CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31525_s0_p7 (9518)

Formula C₂₃H₂₈NO₈

MW 446.48

InChIKey FBWQZJWDTGIERI-ZJWRFHKSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 1.722

PSA 112.8

MR 116.96

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.6937

PM7_Total_Energy_ev -5744.8112

PM7_Electronic_Energy_ev -52294.8436

PM7_Dipole_Debye 9.08333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.107

PM7_LUMO_Energy_ev -3.826

PM7_COSMO_Area_square_ang 421.46

PM7_COSMO_Volue_cubic_ang 514.51

PM7_Electron_Affinity_ev 3.826

PM7_Ionization_Energy_ev 12.107

PM7_Energy_Gap_ev 8.281

PM7_Global_Hardness_ev 4.1405

PM7_Global_Softness_ev 0.24151672503320856

PM7_Chemical_Potential_ev -7.9665

PM7_Electronigativity_ev 7.9665

PM7_Back_Donation_Energy_ev -1.035125

PM7_Electrophilicity_ev 7.663944239826108

OPENEYE_Name [(1~{R},5~{S},5~{a}~{S},11~{b}~{R},11~{c}~{S})-5-acetoxy-9-methoxy-1-methyl-7-oxo-2,3,5,5~{a},11~{b},11~{c}-hexahydro-1~{H}-isochromeno[3,4-g]indol-1-ium-10-yl] (3~{R})-3-hydroxybutanoate

SMILES c1c2c(cc(c1OC)OC(=O)CC(C)O)C3C4C(=CC(C3OC2=O)OC(=O)C)CC[NH+]4C

Canonical_SMILES COc1cc2C(=O)O[C@H]3[C@H](c2cc1OC(=O)C[C@H](O)C)[C@H]1C(=C[C@@H]3OC(=O)C)CC[N@H+]1C

InChI 1/C23H27NO8/c1-11(25)7-19(27)31-17-9-14-15(10-16(17)29-4)23(28)32-22-18(30-12(2)26)8-13-5-6-24(3)21(13)20(14)22/h8-11,18,20-22,25H,5-7H2,1-4H3/p+1/fC23H28NO8/h24H/q+1

InChI_3D 1S/C23H27NO8/c1-11(25)7-19(27)31-17-9-14-15(10-16(17)29-4)23(28)32-22-18(30-12(2)26)8-13-5-6-24(3)21(13)20(14)22/h8-11,18,20-22,25H,5-7H2,1-4H3/p+1/t11-,18+,20-,21-,22-/m1/s1

AuxInfo 1/1/N:19,18,20,21,12,13,22,7,2,1,23,10,9,4,3,5,6,15,11,14,16,17,8,24,29,26,27,25,31,32,30,28/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;d7;;;s9;s12;s4;s7;s9s14;s14s15;s10;;;;s11;s19s22;s13s16s20;d8;d10;d11;s8s17;s23;s6s11;s5s21;s10s15;s1;s2;s7;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s29;s24;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-1.5,-4.3301,0;-1.5,-.866,0;-.5,-4.3301,0;-4.2803,-4.247,0;3.75,-1.7321,0;.1691,-5.0733,0;1.0827,-4.6665,0;-.5,-2.5981,0;-2,-3.4641,0;0,-3.4641,0;-1.5,-2.5981,0;-4.4539,-3.2622,0;6.75,-1.7321,0;2.7281,-3.672,0;2.5,.866,0;4.75,-1.7321,0;5.75,-1.7321,0;.9781,-3.672,0;-2,0,0;-5.0463,-4.8897,0;3.25,-2.5981,0;-2,-1.7321,0;5.75,-.7321,0;3.25,-.866,0;1.5,.866,0;-3.3406,-4.589,0;-.25,.433,0;1.25,-2.1651,0;-1.75,-4.7631,0;.4191,-5.5063,0;-.2354,-5.3672,0;1.5717,-4.5626,0;1.2372,-5.1421,0;0,-2.5981,0;-2.383,-3.1427,0;-.5,-3.4641,0;-1.25,-2.1651,0;-3.9615,-3.1753,0;-4.9463,-3.349,0;-4.5407,-2.7697,0;6.75,-2.2321,0;6.75,-1.2321,0;7.25,-1.7321,0;2.7281,-3.172,0;2.7281,-4.172,0;3.2281,-3.672,0;2.5,.366,0;2.5,1.366,0;3,.866,0;4.75,-2.2321,0;4.75,-1.2321,0;5.75,-2.2321,0;6.183,-.4821,0;1.0304,-3.1748,0;

Duplicates ChEBI31525_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31525_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31525_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31525_s0_p7.sdf

