CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187255_p7 (2529152)

Formula C₂₃H₁₈NO₅

MW 388.4

InChIKey MAFUIPQDHRVYNW-PWPZVMRINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 3.3672

PSA 100.42

MR 112.127

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.12493

PM7_Total_Energy_ev -4723.27865

PM7_Electronic_Energy_ev -37976.72567

PM7_Dipole_Debye 5.44251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.965

PM7_LUMO_Energy_ev -4.224

PM7_COSMO_Area_square_ang 380.95

PM7_COSMO_Volue_cubic_ang 434.58

PM7_Electron_Affinity_ev 4.224

PM7_Ionization_Energy_ev 11.965

PM7_Energy_Gap_ev 7.741

PM7_Global_Hardness_ev 3.8705

PM7_Global_Softness_ev 0.258364552383413

PM7_Chemical_Potential_ev -8.0945

PM7_Electronigativity_ev 8.0945

PM7_Back_Donation_Energy_ev -0.967625

PM7_Electrophilicity_ev 8.464142907893038

OPENEYE_Name benzyl-[(3,8-dihydroxy-6-oxo-benzofuro[3,2-c]chromen-7-yl)methyl]ammonium

SMILES c1ccc(cc1)C[NH2+]Cc2c3c4c(c5ccc(cc5oc4=O)O)oc3ccc2O

Canonical_SMILES Oc1ccc2c(c1)oc(=O)c1c2oc2c1c(C[NH2+]Cc1ccccc1)c(cc2)O

InChI 1/C23H17NO5/c25-14-6-7-15-19(10-14)29-23(27)21-20-16(12-24-11-13-4-2-1-3-5-13)17(26)8-9-18(20)28-22(15)21/h1-10,24-26H,11-12H2/p+1/fC23H18NO5/h24H/q+1

InChI_3D 1S/C23H17NO5/c25-14-6-7-15-19(10-14)29-23(27)21-20-16(12-24-11-13-4-2-1-3-5-13)17(26)8-9-18(20)28-22(15)21/h1-10,24-26H,11-12H2/p+1

AuxInfo 1/1/N:1,2,3,5,6,8,4,9,7,10,22,23,14,18,12,15,19,16,17,11,13,20,21,24,28,29,25,26,27/E:(2,3)(4,5)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d4;d7;;;s4;s11;d5s6;s11;s7d11;s10d12;s8d10;s9d15;s12d13;s13;s14;s15;s22s23;d21;s16s20;s17s21;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s28;s29;s24;/rC:-5.2253,-9.0448,0;-6.0935,-8.5484,0;-4.3585,-8.5462,0;-1.7411,-.0096,0;-6.0948,-7.5432,0;-4.3598,-7.541,0;-5.232,-1.0097,0;-.8777,.4982,0;-6.1103,-1.5144,0;.0037,-1.0053,0;-4.3605,-2.5303,0;-1.7353,-1.0096,0;-2.6094,-2.5281,0;-5.228,-7.0344,0;-5.2332,-3.0344,0;-4.3573,-1.5169,0;-.8632,-1.5101,0;;-6.1086,-2.5318,0;-2.6075,-1.5147,0;-1.7342,-3.0343,0;-5.2293,-6.0344,0;-5.2319,-4.0344,0;-5.2306,-5.0344,0;-1.735,-4.0343,0;-3.489,-1.0017,0;-.8564,-2.5285,0;.8633,.5048,0;-6.9736,-3.0336,0;-5.2247,-9.5448,0;-6.5258,-8.7996,0;-3.9255,-8.7962,0;-2.1758,.2374,0;-6.5289,-7.2951,0;-3.9264,-7.2917,0;-5.231,-.5097,0;-.8815,.9982,0;-6.5433,-1.2643,0;.4376,-1.2537,0;-5.7293,-6.0351,0;-4.7293,-6.0337,0;-4.7319,-4.0337,0;-5.7319,-4.0351,0;-5.7306,-5.0351,0;.8605,1.0048,0;-6.9726,-3.5336,0;-4.7306,-5.0337,0;

Duplicates CHEMBL5187255_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187255_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187255_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187255_p7.sdf

