CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194152_t1 (107465)

Formula C₁₇H₁₀NO₈

MW 356.27

InChIKey PADIFGYTAXNCRK-ZXPCGITBNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 37

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 3.5655

PSA 131.04

MR 91.8133

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.04211

PM7_Total_Energy_ev -4768.61397

PM7_Electronic_Energy_ev -34401.4658

PM7_Dipole_Debye 19.8053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.402

PM7_LUMO_Energy_ev 1.185

PM7_COSMO_Area_square_ang 316.69

PM7_COSMO_Volue_cubic_ang 361.15

PM7_Electron_Affinity_ev -1.185

PM7_Ionization_Energy_ev 5.402

PM7_Energy_Gap_ev 6.587

PM7_Global_Hardness_ev 3.2935

PM7_Global_Softness_ev 0.3036283588887202

PM7_Chemical_Potential_ev -2.1085

PM7_Electronigativity_ev 2.1085

PM7_Back_Donation_Energy_ev -0.823375

PM7_Electrophilicity_ev 0.6749312661302566

OPENEYE_Name 10-hydroxy-8-methoxy-6-nitro-naphtho[1,2-e][1,3]benzodioxole-5-carboxylate

SMILES c1c2c(cc(cc2OC)O)c3c(c1N(=O)=O)c(cc4c3OCO4)C(=O)[O-]

Canonical_SMILES COc1cc(O)cc2c1cc(N(=O)=O)c1c2c2OCOc2cc1C(=O)O

InChI 1/C17H11NO8/c1-24-12-3-7(19)2-9-8(12)4-11(18(22)23)14-10(17(20)21)5-13-16(15(9)14)26-6-25-13/h2-5,19H,6H2,1H3,(H,20,21)/p-1/fC17H10NO8/q-1

InChI_3D 1S/C17H11NO8/c1-24-12-3-7(19)2-9-8(12)4-11(18(22)23)14-10(17(20)21)5-13-16(15(9)14)26-6-25-13/h2-5,19H,6H2,1H3,(H,20,21)

AuxInfo 1/1/N:17,2,4,1,3,16,13,5,6,9,10,14,11,8,7,12,15,18,24,20,25,19,21,26,22,23/E:(20,21)(22,23)/F:m/E:m/CRV:18.5/rA:36nCCCCCCCCCCCCCCCCCNOOOOOOO-OHHHHHHHHHH/rB:;;;d1;s2s5;d6;s7;d3s8;s1d8;s3;s7d11;d2s4;d4s5;s9;;;s10;d18;d15;d18;s11s16;s12s16;s13;s15;s14s17;s1;s2;s3;s4;s16;s16;s17;s17;s17;s24;/rC:;-.5,-2.5981,0;3,-1.7321,0;-2,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,-1.7321,0;1.5,-.866,0;2.5,-.866,0;1,0,0;2.5,-2.5981,0;1.5,-2.5981,0;-1.5,-2.5981,0;-1.5,-.866,0;3.375,.6495,0;2,-4.1369,0;-1.875,1.5155,0;1.5,.866,0;1,1.7321,0;4.375,.6495,0;2.5,.866,0;2.809,-3.5491,0;1.191,-3.5491,0;-2,-3.4641,0;2.875,1.5155,0;-2.375,.6495,0;-.25,.433,0;-.25,-3.0311,0;3.5,-1.7321,0;-2.5,-1.7321,0;2.3346,-4.5085,0;1.6654,-4.5085,0;-1.442,1.2655,0;-2.308,1.7655,0;-1.625,1.9486,0;-1.75,-3.8971,0;

Duplicates ChEBI194152_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194152_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194152_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194152_t1.sdf

Formula	C₁₇H₁₀NO₈
MW	356.27
InChIKey	PADIFGYTAXNCRK-ZXPCGITBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	37
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	3.5655
PSA	131.04
MR	91.8133
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.04211
PM7_Total_Energy_ev	-4768.61397
PM7_Electronic_Energy_ev	-34401.4658
PM7_Dipole_Debye	19.8053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.402
PM7_LUMO_Energy_ev	1.185
PM7_COSMO_Area_square_ang	316.69
PM7_COSMO_Volue_cubic_ang	361.15
PM7_Electron_Affinity_ev	-1.185
PM7_Ionization_Energy_ev	5.402
PM7_Energy_Gap_ev	6.587
PM7_Global_Hardness_ev	3.2935
PM7_Global_Softness_ev	0.3036283588887202
PM7_Chemical_Potential_ev	-2.1085
PM7_Electronigativity_ev	2.1085
PM7_Back_Donation_Energy_ev	-0.823375
PM7_Electrophilicity_ev	0.6749312661302566
OPENEYE_Name	10-hydroxy-8-methoxy-6-nitro-naphtho[1,2-e][1,3]benzodioxole-5-carboxylate
SMILES	c1c2c(cc(cc2OC)O)c3c(c1N(=O)=O)c(cc4c3OCO4)C(=O)[O-]
Canonical_SMILES	COc1cc(O)cc2c1cc(N(=O)=O)c1c2c2OCOc2cc1C(=O)O
InChI	1/C17H11NO8/c1-24-12-3-7(19)2-9-8(12)4-11(18(22)23)14-10(17(20)21)5-13-16(15(9)14)26-6-25-13/h2-5,19H,6H2,1H3,(H,20,21)/p-1/fC17H10NO8/q-1
InChI_3D	1S/C17H11NO8/c1-24-12-3-7(19)2-9-8(12)4-11(18(22)23)14-10(17(20)21)5-13-16(15(9)14)26-6-25-13/h2-5,19H,6H2,1H3,(H,20,21)
AuxInfo	1/1/N:17,2,4,1,3,16,13,5,6,9,10,14,11,8,7,12,15,18,24,20,25,19,21,26,22,23/E:(20,21)(22,23)/F:m/E:m/CRV:18.5/rA:36nCCCCCCCCCCCCCCCCCNOOOOOOO-OHHHHHHHHHH/rB:;;;d1;s2s5;d6;s7;d3s8;s1d8;s3;s7d11;d2s4;d4s5;s9;;;s10;d18;d15;d18;s11s16;s12s16;s13;s15;s14s17;s1;s2;s3;s4;s16;s16;s17;s17;s17;s24;/rC:;-.5,-2.5981,0;3,-1.7321,0;-2,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,-1.7321,0;1.5,-.866,0;2.5,-.866,0;1,0,0;2.5,-2.5981,0;1.5,-2.5981,0;-1.5,-2.5981,0;-1.5,-.866,0;3.375,.6495,0;2,-4.1369,0;-1.875,1.5155,0;1.5,.866,0;1,1.7321,0;4.375,.6495,0;2.5,.866,0;2.809,-3.5491,0;1.191,-3.5491,0;-2,-3.4641,0;2.875,1.5155,0;-2.375,.6495,0;-.25,.433,0;-.25,-3.0311,0;3.5,-1.7321,0;-2.5,-1.7321,0;2.3346,-4.5085,0;1.6654,-4.5085,0;-1.442,1.2655,0;-2.308,1.7655,0;-1.625,1.9486,0;-1.75,-3.8971,0;
Duplicates	ChEBI194152_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194152_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194152_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194152_t1.sdf