CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2548_p7 (661)

Formula C₁₉H₂₄NO₅

MW 346.4

InChIKey OXFLPPXWFHSXSK-LZCAWDCNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 2.5213

PSA 58.43

MR 96.7702

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.4188

PM7_Total_Energy_ev -4312.44941

PM7_Electronic_Energy_ev -36286.89267

PM7_Dipole_Debye 12.71559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.047

PM7_LUMO_Energy_ev -3.709

PM7_COSMO_Area_square_ang 340.03

PM7_COSMO_Volue_cubic_ang 413.04

PM7_Electron_Affinity_ev 3.709

PM7_Ionization_Energy_ev 12.047

PM7_Energy_Gap_ev 8.338

PM7_Global_Hardness_ev 4.169

PM7_Global_Softness_ev 0.23986567522187574

PM7_Chemical_Potential_ev -7.878

PM7_Electronigativity_ev 7.878

PM7_Back_Donation_Energy_ev -1.04225

PM7_Electrophilicity_ev 7.443377788438474

OPENEYE_Name (1~{S},5~{a}~{R},11~{b}~{S},11~{c}~{S})-8,9,10-trimethoxy-1-methyl-2,3,5,5~{a},11~{b},11~{c}-hexahydro-1~{H}-isochromeno[3,4-g]indol-1-ium-7-one

SMILES c1c2c(c(c(c1OC)OC)OC)C(=O)OC3C2C4C(=CC3)CC[NH+]4C

Canonical_SMILES COc1cc2c(c(c1OC)OC)C(=O)O[C@H]1[C@@H]2[C@H]2C(=CC1)CC[N@@H+]2C

InChI 1/C19H23NO5/c1-20-8-7-10-5-6-12-14(16(10)20)11-9-13(22-2)17(23-3)18(24-4)15(11)19(21)25-12/h5,9,12,14,16H,6-8H2,1-4H3/p+1/fC19H24NO5/h20H/q+1

InChI_3D 1S/C19H23NO5/c1-20-8-7-10-5-6-12-14(16(10)20)11-9-13(22-2)17(23-3)18(24-4)15(11)19(21)25-12/h5,9,12,14,16H,6-8H2,1-4H3/p+1/t12-,14-,16-/m1/s1

AuxInfo 1/1/N:16,17,19,18,7,10,11,12,1,9,3,15,4,13,2,14,6,5,8,20,21,23,25,24,22/F:m/rA:49cCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s2;d7;s7;s9;s11;s3;s9s13;s10s13;;;;;s12s14s16;d8;s8s15;s4s17;s5s18;s6s19;s1;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;0,1.7321,0;-.5,.866,0;1,0,0;1,1.7321,0;1.5,.866,0;-3.5,.866,0;-.5,2.5981,0;-3,0,0;-3,1.7321,0;-3.309,-.9511,0;-2.5,-1.5388,0;-1.5,.866,0;-2,0,0;-2,1.7321,0;-.816,-2.4666,0;2.5,-.866,0;1.375,4.1136,0;3.75,1.732,0;-1.691,-.9511,0;0,3.4641,0;-1.5,2.5981,0;1.5,-.866,0;1.875,3.2476,0;3.25,.866,0;-.25,-.433,0;-4,.866,0;-3.4698,1.9031,0;-2.9132,2.2245,0;-3.559,-1.3841,0;-3.7658,-.7477,0;-2.1654,-1.9104,0;-2.8346,-1.9104,0;-2,.866,0;-1.5027,-.0523,0;-1.5,1.7321,0;-1.249,-2.7166,0;-.566,-2.8996,0;-.383,-2.2166,0;2.5,-.366,0;2.5,-1.366,0;3,-.866,0;1.808,4.3636,0;1.125,4.5466,0;.942,3.8636,0;3.317,1.982,0;4.183,1.482,0;4,2.1651,0;-1.2342,-.7477,0;

Duplicates ChEBI2548_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2548_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2548_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2548_p7.sdf

