CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2448_t0 (606)

Formula C₃₂H₂₆O₁₄

MW 634.55

InChIKey VTIKDEXOEJDMJP-YESWCKIVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 14

HB_Donor 6

HB_Acceptor 12

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.65

logP 2.8314

PSA 242.26

MR 154.742

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -521.74842

PM7_Total_Energy_ev -8416.23161

PM7_Electronic_Energy_ev -79125.3275

PM7_Dipole_Debye 1.26035

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.398

PM7_LUMO_Energy_ev -2.467

PM7_COSMO_Area_square_ang 552.38

PM7_COSMO_Volue_cubic_ang 660.29

PM7_Electron_Affinity_ev 2.467

PM7_Ionization_Energy_ev 9.398

PM7_Energy_Gap_ev 6.931

PM7_Global_Hardness_ev 3.4655

PM7_Global_Softness_ev 0.28855864954552013

PM7_Chemical_Potential_ev -5.9325

PM7_Electronigativity_ev 5.9325

PM7_Back_Donation_Energy_ev -0.866375

PM7_Electrophilicity_ev 5.077846811426922

OPENEYE_Name 2-[(1~{R},3~{S})-8-[(1~{R},3~{S})-3-(carboxymethyl)-6,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1~{H}-benzo[g]isochromen-8-yl]-6,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1~{H}-benzo[g]isochromen-3-yl]acetic acid

SMILES c1c(c(c2c(c1O)C(=O)C3=C(C2=O)C(OC(C3)CC(=O)O)C)O)c4cc(c5c(c4O)C(=O)C6=C(C5=O)CC(OC6C)CC(=O)O)O

Canonical_SMILES OC(=O)C[C@H]1O[C@H](C)C2=C(C1)C(=O)c1c(C2=O)c(O)c(cc1O)c1cc(O)c2c(c1O)C(=O)C1=C(C2=O)C[C@H](O[C@@H]1C)CC(=O)O

InChI 1/C32H26O14/c1-9-21-15(3-11(45-9)5-19(35)36)29(41)23-17(33)7-13(27(39)25(23)31(21)43)14-8-18(34)24-26(28(14)40)32(44)22-10(2)46-12(6-20(37)38)4-16(22)30(24)42/h7-12,33-34,39-40H,3-6H2,1-2H3,(H,35,36)(H,37,38)/f/h35,37H

InChI_3D 1S/C32H26O14/c1-9-21-15(3-11(45-9)5-19(35)36)29(41)23-17(33)7-13(27(39)25(23)31(21)43)14-8-18(34)24-26(28(14)40)32(44)22-10(2)46-12(6-20(37)38)4-16(22)30(24)42/h7-12,33-34,39-40H,3-6H2,1-2H3,(H,35,36)(H,37,38)/t9-,10-,11+,12+/m1/s1

