CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184831_s0 (99522)

Formula C₃₀H₃₄O₁₄

MW 618.59

InChIKey NINKPIHNOOQXAA-YLHGWYNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 14

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 1.42

logP 1.2814

PSA 208.49

MR 150.134

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -527.91542

PM7_Total_Energy_ev -8277.25857

PM7_Electronic_Energy_ev -84702.21402

PM7_Dipole_Debye 6.43549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.127

PM7_LUMO_Energy_ev -0.87

PM7_COSMO_Area_square_ang 577.78

PM7_COSMO_Volue_cubic_ang 708.31

PM7_Electron_Affinity_ev 0.87

PM7_Ionization_Energy_ev 9.127

PM7_Energy_Gap_ev 8.257

PM7_Global_Hardness_ev 4.1285

PM7_Global_Softness_ev 0.24221872350732712

PM7_Chemical_Potential_ev -4.9985

PM7_Electronigativity_ev 4.9985

PM7_Back_Donation_Energy_ev -1.032125

PM7_Electrophilicity_ev 3.025917675911348

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[(2~{S})-2-(3-methylbut-2-enoyloxy)-2-[(8~{S},9~{S})-9-(3-methylbut-2-enoyloxy)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propoxy]tetrahydropyran-2-carboxylic acid

SMILES c1cc2c(c3c1ccc(=O)o3)C(C(O2)C(C)(COC4C(C(C(C(O4)C(=O)O)O)O)O)OC(=O)C=C(C)C)OC(=O)C=C(C)C

Canonical_SMILES CC(=CC(=O)O[C@]([C@H]1Oc2c([C@@H]1OC(=O)C=C(C)C)c1oc(=O)ccc1cc2)(CO[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)C)C

InChI 1/C30H34O14/c1-13(2)10-18(32)42-25-20-16(8-6-15-7-9-17(31)41-24(15)20)40-27(25)30(5,44-19(33)11-14(3)4)12-39-29-23(36)21(34)22(35)26(43-29)28(37)38/h6-11,21-23,25-27,29,34-36H,12H2,1-5H3,(H,37,38)/f/h37H

InChI_3D 1S/C30H34O14/c1-13(2)10-18(32)42-25-20-16(8-6-15-7-9-17(31)41-24(15)20)40-27(25)30(5,44-19(33)11-14(3)4)12-39-29-23(36)21(34)22(35)26(43-29)28(37)38/h6-11,21-23,25-27,29,34-36H,12H2,1-5H3,(H,37,38)/t21-,22+,23-,25-,26+,27-,29-,30-/m0/s1

AuxInfo 1/1/N:24,25,26,27,28,1,7,2,8,10,11,29,12,13,3,5,9,14,15,4,20,19,21,6,17,18,22,16,23,30,31,32,33,40,39,41,34,38,44,36,35,42,37,43/E:(1,2)(3,4)(37,38)/F:24,25,26,27,28,1,7,2,8,10,11,29,12,13,3,5,9,14,15,4,20,19,21,6,17,18,22,16,23,30,31,32,33,40,39,41,38,34,44,36,35,42,37,43/E:(1,2)(3,4)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;;d10;d11;s10;s11;;s4;s16;s18;s19;s20;s17;s21;s12;s12;s13;s13;;;s22s28s29;d9;d14;d15;d16;s6s9;s5s22;s18s23;s16;s19;s20;s21;s14s17;s15s30;s23s29;s1;s2;s7;s8;s10;s11;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s38;s39;s40;s41;/rC:2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;.8679,-.4978,0;;0,1.0056,0;-.3238,3.7087,0;3.7942,6.9372,0;-.7276,4.6236,0;4.5395,7.604,0;.6704,3.601,0;3.999,5.9584,0;7.4377,2.8193,0;2.814,2.4976,0;8.0496,3.6102,0;8.9017,4.1435,0;8.8631,5.1428,0;7.9811,5.6142,0;3.817,2.5999,0;7.1291,5.0809,0;-.1372,5.4307,0;-1.7218,4.7313,0;4.3346,8.5828,0;5.4895,7.2919,0;2.4798,4.108,0;4.4374,4.5176,0;3.4586,4.3128,0;-.8675,1.5031,0;1.2608,4.4081,0;4.9491,5.6464,0;6.4468,2.9538,0;.8679,1.5134,0;4.224,1.6775,0;7.159,4.0762,0;7.8166,1.8939,0;10.6124,4.512,0;9.4042,6.8071,0;7.3121,6.3575,0;1.0742,2.6861,0;3.2538,5.2916,0;5.4162,4.7224,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4327,-.2506,0;-.619,3.3051,0;3.3192,7.0932,0;2.8156,2.9976,0;8.3852,3.2396,0;9.0898,3.6803,0;9.3583,5.0741,0;8.2894,6.0078,0;4.293,2.7529,0;6.9423,5.5447,0;.2664,5.1355,0;-.5408,5.7259,0;.158,5.8342,0;-1.6679,5.2284,0;-1.7756,4.2342,0;-2.2189,4.7851,0;3.8452,8.4803,0;4.824,8.6852,0;4.2322,9.0722,0;5.6455,7.767,0;5.3335,6.8169,0;5.9646,7.1359,0;2.5822,3.6186,0;2.3774,4.5974,0;1.9904,4.0056,0;4.335,5.007,0;4.5398,4.0282,0;7.5107,1.4984,0;10.948,4.1413,0;9.8933,6.9109,0;7.4667,6.833,0;

