CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185261_s0 (99905)

Formula C₂₉H₂₈O₁₅

MW 616.53

InChIKey DNZQDZDGNZZGCU-NWSLXUAFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 15

HB_Donor 7

HB_Acceptor 12

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -0.59

logP 1.4453

PSA 254.65

MR 148.019

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -572.52964

PM7_Total_Energy_ev -8369.50376

PM7_Electronic_Energy_ev -81650.93775

PM7_Dipole_Debye 2.279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.069

PM7_LUMO_Energy_ev -1.029

PM7_COSMO_Area_square_ang 524.22

PM7_COSMO_Volue_cubic_ang 695.44

PM7_Electron_Affinity_ev 1.029

PM7_Ionization_Energy_ev 9.069

PM7_Energy_Gap_ev 8.04

PM7_Global_Hardness_ev 4.02

PM7_Global_Softness_ev 0.24875621890547264

PM7_Chemical_Potential_ev -5.049

PM7_Electronigativity_ev 5.049

PM7_Back_Donation_Energy_ev -1.005

PM7_Electrophilicity_ev 3.1706966417910447

OPENEYE_Name (3~{S},5~{R})-4-(3-carboxypropanoyloxy)-3,5-bis[[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxy-cyclohexanecarboxylic acid

SMILES c1cc(c(cc1C=CC(=O)OC2CC(CC(C2OC(=O)CCC(=O)O)OC(=O)C=Cc3ccc(c(c3)O)O)(C(=O)O)O)O)O

Canonical_SMILES O=C(O[C@@H]1[C@@H](OC(=O)/C=C/c2ccc(c(c2)O)O)C[C@](C[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(O)C(=O)O)CCC(=O)O

InChI 1/C29H28O15/c30-17-5-1-15(11-19(17)32)3-8-24(36)42-21-13-29(41,28(39)40)14-22(27(21)44-26(38)10-7-23(34)35)43-25(37)9-4-16-2-6-18(31)20(33)12-16/h1-6,8-9,11-12,21-22,27,30-33,41H,7,10,13-14H2,(H,34,35)(H,39,40)/f/h34,39H

InChI_3D 1S/C29H28O15/c30-17-5-1-15(11-19(17)32)3-8-24(36)42-21-13-29(41,28(39)40)14-22(27(21)44-26(38)10-7-23(34)35)43-25(37)9-4-16-2-6-18(31)20(33)12-16/h1-6,8-9,11-12,21-22,27,30-33,41H,7,10,13-14H2,(H,34,35)(H,39,40)/b8-3+,9-4+/t21-,22+,27+,29+

AuxInfo 1/1/N:1,2,13,14,3,4,28,15,16,29,5,6,22,23,7,8,9,10,11,12,24,25,20,17,18,21,26,19,27,35,36,37,38,33,40,30,31,34,32,39,41,42,43,44/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)(30,31)(32,33)(34,35)(36,37)(39,40)(42,43)/F:1,2,13,14,3,4,28,15,16,29,5,6,22,23,7,8,9,10,11,12,24,25,20,17,18,21,26,19,27,35,36,37,38,40,33,30,31,34,39,32,41,42,43,44/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)(30,31)(32,33)(36,37)(42,43)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8;w13;w14;s15;s16;;;;;;s22;s23;s24s25;s19s22s23;s20;s21s28;d17;d18;d19;d20;d21;s9;s10;s11;s12;s19;s20;s27;s17s24;s18s25;s21s26;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s22;s22;s23;s23;s24;s25;s26;s28;s28;s29;s29;s35;s36;s37;s38;s39;s40;s41;/rC:;10.4164,5.6109,0;-.8675,.4975,0;11.2795,6.1159,0;.8675,1.5027,0;11.2884,4.1108,0;.8675,.4975,0;10.4164,4.6109,0;-.8675,1.5027,0;12.1515,5.6159,0;0,2.0104,0;12.1604,4.6108,0;1.7328,-.0038,0;9.5511,4.1096,0;2.5995,.495,0;9.5525,3.1096,0;3.4648,-.0063,0;8.6872,2.6084,0;7.4806,-2.7353,0;5.3165,5.8029,0;5.3209,2.8029,0;6.4924,-1.1544,0;7.8209,-.0386,0;5.8459,-.3847,0;7.1744,.7312,0;6.1902,.5542,0;7.4832,-.9853,0;5.318,4.8029,0;5.3194,3.8029,0;3.4634,-1.0063,0;7.8205,3.1071,0;8.3459,-3.2365,0;6.1818,6.3042,0;4.4556,2.3017,0;-1.735,2.0001,0;13.0146,6.1209,0;0,3.0104,0;13.0278,4.1133,0;6.6138,-3.234,0;4.4498,6.3017,0;9.2073,-1.2849,0;4.3316,.4925,0;8.6887,1.6084,0;6.1876,2.3042,0;0,-.5,0;9.9827,5.8596,0;-1.3001,.2469,0;11.2773,6.6159,0;1.3012,1.7514,0;11.2883,3.6108,0;1.7321,-.5038,0;9.1177,4.359,0;2.6003,.995,0;9.9859,2.8602,0;6.059,-1.4038,0;6.6618,-1.6249,0;8.255,-.2866,0;8.1414,.3453,0;5.5243,-.7676,0;7.0023,1.2006,0;5.6978,.6412,0;5.818,4.8036,0;4.818,4.8022,0;4.8194,3.8022,0;5.8194,3.8036,0;-2.1673,1.7489,0;13.0117,6.6209,0;-.433,3.2604,0;13.4601,4.3645,0;6.6131,-3.734,0;4.4491,6.8017,0;9.3795,-1.7543,0;

Duplicates ChEBI185261_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185261_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185261_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185261_s0.sdf