AuxInfo 1/1/N:29,30,23,24,31,32,1,2,25,26,27,28,3,4,17,18,9,10,21,22,19,20,5,6,7,8,11,12,13,14,15,16,41,42,37,45,38,46,43,44,33,34,35,36,39,40/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36,37,38)(39,40)(41,42)(43,44)(45,46)/gE:(1,2)/F:29,30,23,24,31,32,1,2,25,26,27,28,3,4,17,18,9,10,21,22,19,20,5,6,7,8,11,12,13,14,15,16,41,42,45,37,46,38,43,44,33,34,35,36,39,40/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,37)(36,38)(39,40)(41,42)(43,44)(45,46)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;;;s5;s6;s1d5;s2d6;s3d7;s4d8;s5;s6;s7;s8;s13;s14;s15d17;s16d18;;;s17;s18;s19;s20;s23;s24;s25;s26;s21s27;s22s28;d13;d14;d15;d16;d21;d22;s25s27;s26s28;s9;s10;s11;s12;s21;s22;s1;s2;s23;s23;s24;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s41;s42;s43;s44;s45;s46;/rC:;-1.7376,-1.0065,0;0,-1.0056,0;-.8653,-1.5068,0;1.7358,0,0;-2.6012,-2.5122,0;1.7371,-1.0056,0;-1.7296,-3.0137,0;.8679,.5078,0;-2.6099,-1.5067,0;.8679,-1.5034,0;-.8653,-2.5074,0;2.6012,.5067,0;-3.4713,-3.0108,0;2.6038,-1.5045,0;-1.728,-4.0137,0;3.4735,.0022,0;-3.4677,-4.0185,0;3.4738,-1.0059,0;-2.5934,-4.5203,0;7.9235,-.4755,0;-5.2674,-8.1163,0;4.3415,.5093,0;-4.3395,-4.5191,0;4.3422,-1.5069,0;-2.5909,-5.5229,0;5.2154,.0028,0;-4.3349,-5.5292,0;5.4651,-2.8491,0;-2.2448,-6.4611,0;6.9387,-.3016,0;-4.9283,-7.1755,0;2.5985,1.5067,0;-4.3375,-2.5109,0;2.6028,-2.5045,0;-.8601,-4.5104,0;8.2652,-1.4153,0;-4.6222,-8.8803,0;5.2158,-1.0053,0;-3.4606,-6.0311,0;.8679,1.5078,0;-3.4774,-1.0092,0;.8676,-2.5034,0;.0023,-3.0046,0;8.5665,.2903,0;-6.2516,-8.293,0;-.4337,.2487,0;-1.7376,-.5065,0;4.019,.8914,0;4.6627,.8925,0;-4.5105,-4.0493,0;-4.8317,-4.607,0;4.0206,-1.8897,0;-2.0988,-5.4343,0;5.3869,.4725,0;-4.8276,-5.4442,0;5.8486,-2.5283,0;5.0816,-3.17,0;5.7859,-3.2326,0;-2.7139,-6.6341,0;-1.7757,-6.288,0;-2.0718,-6.9302,0;6.8518,-.794,0;7.0257,.1908,0;-4.4579,-7.345,0;-5.3987,-7.006,0;.4349,1.7578,0;-3.4788,-.5092,0;1.3005,-2.7535,0;.0039,-3.5046,0;9.0589,.2034,0;-6.4211,-8.7634,0;

Duplicates ChEBI2448_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2448_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2448_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2448_t0.sdf