Duplicates ChEBI184831_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184831_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184831_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184831_s0.sdf

Formula	C₃₀H₃₄O₁₄
MW	618.59
InChIKey	NINKPIHNOOQXAA-YLHGWYNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	14
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	1.42
logP	1.2814
PSA	208.49
MR	150.134
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-527.91542
PM7_Total_Energy_ev	-8277.25857
PM7_Electronic_Energy_ev	-84702.21402
PM7_Dipole_Debye	6.43549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.127
PM7_LUMO_Energy_ev	-0.87
PM7_COSMO_Area_square_ang	577.78
PM7_COSMO_Volue_cubic_ang	708.31
PM7_Electron_Affinity_ev	0.87
PM7_Ionization_Energy_ev	9.127
PM7_Energy_Gap_ev	8.257
PM7_Global_Hardness_ev	4.1285
PM7_Global_Softness_ev	0.24221872350732712
PM7_Chemical_Potential_ev	-4.9985
PM7_Electronigativity_ev	4.9985
PM7_Back_Donation_Energy_ev	-1.032125
PM7_Electrophilicity_ev	3.025917675911348
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[(2~{S})-2-(3-methylbut-2-enoyloxy)-2-[(8~{S},9~{S})-9-(3-methylbut-2-enoyloxy)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1cc2c(c3c1ccc(=O)o3)C(C(O2)C(C)(COC4C(C(C(C(O4)C(=O)O)O)O)O)OC(=O)C=C(C)C)OC(=O)C=C(C)C
Canonical_SMILES	CC(=CC(=O)O[C@]([C@H]1Oc2c([C@@H]1OC(=O)C=C(C)C)c1oc(=O)ccc1cc2)(CO[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)C)C
InChI	1/C30H34O14/c1-13(2)10-18(32)42-25-20-16(8-6-15-7-9-17(31)41-24(15)20)40-27(25)30(5,44-19(33)11-14(3)4)12-39-29-23(36)21(34)22(35)26(43-29)28(37)38/h6-11,21-23,25-27,29,34-36H,12H2,1-5H3,(H,37,38)/f/h37H
InChI_3D	1S/C30H34O14/c1-13(2)10-18(32)42-25-20-16(8-6-15-7-9-17(31)41-24(15)20)40-27(25)30(5,44-19(33)11-14(3)4)12-39-29-23(36)21(34)22(35)26(43-29)28(37)38/h6-11,21-23,25-27,29,34-36H,12H2,1-5H3,(H,37,38)/t21-,22+,23-,25-,26+,27-,29-,30-/m0/s1
AuxInfo	1/1/N:24,25,26,27,28,1,7,2,8,10,11,29,12,13,3,5,9,14,15,4,20,19,21,6,17,18,22,16,23,30,31,32,33,40,39,41,34,38,44,36,35,42,37,43/E:(1,2)(3,4)(37,38)/F:24,25,26,27,28,1,7,2,8,10,11,29,12,13,3,5,9,14,15,4,20,19,21,6,17,18,22,16,23,30,31,32,33,40,39,41,38,34,44,36,35,42,37,43/E:(1,2)(3,4)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;;d10;d11;s10;s11;;s4;s16;s18;s19;s20;s17;s21;s12;s12;s13;s13;;;s22s28s29;d9;d14;d15;d16;s6s9;s5s22;s18s23;s16;s19;s20;s21;s14s17;s15s30;s23s29;s1;s2;s7;s8;s10;s11;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s38;s39;s40;s41;/rC:2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;.8679,-.4978,0;;0,1.0056,0;-.3238,3.7087,0;3.7942,6.9372,0;-.7276,4.6236,0;4.5395,7.604,0;.6704,3.601,0;3.999,5.9584,0;7.4377,2.8193,0;2.814,2.4976,0;8.0496,3.6102,0;8.9017,4.1435,0;8.8631,5.1428,0;7.9811,5.6142,0;3.817,2.5999,0;7.1291,5.0809,0;-.1372,5.4307,0;-1.7218,4.7313,0;4.3346,8.5828,0;5.4895,7.2919,0;2.4798,4.108,0;4.4374,4.5176,0;3.4586,4.3128,0;-.8675,1.5031,0;1.2608,4.4081,0;4.9491,5.6464,0;6.4468,2.9538,0;.8679,1.5134,0;4.224,1.6775,0;7.159,4.0762,0;7.8166,1.8939,0;10.6124,4.512,0;9.4042,6.8071,0;7.3121,6.3575,0;1.0742,2.6861,0;3.2538,5.2916,0;5.4162,4.7224,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4327,-.2506,0;-.619,3.3051,0;3.3192,7.0932,0;2.8156,2.9976,0;8.3852,3.2396,0;9.0898,3.6803,0;9.3583,5.0741,0;8.2894,6.0078,0;4.293,2.7529,0;6.9423,5.5447,0;.2664,5.1355,0;-.5408,5.7259,0;.158,5.8342,0;-1.6679,5.2284,0;-1.7756,4.2342,0;-2.2189,4.7851,0;3.8452,8.4803,0;4.824,8.6852,0;4.2322,9.0722,0;5.6455,7.767,0;5.3335,6.8169,0;5.9646,7.1359,0;2.5822,3.6186,0;2.3774,4.5974,0;1.9904,4.0056,0;4.335,5.007,0;4.5398,4.0282,0;7.5107,1.4984,0;10.948,4.1413,0;9.8933,6.9109,0;7.4667,6.833,0;
Duplicates	ChEBI184831_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184831_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184831_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184831_s0.sdf