Formula	C₂₉H₂₈O₁₅
MW	616.53
InChIKey	DNZQDZDGNZZGCU-NWSLXUAFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	15
HB_Donor	7
HB_Acceptor	12
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-0.59
logP	1.4453
PSA	254.65
MR	148.019
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-572.52964
PM7_Total_Energy_ev	-8369.50376
PM7_Electronic_Energy_ev	-81650.93775
PM7_Dipole_Debye	2.279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.069
PM7_LUMO_Energy_ev	-1.029
PM7_COSMO_Area_square_ang	524.22
PM7_COSMO_Volue_cubic_ang	695.44
PM7_Electron_Affinity_ev	1.029
PM7_Ionization_Energy_ev	9.069
PM7_Energy_Gap_ev	8.04
PM7_Global_Hardness_ev	4.02
PM7_Global_Softness_ev	0.24875621890547264
PM7_Chemical_Potential_ev	-5.049
PM7_Electronigativity_ev	5.049
PM7_Back_Donation_Energy_ev	-1.005
PM7_Electrophilicity_ev	3.1706966417910447
OPENEYE_Name	(3~{S},5~{R})-4-(3-carboxypropanoyloxy)-3,5-bis[[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxy-cyclohexanecarboxylic acid
SMILES	c1cc(c(cc1C=CC(=O)OC2CC(CC(C2OC(=O)CCC(=O)O)OC(=O)C=Cc3ccc(c(c3)O)O)(C(=O)O)O)O)O
Canonical_SMILES	O=C(O[C@@H]1[C@@H](OC(=O)/C=C/c2ccc(c(c2)O)O)C[C@](C[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(O)C(=O)O)CCC(=O)O
InChI	1/C29H28O15/c30-17-5-1-15(11-19(17)32)3-8-24(36)42-21-13-29(41,28(39)40)14-22(27(21)44-26(38)10-7-23(34)35)43-25(37)9-4-16-2-6-18(31)20(33)12-16/h1-6,8-9,11-12,21-22,27,30-33,41H,7,10,13-14H2,(H,34,35)(H,39,40)/f/h34,39H
InChI_3D	1S/C29H28O15/c30-17-5-1-15(11-19(17)32)3-8-24(36)42-21-13-29(41,28(39)40)14-22(27(21)44-26(38)10-7-23(34)35)43-25(37)9-4-16-2-6-18(31)20(33)12-16/h1-6,8-9,11-12,21-22,27,30-33,41H,7,10,13-14H2,(H,34,35)(H,39,40)/b8-3+,9-4+/t21-,22+,27+,29+
AuxInfo	1/1/N:1,2,13,14,3,4,28,15,16,29,5,6,22,23,7,8,9,10,11,12,24,25,20,17,18,21,26,19,27,35,36,37,38,33,40,30,31,34,32,39,41,42,43,44/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)(30,31)(32,33)(34,35)(36,37)(39,40)(42,43)/F:1,2,13,14,3,4,28,15,16,29,5,6,22,23,7,8,9,10,11,12,24,25,20,17,18,21,26,19,27,35,36,37,38,40,33,30,31,34,39,32,41,42,43,44/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)(30,31)(32,33)(36,37)(42,43)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8;w13;w14;s15;s16;;;;;;s22;s23;s24s25;s19s22s23;s20;s21s28;d17;d18;d19;d20;d21;s9;s10;s11;s12;s19;s20;s27;s17s24;s18s25;s21s26;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s22;s22;s23;s23;s24;s25;s26;s28;s28;s29;s29;s35;s36;s37;s38;s39;s40;s41;/rC:;10.4164,5.6109,0;-.8675,.4975,0;11.2795,6.1159,0;.8675,1.5027,0;11.2884,4.1108,0;.8675,.4975,0;10.4164,4.6109,0;-.8675,1.5027,0;12.1515,5.6159,0;0,2.0104,0;12.1604,4.6108,0;1.7328,-.0038,0;9.5511,4.1096,0;2.5995,.495,0;9.5525,3.1096,0;3.4648,-.0063,0;8.6872,2.6084,0;7.4806,-2.7353,0;5.3165,5.8029,0;5.3209,2.8029,0;6.4924,-1.1544,0;7.8209,-.0386,0;5.8459,-.3847,0;7.1744,.7312,0;6.1902,.5542,0;7.4832,-.9853,0;5.318,4.8029,0;5.3194,3.8029,0;3.4634,-1.0063,0;7.8205,3.1071,0;8.3459,-3.2365,0;6.1818,6.3042,0;4.4556,2.3017,0;-1.735,2.0001,0;13.0146,6.1209,0;0,3.0104,0;13.0278,4.1133,0;6.6138,-3.234,0;4.4498,6.3017,0;9.2073,-1.2849,0;4.3316,.4925,0;8.6887,1.6084,0;6.1876,2.3042,0;0,-.5,0;9.9827,5.8596,0;-1.3001,.2469,0;11.2773,6.6159,0;1.3012,1.7514,0;11.2883,3.6108,0;1.7321,-.5038,0;9.1177,4.359,0;2.6003,.995,0;9.9859,2.8602,0;6.059,-1.4038,0;6.6618,-1.6249,0;8.255,-.2866,0;8.1414,.3453,0;5.5243,-.7676,0;7.0023,1.2006,0;5.6978,.6412,0;5.818,4.8036,0;4.818,4.8022,0;4.8194,3.8022,0;5.8194,3.8036,0;-2.1673,1.7489,0;13.0117,6.6209,0;-.433,3.2604,0;13.4601,4.3645,0;6.6131,-3.734,0;4.4491,6.8017,0;9.3795,-1.7543,0;
Duplicates	ChEBI185261_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185261_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185261_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185261_s0.sdf