Formula	C₁₉H₂₄NO₅
MW	346.4
InChIKey	OXFLPPXWFHSXSK-LZCAWDCNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	2.5213
PSA	58.43
MR	96.7702
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.4188
PM7_Total_Energy_ev	-4312.44941
PM7_Electronic_Energy_ev	-36286.89267
PM7_Dipole_Debye	12.71559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.047
PM7_LUMO_Energy_ev	-3.709
PM7_COSMO_Area_square_ang	340.03
PM7_COSMO_Volue_cubic_ang	413.04
PM7_Electron_Affinity_ev	3.709
PM7_Ionization_Energy_ev	12.047
PM7_Energy_Gap_ev	8.338
PM7_Global_Hardness_ev	4.169
PM7_Global_Softness_ev	0.23986567522187574
PM7_Chemical_Potential_ev	-7.878
PM7_Electronigativity_ev	7.878
PM7_Back_Donation_Energy_ev	-1.04225
PM7_Electrophilicity_ev	7.443377788438474
OPENEYE_Name	(1~{S},5~{a}~{R},11~{b}~{S},11~{c}~{S})-8,9,10-trimethoxy-1-methyl-2,3,5,5~{a},11~{b},11~{c}-hexahydro-1~{H}-isochromeno[3,4-g]indol-1-ium-7-one
SMILES	c1c2c(c(c(c1OC)OC)OC)C(=O)OC3C2C4C(=CC3)CC[NH+]4C
Canonical_SMILES	COc1cc2c(c(c1OC)OC)C(=O)O[C@H]1[C@@H]2[C@H]2C(=CC1)CC[N@@H+]2C
InChI	1/C19H23NO5/c1-20-8-7-10-5-6-12-14(16(10)20)11-9-13(22-2)17(23-3)18(24-4)15(11)19(21)25-12/h5,9,12,14,16H,6-8H2,1-4H3/p+1/fC19H24NO5/h20H/q+1
InChI_3D	1S/C19H23NO5/c1-20-8-7-10-5-6-12-14(16(10)20)11-9-13(22-2)17(23-3)18(24-4)15(11)19(21)25-12/h5,9,12,14,16H,6-8H2,1-4H3/p+1/t12-,14-,16-/m1/s1
AuxInfo	1/1/N:16,17,19,18,7,10,11,12,1,9,3,15,4,13,2,14,6,5,8,20,21,23,25,24,22/F:m/rA:49cCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s2;d7;s7;s9;s11;s3;s9s13;s10s13;;;;;s12s14s16;d8;s8s15;s4s17;s5s18;s6s19;s1;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;0,1.7321,0;-.5,.866,0;1,0,0;1,1.7321,0;1.5,.866,0;-3.5,.866,0;-.5,2.5981,0;-3,0,0;-3,1.7321,0;-3.309,-.9511,0;-2.5,-1.5388,0;-1.5,.866,0;-2,0,0;-2,1.7321,0;-.816,-2.4666,0;2.5,-.866,0;1.375,4.1136,0;3.75,1.732,0;-1.691,-.9511,0;0,3.4641,0;-1.5,2.5981,0;1.5,-.866,0;1.875,3.2476,0;3.25,.866,0;-.25,-.433,0;-4,.866,0;-3.4698,1.9031,0;-2.9132,2.2245,0;-3.559,-1.3841,0;-3.7658,-.7477,0;-2.1654,-1.9104,0;-2.8346,-1.9104,0;-2,.866,0;-1.5027,-.0523,0;-1.5,1.7321,0;-1.249,-2.7166,0;-.566,-2.8996,0;-.383,-2.2166,0;2.5,-.366,0;2.5,-1.366,0;3,-.866,0;1.808,4.3636,0;1.125,4.5466,0;.942,3.8636,0;3.317,1.982,0;4.183,1.482,0;4,2.1651,0;-1.2342,-.7477,0;
Duplicates	ChEBI2548_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2548_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2548_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2548_p7.sdf