Formula	C₂₃H₂₈NO₈
MW	446.48
InChIKey	FBWQZJWDTGIERI-ZJWRFHKSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	1.722
PSA	112.8
MR	116.96
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.6937
PM7_Total_Energy_ev	-5744.8112
PM7_Electronic_Energy_ev	-52294.8436
PM7_Dipole_Debye	9.08333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.107
PM7_LUMO_Energy_ev	-3.826
PM7_COSMO_Area_square_ang	421.46
PM7_COSMO_Volue_cubic_ang	514.51
PM7_Electron_Affinity_ev	3.826
PM7_Ionization_Energy_ev	12.107
PM7_Energy_Gap_ev	8.281
PM7_Global_Hardness_ev	4.1405
PM7_Global_Softness_ev	0.24151672503320856
PM7_Chemical_Potential_ev	-7.9665
PM7_Electronigativity_ev	7.9665
PM7_Back_Donation_Energy_ev	-1.035125
PM7_Electrophilicity_ev	7.663944239826108
OPENEYE_Name	[(1~{R},5~{S},5~{a}~{S},11~{b}~{R},11~{c}~{S})-5-acetoxy-9-methoxy-1-methyl-7-oxo-2,3,5,5~{a},11~{b},11~{c}-hexahydro-1~{H}-isochromeno[3,4-g]indol-1-ium-10-yl] (3~{R})-3-hydroxybutanoate
SMILES	c1c2c(cc(c1OC)OC(=O)CC(C)O)C3C4C(=CC(C3OC2=O)OC(=O)C)CC[NH+]4C
Canonical_SMILES	COc1cc2C(=O)O[C@H]3[C@H](c2cc1OC(=O)C[C@H](O)C)[C@H]1C(=C[C@@H]3OC(=O)C)CC[N@H+]1C
InChI	1/C23H27NO8/c1-11(25)7-19(27)31-17-9-14-15(10-16(17)29-4)23(28)32-22-18(30-12(2)26)8-13-5-6-24(3)21(13)20(14)22/h8-11,18,20-22,25H,5-7H2,1-4H3/p+1/fC23H28NO8/h24H/q+1
InChI_3D	1S/C23H27NO8/c1-11(25)7-19(27)31-17-9-14-15(10-16(17)29-4)23(28)32-22-18(30-12(2)26)8-13-5-6-24(3)21(13)20(14)22/h8-11,18,20-22,25H,5-7H2,1-4H3/p+1/t11-,18+,20-,21-,22-/m1/s1
AuxInfo	1/1/N:19,18,20,21,12,13,22,7,2,1,23,10,9,4,3,5,6,15,11,14,16,17,8,24,29,26,27,25,31,32,30,28/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;d7;;;s9;s12;s4;s7;s9s14;s14s15;s10;;;;s11;s19s22;s13s16s20;d8;d10;d11;s8s17;s23;s6s11;s5s21;s10s15;s1;s2;s7;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s29;s24;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-1.5,-4.3301,0;-1.5,-.866,0;-.5,-4.3301,0;-4.2803,-4.247,0;3.75,-1.7321,0;.1691,-5.0733,0;1.0827,-4.6665,0;-.5,-2.5981,0;-2,-3.4641,0;0,-3.4641,0;-1.5,-2.5981,0;-4.4539,-3.2622,0;6.75,-1.7321,0;2.7281,-3.672,0;2.5,.866,0;4.75,-1.7321,0;5.75,-1.7321,0;.9781,-3.672,0;-2,0,0;-5.0463,-4.8897,0;3.25,-2.5981,0;-2,-1.7321,0;5.75,-.7321,0;3.25,-.866,0;1.5,.866,0;-3.3406,-4.589,0;-.25,.433,0;1.25,-2.1651,0;-1.75,-4.7631,0;.4191,-5.5063,0;-.2354,-5.3672,0;1.5717,-4.5626,0;1.2372,-5.1421,0;0,-2.5981,0;-2.383,-3.1427,0;-.5,-3.4641,0;-1.25,-2.1651,0;-3.9615,-3.1753,0;-4.9463,-3.349,0;-4.5407,-2.7697,0;6.75,-2.2321,0;6.75,-1.2321,0;7.25,-1.7321,0;2.7281,-3.172,0;2.7281,-4.172,0;3.2281,-3.672,0;2.5,.366,0;2.5,1.366,0;3,.866,0;4.75,-2.2321,0;4.75,-1.2321,0;5.75,-2.2321,0;6.183,-.4821,0;1.0304,-3.1748,0;
Duplicates	ChEBI31525_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31525_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31525_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31525_s0_p7.sdf