CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194119 (107439)

Formula C₂₅H₂₄O₁₀

MW 484.46

InChIKey NRDKGYVJVVIBTH-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 1.6184

PSA 170.82

MR 122.85

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -360.68868

PM7_Total_Energy_ev -6347.5577

PM7_Electronic_Energy_ev -52211.99341

PM7_Dipole_Debye 3.69781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.3

PM7_LUMO_Energy_ev -0.864

PM7_COSMO_Area_square_ang 486.8

PM7_COSMO_Volue_cubic_ang 549.01

PM7_Electron_Affinity_ev 0.864

PM7_Ionization_Energy_ev 9.3

PM7_Energy_Gap_ev 8.436

PM7_Global_Hardness_ev 4.218

PM7_Global_Softness_ev 0.2370791844476055

PM7_Chemical_Potential_ev -5.082

PM7_Electronigativity_ev 5.082

PM7_Back_Donation_Energy_ev -1.0545

PM7_Electrophilicity_ev 3.0614893314366998

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

SMILES c1cc(ccc1C=CC(=O)OC2CC(CC(C2OC(=O)C=Cc3ccc(cc3)O)O)(C(=O)O)O)O

Canonical_SMILES Oc1ccc(cc1)/C=C/C(=O)O[C@@H]1[C@H](O)C[C@@](C[C@H]1OC(=O)/C=C/c1ccc(cc1)O)(O)C(=O)O

InChI 1/C25H24O10/c26-17-7-1-15(2-8-17)5-11-21(29)34-20-14-25(33,24(31)32)13-19(28)23(20)35-22(30)12-6-16-3-9-18(27)10-4-16/h1-12,19-20,23,26-28,33H,13-14H2,(H,31,32)/f/h31H

InChI_3D 1S/C25H24O10/c26-17-7-1-15(2-8-17)5-11-21(29)34-20-14-25(33,24(31)32)13-19(28)23(20)35-22(30)12-6-16-3-9-18(27)10-4-16/h1-12,19-20,23,26-28,33H,13-14H2,(H,31,32)/b11-5+,12-6+/t19-,20-,23-,25+/m1/s1

AuxInfo 1/1/N:1,2,3,4,13,14,5,6,7,8,15,16,20,21,9,10,11,12,22,23,17,18,24,19,25,29,30,32,26,27,28,31,33,34,35/E:(1,2)(3,4)(7,8)(9,10)(31,32)/F:1,2,3,4,13,14,5,6,7,8,15,16,20,21,9,10,11,12,22,23,17,18,24,19,25,29,30,32,26,27,31,28,33,34,35/E:(1,2)(3,4)(7,8)(9,10)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;w13;w14;s15;s16;;;;s20;s21;s22s23;s19s20s21;d17;d18;d19;s11;s12;s19;s22;s25;s17s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s20;s20;s21;s21;s22;s23;s24;s29;s30;s31;s32;s33;/rC:-.8675,.4975,0;.8675,.4975,0;-4.4524,-5.3179,0;-3.5849,-3.8154,0;-.8675,1.5027,0;.8675,1.5027,0;-5.3229,-4.8153,0;-4.4554,-3.3128,0;;-3.5878,-4.8154,0;0,2.0104,0;-5.3289,-3.8102,0;0,-1,0;-2.7218,-5.3154,0;.866,-1.5,0;-1.8558,-4.8154,0;.866,-2.5,0;-.9897,-5.3154,0;4.885,-6.2226,0;3.0218,-6.2853,0;2.7221,-4.5764,0;2.0317,-6.4589,0;1.7321,-4.75,0;1.3918,-5.6904,0;3.372,-5.3432,0;0,-3,0;-.9897,-6.3154,0;5.7525,-5.7252,0;0,3.0104,0;-6.1949,-3.3102,0;4.8821,-7.2226,0;.5136,-7.3295,0;4.4956,-4.0015,0;1.7321,-3,0;-.1237,-4.8154,0;-1.3001,.2469,0;1.3001,.2469,0;-4.4517,-5.8179,0;-3.1515,-3.566,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.7552,-5.0666,0;-4.454,-2.8128,0;-.433,-1.25,0;-2.7218,-5.8154,0;1.299,-1.25,0;-1.8558,-4.3154,0;3.0203,-6.7853,0;3.5137,-6.3746,0;3.1544,-4.3251,0;2.5507,-4.1067,0;2.2018,-6.9291,0;1.2396,-4.6637,0;1.0697,-6.0728,0;-.433,3.2604,0;-6.6279,-3.5602,0;5.3143,-7.4739,0;.5121,-7.8295,0;4.9881,-4.0878,0;

Duplicates ChEBI194119

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194119.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194119.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194119.sdf