Formula	C₃₂H₂₆O₁₄
MW	634.55
InChIKey	VTIKDEXOEJDMJP-YESWCKIVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	14
HB_Donor	6
HB_Acceptor	12
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.65
logP	2.8314
PSA	242.26
MR	154.742
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-521.74842
PM7_Total_Energy_ev	-8416.23161
PM7_Electronic_Energy_ev	-79125.3275
PM7_Dipole_Debye	1.26035
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.398
PM7_LUMO_Energy_ev	-2.467
PM7_COSMO_Area_square_ang	552.38
PM7_COSMO_Volue_cubic_ang	660.29
PM7_Electron_Affinity_ev	2.467
PM7_Ionization_Energy_ev	9.398
PM7_Energy_Gap_ev	6.931
PM7_Global_Hardness_ev	3.4655
PM7_Global_Softness_ev	0.28855864954552013
PM7_Chemical_Potential_ev	-5.9325
PM7_Electronigativity_ev	5.9325
PM7_Back_Donation_Energy_ev	-0.866375
PM7_Electrophilicity_ev	5.077846811426922
OPENEYE_Name	2-[(1~{R},3~{S})-8-[(1~{R},3~{S})-3-(carboxymethyl)-6,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1~{H}-benzo[g]isochromen-8-yl]-6,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1~{H}-benzo[g]isochromen-3-yl]acetic acid
SMILES	c1c(c(c2c(c1O)C(=O)C3=C(C2=O)C(OC(C3)CC(=O)O)C)O)c4cc(c5c(c4O)C(=O)C6=C(C5=O)CC(OC6C)CC(=O)O)O
Canonical_SMILES	OC(=O)C[C@H]1O[C@H](C)C2=C(C1)C(=O)c1c(C2=O)c(O)c(cc1O)c1cc(O)c2c(c1O)C(=O)C1=C(C2=O)C[C@H](O[C@@H]1C)CC(=O)O
InChI	1/C32H26O14/c1-9-21-15(3-11(45-9)5-19(35)36)29(41)23-17(33)7-13(27(39)25(23)31(21)43)14-8-18(34)24-26(28(14)40)32(44)22-10(2)46-12(6-20(37)38)4-16(22)30(24)42/h7-12,33-34,39-40H,3-6H2,1-2H3,(H,35,36)(H,37,38)/f/h35,37H
InChI_3D	1S/C32H26O14/c1-9-21-15(3-11(45-9)5-19(35)36)29(41)23-17(33)7-13(27(39)25(23)31(21)43)14-8-18(34)24-26(28(14)40)32(44)22-10(2)46-12(6-20(37)38)4-16(22)30(24)42/h7-12,33-34,39-40H,3-6H2,1-2H3,(H,35,36)(H,37,38)/t9-,10-,11+,12+/m1/s1
AuxInfo	1/1/N:29,30,23,24,31,32,1,2,25,26,27,28,3,4,17,18,9,10,21,22,19,20,5,6,7,8,11,12,13,14,15,16,41,42,37,45,38,46,43,44,33,34,35,36,39,40/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36,37,38)(39,40)(41,42)(43,44)(45,46)/gE:(1,2)/F:29,30,23,24,31,32,1,2,25,26,27,28,3,4,17,18,9,10,21,22,19,20,5,6,7,8,11,12,13,14,15,16,41,42,45,37,46,38,43,44,33,34,35,36,39,40/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,37)(36,38)(39,40)(41,42)(43,44)(45,46)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;;;s5;s6;s1d5;s2d6;s3d7;s4d8;s5;s6;s7;s8;s13;s14;s15d17;s16d18;;;s17;s18;s19;s20;s23;s24;s25;s26;s21s27;s22s28;d13;d14;d15;d16;d21;d22;s25s27;s26s28;s9;s10;s11;s12;s21;s22;s1;s2;s23;s23;s24;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s41;s42;s43;s44;s45;s46;/rC:;-1.7376,-1.0065,0;0,-1.0056,0;-.8653,-1.5068,0;1.7358,0,0;-2.6012,-2.5122,0;1.7371,-1.0056,0;-1.7296,-3.0137,0;.8679,.5078,0;-2.6099,-1.5067,0;.8679,-1.5034,0;-.8653,-2.5074,0;2.6012,.5067,0;-3.4713,-3.0108,0;2.6038,-1.5045,0;-1.728,-4.0137,0;3.4735,.0022,0;-3.4677,-4.0185,0;3.4738,-1.0059,0;-2.5934,-4.5203,0;7.9235,-.4755,0;-5.2674,-8.1163,0;4.3415,.5093,0;-4.3395,-4.5191,0;4.3422,-1.5069,0;-2.5909,-5.5229,0;5.2154,.0028,0;-4.3349,-5.5292,0;5.4651,-2.8491,0;-2.2448,-6.4611,0;6.9387,-.3016,0;-4.9283,-7.1755,0;2.5985,1.5067,0;-4.3375,-2.5109,0;2.6028,-2.5045,0;-.8601,-4.5104,0;8.2652,-1.4153,0;-4.6222,-8.8803,0;5.2158,-1.0053,0;-3.4606,-6.0311,0;.8679,1.5078,0;-3.4774,-1.0092,0;.8676,-2.5034,0;.0023,-3.0046,0;8.5665,.2903,0;-6.2516,-8.293,0;-.4337,.2487,0;-1.7376,-.5065,0;4.019,.8914,0;4.6627,.8925,0;-4.5105,-4.0493,0;-4.8317,-4.607,0;4.0206,-1.8897,0;-2.0988,-5.4343,0;5.3869,.4725,0;-4.8276,-5.4442,0;5.8486,-2.5283,0;5.0816,-3.17,0;5.7859,-3.2326,0;-2.7139,-6.6341,0;-1.7757,-6.288,0;-2.0718,-6.9302,0;6.8518,-.794,0;7.0257,.1908,0;-4.4579,-7.345,0;-5.3987,-7.006,0;.4349,1.7578,0;-3.4788,-.5092,0;1.3005,-2.7535,0;.0039,-3.5046,0;9.0589,.2034,0;-6.4211,-8.7634,0;
Duplicates	ChEBI2448_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2448_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2448_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2448_t0.sdf