CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187255_p0 (2529151)

Formula C₂₃H₁₇NO₅

MW 387.39

InChIKey MAFUIPQDHRVYNW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 4.7843

PSA 95.84

MR 110.87

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.43206

PM7_Total_Energy_ev -4715.25623

PM7_Electronic_Energy_ev -37373.52168

PM7_Dipole_Debye 6.16558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.743

PM7_LUMO_Energy_ev -1.301

PM7_COSMO_Area_square_ang 381.33

PM7_COSMO_Volue_cubic_ang 436.2

PM7_Electron_Affinity_ev 1.301

PM7_Ionization_Energy_ev 8.743

PM7_Energy_Gap_ev 7.442

PM7_Global_Hardness_ev 3.721

PM7_Global_Softness_ev 0.26874496103198064

PM7_Chemical_Potential_ev -5.022

PM7_Electronigativity_ev 5.022

PM7_Back_Donation_Energy_ev -0.93025

PM7_Electrophilicity_ev 3.3889389948938455

OPENEYE_Name 7-[(benzylamino)methyl]-3,8-dihydroxy-benzofuro[3,2-c]chromen-6-one

SMILES c1ccc(cc1)CNCc2c3c4c(c5ccc(cc5oc4=O)O)oc3ccc2O

Canonical_SMILES Oc1ccc2c(c1)oc(=O)c1c2oc2c1c(CNCc1ccccc1)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

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

AuxInfo 1/0/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)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/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;/rC:-8.701,-7.0442,0;-8.7053,-6.0441,0;-7.8358,-7.5455,0;-1.7411,-.0096,0;-7.8354,-5.5404,0;-6.9659,-7.0418,0;-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;-6.9613,-6.0367,0;-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;-6.0959,-5.5355,0;-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;-9.1337,-7.2947,0;-9.139,-5.7953,0;-7.8359,-8.0455,0;-2.1758,.2374,0;-7.8375,-5.0404,0;-6.5333,-7.2925,0;-5.231,-.5097,0;-.8815,.9982,0;-6.5433,-1.2643,0;.4376,-1.2537,0;-6.3465,-5.1028,0;-5.8454,-5.9682,0;-4.7319,-4.0337,0;-5.7319,-4.0351,0;-4.7972,-5.2838,0;.8605,1.0048,0;-6.9726,-3.5336,0;

Duplicates CHEMBL5187255_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187255_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187255_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187255_p0.sdf

Formula	C₂₃H₁₇NO₅
MW	387.39
InChIKey	MAFUIPQDHRVYNW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	4.7843
PSA	95.84
MR	110.87
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.43206
PM7_Total_Energy_ev	-4715.25623
PM7_Electronic_Energy_ev	-37373.52168
PM7_Dipole_Debye	6.16558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.743
PM7_LUMO_Energy_ev	-1.301
PM7_COSMO_Area_square_ang	381.33
PM7_COSMO_Volue_cubic_ang	436.2
PM7_Electron_Affinity_ev	1.301
PM7_Ionization_Energy_ev	8.743
PM7_Energy_Gap_ev	7.442
PM7_Global_Hardness_ev	3.721
PM7_Global_Softness_ev	0.26874496103198064
PM7_Chemical_Potential_ev	-5.022
PM7_Electronigativity_ev	5.022
PM7_Back_Donation_Energy_ev	-0.93025
PM7_Electrophilicity_ev	3.3889389948938455
OPENEYE_Name	7-[(benzylamino)methyl]-3,8-dihydroxy-benzofuro[3,2-c]chromen-6-one
SMILES	c1ccc(cc1)CNCc2c3c4c(c5ccc(cc5oc4=O)O)oc3ccc2O
Canonical_SMILES	Oc1ccc2c(c1)oc(=O)c1c2oc2c1c(CNCc1ccccc1)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
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
AuxInfo	1/0/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)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/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;/rC:-8.701,-7.0442,0;-8.7053,-6.0441,0;-7.8358,-7.5455,0;-1.7411,-.0096,0;-7.8354,-5.5404,0;-6.9659,-7.0418,0;-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;-6.9613,-6.0367,0;-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;-6.0959,-5.5355,0;-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;-9.1337,-7.2947,0;-9.139,-5.7953,0;-7.8359,-8.0455,0;-2.1758,.2374,0;-7.8375,-5.0404,0;-6.5333,-7.2925,0;-5.231,-.5097,0;-.8815,.9982,0;-6.5433,-1.2643,0;.4376,-1.2537,0;-6.3465,-5.1028,0;-5.8454,-5.9682,0;-4.7319,-4.0337,0;-5.7319,-4.0351,0;-4.7972,-5.2838,0;.8605,1.0048,0;-6.9726,-3.5336,0;
Duplicates	CHEMBL5187255_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187255_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187255_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187255_p0.sdf