Formula	C₂₅H₂₄O₁₀
MW	484.46
InChIKey	NRDKGYVJVVIBTH-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	1.6184
PSA	170.82
MR	122.85
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-360.68868
PM7_Total_Energy_ev	-6347.5577
PM7_Electronic_Energy_ev	-52211.99341
PM7_Dipole_Debye	3.69781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.3
PM7_LUMO_Energy_ev	-0.864
PM7_COSMO_Area_square_ang	486.8
PM7_COSMO_Volue_cubic_ang	549.01
PM7_Electron_Affinity_ev	0.864
PM7_Ionization_Energy_ev	9.3
PM7_Energy_Gap_ev	8.436
PM7_Global_Hardness_ev	4.218
PM7_Global_Softness_ev	0.2370791844476055
PM7_Chemical_Potential_ev	-5.082
PM7_Electronigativity_ev	5.082
PM7_Back_Donation_Energy_ev	-1.0545
PM7_Electrophilicity_ev	3.0614893314366998
OPENEYE_Name	(1~{S},3~{R},4~{R},5~{R})-1,3-dihydroxy-4,5-bis[[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy]cyclohexanecarboxylic acid
SMILES	c1cc(ccc1C=CC(=O)OC2CC(CC(C2OC(=O)C=Cc3ccc(cc3)O)O)(C(=O)O)O)O
Canonical_SMILES	Oc1ccc(cc1)/C=C/C(=O)O[C@@H]1[C@H](O)C[C@@](C[C@H]1OC(=O)/C=C/c1ccc(cc1)O)(O)C(=O)O
InChI	1/C25H24O10/c26-17-7-1-15(2-8-17)5-11-21(29)34-20-14-25(33,24(31)32)13-19(28)23(20)35-22(30)12-6-16-3-9-18(27)10-4-16/h1-12,19-20,23,26-28,33H,13-14H2,(H,31,32)/f/h31H
InChI_3D	1S/C25H24O10/c26-17-7-1-15(2-8-17)5-11-21(29)34-20-14-25(33,24(31)32)13-19(28)23(20)35-22(30)12-6-16-3-9-18(27)10-4-16/h1-12,19-20,23,26-28,33H,13-14H2,(H,31,32)/b11-5+,12-6+/t19-,20-,23-,25+/m1/s1
AuxInfo	1/1/N:1,2,3,4,13,14,5,6,7,8,15,16,20,21,9,10,11,12,22,23,17,18,24,19,25,29,30,32,26,27,28,31,33,34,35/E:(1,2)(3,4)(7,8)(9,10)(31,32)/F:1,2,3,4,13,14,5,6,7,8,15,16,20,21,9,10,11,12,22,23,17,18,24,19,25,29,30,32,26,27,31,28,33,34,35/E:(1,2)(3,4)(7,8)(9,10)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;w13;w14;s15;s16;;;;s20;s21;s22s23;s19s20s21;d17;d18;d19;s11;s12;s19;s22;s25;s17s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s20;s20;s21;s21;s22;s23;s24;s29;s30;s31;s32;s33;/rC:-.8675,.4975,0;.8675,.4975,0;-4.4524,-5.3179,0;-3.5849,-3.8154,0;-.8675,1.5027,0;.8675,1.5027,0;-5.3229,-4.8153,0;-4.4554,-3.3128,0;;-3.5878,-4.8154,0;0,2.0104,0;-5.3289,-3.8102,0;0,-1,0;-2.7218,-5.3154,0;.866,-1.5,0;-1.8558,-4.8154,0;.866,-2.5,0;-.9897,-5.3154,0;4.885,-6.2226,0;3.0218,-6.2853,0;2.7221,-4.5764,0;2.0317,-6.4589,0;1.7321,-4.75,0;1.3918,-5.6904,0;3.372,-5.3432,0;0,-3,0;-.9897,-6.3154,0;5.7525,-5.7252,0;0,3.0104,0;-6.1949,-3.3102,0;4.8821,-7.2226,0;.5136,-7.3295,0;4.4956,-4.0015,0;1.7321,-3,0;-.1237,-4.8154,0;-1.3001,.2469,0;1.3001,.2469,0;-4.4517,-5.8179,0;-3.1515,-3.566,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.7552,-5.0666,0;-4.454,-2.8128,0;-.433,-1.25,0;-2.7218,-5.8154,0;1.299,-1.25,0;-1.8558,-4.3154,0;3.0203,-6.7853,0;3.5137,-6.3746,0;3.1544,-4.3251,0;2.5507,-4.1067,0;2.2018,-6.9291,0;1.2396,-4.6637,0;1.0697,-6.0728,0;-.433,3.2604,0;-6.6279,-3.5602,0;5.3143,-7.4739,0;.5121,-7.8295,0;4.9881,-4.0878,0;
Duplicates	ChEBI194119
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194119.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194119.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194119.sdf