CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2448_t1 (607)

Formula C₃₂H₂₄O₁₄

MW 632.53

InChIKey MGFJRQUGYNFFDQ-LBNMTXBFNA-L

Entry_Date 2023-11-01

Net_Charge -2

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 4

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -1.81

logP 1.3244

PSA 242.26

MR 160.034

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -535.4994

PM7_Total_Energy_ev -8390.36199

PM7_Electronic_Energy_ev -78266.10861

PM7_Dipole_Debye 7.69383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.033

PM7_LUMO_Energy_ev 0.67

PM7_COSMO_Area_square_ang 550.32

PM7_COSMO_Volue_cubic_ang 653.5

PM7_Electron_Affinity_ev -0.67

PM7_Ionization_Energy_ev 4.033

PM7_Energy_Gap_ev 4.703

PM7_Global_Hardness_ev 2.3515

PM7_Global_Softness_ev 0.425260472039124

PM7_Chemical_Potential_ev -1.6815

PM7_Electronigativity_ev 1.6815

PM7_Back_Donation_Energy_ev -0.587875

PM7_Electrophilicity_ev 0.6011997129491814

OPENEYE_Name 2-[(1~{R},3~{S})-8-[(1~{R},3~{S})-3-(carboxylatomethyl)-1-methyl-5,6,9,10-tetraoxo-3,4-dihydro-1~{H}-benzo[g]isochromen-8-yl]-5,6,9,10-tetrahydroxy-1-methyl-3,4-dihydro-1~{H}-benzo[g]isochromen-3-yl]acetate

SMILES c1c(c(c2c(c1O)c(c3c(c2O)C(OC(C3)CC(=O)[O-])C)O)O)c4cc(=O)c5=c(c4=O)c(=O)c6c(c5=O)CC(OC6C)CC(=O)[O-]

Canonical_SMILES OC(=O)C[C@H]1O[C@H](C)c2c(C1)c(O)c1c(c2O)c(O)c(cc1O)c1cc(=O)c2=c(c1=O)c(=O)c1c(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/h7-12,33,39,41,43H,3-6H2,1-2H3,(H,35,36)(H,37,38)/p-2/fC32H24O14/q-2

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/h7-12,33,39,41,43H,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:(35,36)(37,38)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;;;s5;d6;s1d5;s2s6;s3d7;s4s8;s5;s6;s7;s8;d13;s14;d15s17;s16d18;;;s17;s18;s19;s20;s23;s24;s25;s26;s21s27;s22s28;s13;d14;s15;d16;d21;d22;s25s27;s26s28;s9;d10;s11;d12;s21;s22;s1;s2;s23;s23;s24;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s35;s41;s43;/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;2.1648,1.7555,0;3.0356,-2.7549,0;.4349,1.7578,0;1.3005,-2.7535,0;

Duplicates ChEBI2448_t1;ChEBI91020_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2448_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2448_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2448_t1.sdf

Formula	C₃₂H₂₄O₁₄
MW	632.53
InChIKey	MGFJRQUGYNFFDQ-LBNMTXBFNA-L
Entry_Date	2023-11-01
Net_Charge	-2
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	4
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-1.81
logP	1.3244
PSA	242.26
MR	160.034
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-535.4994
PM7_Total_Energy_ev	-8390.36199
PM7_Electronic_Energy_ev	-78266.10861
PM7_Dipole_Debye	7.69383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.033
PM7_LUMO_Energy_ev	0.67
PM7_COSMO_Area_square_ang	550.32
PM7_COSMO_Volue_cubic_ang	653.5
PM7_Electron_Affinity_ev	-0.67
PM7_Ionization_Energy_ev	4.033
PM7_Energy_Gap_ev	4.703
PM7_Global_Hardness_ev	2.3515
PM7_Global_Softness_ev	0.425260472039124
PM7_Chemical_Potential_ev	-1.6815
PM7_Electronigativity_ev	1.6815
PM7_Back_Donation_Energy_ev	-0.587875
PM7_Electrophilicity_ev	0.6011997129491814
OPENEYE_Name	2-[(1~{R},3~{S})-8-[(1~{R},3~{S})-3-(carboxylatomethyl)-1-methyl-5,6,9,10-tetraoxo-3,4-dihydro-1~{H}-benzo[g]isochromen-8-yl]-5,6,9,10-tetrahydroxy-1-methyl-3,4-dihydro-1~{H}-benzo[g]isochromen-3-yl]acetate
SMILES	c1c(c(c2c(c1O)c(c3c(c2O)C(OC(C3)CC(=O)[O-])C)O)O)c4cc(=O)c5=c(c4=O)c(=O)c6c(c5=O)CC(OC6C)CC(=O)[O-]
Canonical_SMILES	OC(=O)C[C@H]1O[C@H](C)c2c(C1)c(O)c1c(c2O)c(O)c(cc1O)c1cc(=O)c2=c(c1=O)c(=O)c1c(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/h7-12,33,39,41,43H,3-6H2,1-2H3,(H,35,36)(H,37,38)/p-2/fC32H24O14/q-2
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/h7-12,33,39,41,43H,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:(35,36)(37,38)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;;;s5;d6;s1d5;s2s6;s3d7;s4s8;s5;s6;s7;s8;d13;s14;d15s17;s16d18;;;s17;s18;s19;s20;s23;s24;s25;s26;s21s27;s22s28;s13;d14;s15;d16;d21;d22;s25s27;s26s28;s9;d10;s11;d12;s21;s22;s1;s2;s23;s23;s24;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s35;s41;s43;/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;2.1648,1.7555,0;3.0356,-2.7549,0;.4349,1.7578,0;1.3005,-2.7535,0;
Duplicates	ChEBI2448_t1;ChEBI91020_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2448_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2448_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2448_t1.sdf