev	-5.1815
PM7_Electronigativity_ev	5.1815
PM7_Back_Donation_Energy_ev	-1.018375
PM7_Electrophilicity_ev	3.2954390880078557
OPENEYE_Name	(3~{R},5~{R})-4-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-benzoyl]oxy-1-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexanecarboxylic acid
SMILES	c1c(cc(c(c1O)O)O)C(=O)Oc2cc(cc(c2O)O)C(=O)OC3C(CC(CC3OC(=O)c4cc(c(c(c4)O)O)O)(C(=O)O)O)OC(=O)c5cc(c(c(c5)O)O)O
Canonical_SMILES	O=C(c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)O[C@@H]1[C@H](OC(=O)c2cc(O)c(c(c2)O)O)C[C@@](C[C@H]1OC(=O)c1cc(O)c(c(c1)O)O)(O)C(=O)O
InChI	1/C35H28O22/c36-15-1-11(2-16(37)25(15)43)30(47)54-22-8-14(7-21(42)28(22)46)33(50)57-29-23(55-31(48)12-3-17(38)26(44)18(39)4-12)9-35(53,34(51)52)10-24(29)56-32(49)13-5-19(40)27(45)20(41)6-13/h1-8,23-24,29,36-46,53H,9-10H2,(H,51,52)/f/h51H
InChI_3D	1S/C35H28O22/c36-15-1-11(2-16(37)25(15)43)30(47)54-22-8-14(7-21(42)28(22)46)33(50)57-29-23(55-31(48)12-3-17(38)26(44)18(39)4-12)9-35(53,34(51)52)10-24(29)56-32(49)13-5-19(40)27(45)20(41)6-13/h1-8,23-24,29,36-46,53H,9-10H2,(H,51,52)/t23-,24-,29-,35+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,30,31,9,10,11,12,13,14,15,16,17,18,19,20,32,33,21,22,23,24,34,25,26,27,28,29,35,41,42,43,44,45,46,47,48,49,50,51,36,37,38,39,40,52,53,54,55,56,57/E:(1,2)(3,4,5,6)(9,10)(12,13)(15,16)(17,18,19,20)(23,24)(26,27)(31,32)(36,37)(38,39,40,41)(44,45)(48,49)(51,52)(55,56)/F:1,2,3,4,5,6,7,8,30,31,9,10,11,12,13,14,15,16,17,18,19,20,32,33,21,22,23,24,34,25,26,27,28,29,35,41,42,43,44,45,46,47,48,49,50,51,36,37,38,39,52,40,53,54,55,56,57/E:(1,2)(3,4,5,6)(9,10)(12,13)(15,16)(17,18,19,20)(23,24)(26,27)(31,32)(36,37)(38,39,40,41)(44,45)(48,49)(55,56)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;d1s2;d3s4;d5s6;d7s8;s1;d2;s3;d4;s5;d6;s7;d8;d13s14;d15s16;d17s18;d19s20;s9;s10;s11;s12;;;;s30;s31;s32s33;s29s30s31;d25;d26;d27;d28;d29;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s29;s35;s20s25;s26s32;s27s33;s28s34;s1;s2;s3;s4;s5;s6;s7;s8;s30;s30;s31;s31;s32;s33;s34;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;/rC:-.8675,.4975,0;.8675,.4975,0;3.2518,-9.0073,0;2.3843,-7.5048,0;7.0481,-.1715,0;5.3131,-.1766,0;.875,-4.5051,0;1.738,-3,0;;3.2489,-8.0072,0;6.1821,-.6716,0;1.7381,-4.0001,0;-.8675,1.5027,0;.8675,1.5027,0;2.3813,-9.5099,0;1.5138,-8.0074,0;7.0452,.8337,0;5.3102,.8286,0;.003,-4.0051,0;.866,-2.5,0;0,2.0104,0;1.5079,-9.0125,0;6.1762,1.3388,0;-.0059,-3,0;0,-1,0;4.1149,-7.5072,0;6.1851,-1.6715,0;2.6056,-4.4975,0;8.483,-5.3874,0;6.6199,-5.4556,0;6.3153,-3.7476,0;5.6303,-5.6321,0;5.3257,-3.9241,0;4.9882,-4.8655,0;6.9674,-4.5124,0;-.866,-1.5,0;4.9809,-8.0072,0;7.0526,-2.169,0;2.6085,-5.4975,0;9.349,-4.8874,0;-1.735,2.0001,0;1.735,2.0001,0;2.3843,-10.5099,0;.6492,-7.5049,0;7.9112,1.3337,0;4.4412,1.3235,0;-.8601,-4.5102,0;0,3.0104,0;.6419,-9.5126,0;6.1732,2.3388,0;-.8734,-2.5026,0;8.483,-6.3874,0;8.087,-3.1674,0;.866,-1.5,0;4.1148,-6.5072,0;5.3205,-2.1741,0;3.4701,-3.9949,0;-1.3001,.2469,0;1.3001,.2469,0;3.6852,-9.2566,0;2.385,-7.0048,0;7.4815,-.4208,0;4.8812,-.4285,0;.8772,-5.0051,0;2.1707,-2.7494,0;6.6199,-5.9556,0;7.1122,-5.5434,0;6.7468,-3.495,0;6.1424,-3.2784,0;5.8018,-6.1018,0;4.8329,-3.8392,0;4.6672,-5.2488,0;-2.1673,1.7489,0;1.7365,2.5001,0;2.8181,-10.7586,0;.2155,-7.7536,0;8.3442,1.0837,0;4.4383,1.8235,0;-.8571,-5.0102,0;-.433,3.2604,0;.6419,-10.0126,0;6.6055,2.5901,0;-1.3057,-2.7538,0;8.916,-6.6374,0;8.5797,-3.2523,0;
Duplicates	ChEBI1394
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1394.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1394.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1394.sdf