Formula	C₂₃H₁₈NO₅
MW	388.4
InChIKey	MAFUIPQDHRVYNW-PWPZVMRINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	3.3672
PSA	100.42
MR	112.127
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.12493
PM7_Total_Energy_ev	-4723.27865
PM7_Electronic_Energy_ev	-37976.72567
PM7_Dipole_Debye	5.44251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.965
PM7_LUMO_Energy_ev	-4.224
PM7_COSMO_Area_square_ang	380.95
PM7_COSMO_Volue_cubic_ang	434.58
PM7_Electron_Affinity_ev	4.224
PM7_Ionization_Energy_ev	11.965
PM7_Energy_Gap_ev	7.741
PM7_Global_Hardness_ev	3.8705
PM7_Global_Softness_ev	0.258364552383413
PM7_Chemical_Potential_ev	-8.0945
PM7_Electronigativity_ev	8.0945
PM7_Back_Donation_Energy_ev	-0.967625
PM7_Electrophilicity_ev	8.464142907893038
OPENEYE_Name	benzyl-[(3,8-dihydroxy-6-oxo-benzofuro[3,2-c]chromen-7-yl)methyl]ammonium
SMILES	c1ccc(cc1)C[NH2+]Cc2c3c4c(c5ccc(cc5oc4=O)O)oc3ccc2O
Canonical_SMILES	Oc1ccc2c(c1)oc(=O)c1c2oc2c1c(C[NH2+]Cc1ccccc1)c(cc2)O
InChI	1/C23H17NO5/c25-14-6-7-15-19(10-14)29-23(27)21-20-16(12-24-11-13-4-2-1-3-5-13)17(26)8-9-18(20)28-22(15)21/h1-10,24-26H,11-12H2/p+1/fC23H18NO5/h24H/q+1
InChI_3D	1S/C23H17NO5/c25-14-6-7-15-19(10-14)29-23(27)21-20-16(12-24-11-13-4-2-1-3-5-13)17(26)8-9-18(20)28-22(15)21/h1-10,24-26H,11-12H2/p+1
AuxInfo	1/1/N:1,2,3,5,6,8,4,9,7,10,22,23,14,18,12,15,19,16,17,11,13,20,21,24,28,29,25,26,27/E:(2,3)(4,5)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d4;d7;;;s4;s11;d5s6;s11;s7d11;s10d12;s8d10;s9d15;s12d13;s13;s14;s15;s22s23;d21;s16s20;s17s21;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s28;s29;s24;/rC:-5.2253,-9.0448,0;-6.0935,-8.5484,0;-4.3585,-8.5462,0;-1.7411,-.0096,0;-6.0948,-7.5432,0;-4.3598,-7.541,0;-5.232,-1.0097,0;-.8777,.4982,0;-6.1103,-1.5144,0;.0037,-1.0053,0;-4.3605,-2.5303,0;-1.7353,-1.0096,0;-2.6094,-2.5281,0;-5.228,-7.0344,0;-5.2332,-3.0344,0;-4.3573,-1.5169,0;-.8632,-1.5101,0;;-6.1086,-2.5318,0;-2.6075,-1.5147,0;-1.7342,-3.0343,0;-5.2293,-6.0344,0;-5.2319,-4.0344,0;-5.2306,-5.0344,0;-1.735,-4.0343,0;-3.489,-1.0017,0;-.8564,-2.5285,0;.8633,.5048,0;-6.9736,-3.0336,0;-5.2247,-9.5448,0;-6.5258,-8.7996,0;-3.9255,-8.7962,0;-2.1758,.2374,0;-6.5289,-7.2951,0;-3.9264,-7.2917,0;-5.231,-.5097,0;-.8815,.9982,0;-6.5433,-1.2643,0;.4376,-1.2537,0;-5.7293,-6.0351,0;-4.7293,-6.0337,0;-4.7319,-4.0337,0;-5.7319,-4.0351,0;-5.7306,-5.0351,0;.8605,1.0048,0;-6.9726,-3.5336,0;-4.7306,-5.0337,0;
Duplicates	CHEMBL5187255_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187255_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187255_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187255_p7.sdf