CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188393 (2530369)

Formula C₂₃H₁₉NO₃

MW 357.41

InChIKey UYGZIOFKGWBQOL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 4.8986

PSA 53.68

MR 109.586

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.47354

PM7_Total_Energy_ev -4152.55031

PM7_Electronic_Energy_ev -31727.05746

PM7_Dipole_Debye 6.98632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.044

PM7_LUMO_Energy_ev -0.904

PM7_COSMO_Area_square_ang 381.02

PM7_COSMO_Volue_cubic_ang 421.79

PM7_Electron_Affinity_ev 0.904

PM7_Ionization_Energy_ev 8.044

PM7_Energy_Gap_ev 7.14

PM7_Global_Hardness_ev 3.57

PM7_Global_Softness_ev 0.2801120448179272

PM7_Chemical_Potential_ev -4.474

PM7_Electronigativity_ev 4.474

PM7_Back_Donation_Energy_ev -0.8925

PM7_Electrophilicity_ev 2.8034560224089637

OPENEYE_Name 7-[4-(dimethylamino)phenyl]-5-hydroxy-2-phenyl-chromen-4-one

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)cc(cc3O)c4ccc(cc4)N(C)C

Canonical_SMILES CN(c1ccc(cc1)c1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)C

InChI 1/C23H19NO3/c1-24(2)18-10-8-15(9-11-18)17-12-19(25)23-20(26)14-21(27-22(23)13-17)16-6-4-3-5-7-16/h3-14,25H,1-2H3

InChI_3D 1S/C23H19NO3/c1-24(2)18-10-8-15(9-11-18)17-12-19(25)23-20(26)14-21(27-22(23)13-17)16-6-4-3-5-7-16/h3-14,25H,1-2H3

AuxInfo 1/0/N:22,23,1,2,3,6,7,4,5,8,9,11,10,19,12,14,13,16,18,21,20,17,15,24,27,25,26/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d10s11s12;d6s7;;s8d9;s10d15;d11s15;;s14d19;s15s19;;;s16s22s23;d21;s17s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s22;s22;s22;s23;s23;s23;s27;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;-1.7306,.998,0;-.8676,2.5031,0;5.2169,1.0019,0;4.3529,2.5065,0;-2.6026,1.498,0;-1.7396,3.0031,0;.868,1.5138,0;;-.8675,1.5031,0;0,1.0057,0;4.3446,1.5014,0;1.736,-.0012,0;-2.6116,2.5031,0;1.7374,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-4.3436,2.4979,0;-3.4821,4.0005,0;-3.4791,3.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;-1.7284,.498,0;-.435,2.7538,0;5.2172,.5019,0;3.9212,2.7588,0;-3.0342,1.2454,0;-1.7397,3.5031,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-4.0923,2.0656,0;-4.5949,2.9302,0;-4.7759,2.2466,0;-3.9821,3.999,0;-2.9821,4.002,0;-3.4836,4.5005,0;1.3004,-1.748,0;

Duplicates CHEMBL5188393

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188393.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188393.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188393.sdf

Formula	C₂₃H₁₉NO₃
MW	357.41
InChIKey	UYGZIOFKGWBQOL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	4.8986
PSA	53.68
MR	109.586
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.47354
PM7_Total_Energy_ev	-4152.55031
PM7_Electronic_Energy_ev	-31727.05746
PM7_Dipole_Debye	6.98632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.044
PM7_LUMO_Energy_ev	-0.904
PM7_COSMO_Area_square_ang	381.02
PM7_COSMO_Volue_cubic_ang	421.79
PM7_Electron_Affinity_ev	0.904
PM7_Ionization_Energy_ev	8.044
PM7_Energy_Gap_ev	7.14
PM7_Global_Hardness_ev	3.57
PM7_Global_Softness_ev	0.2801120448179272
PM7_Chemical_Potential_ev	-4.474
PM7_Electronigativity_ev	4.474
PM7_Back_Donation_Energy_ev	-0.8925
PM7_Electrophilicity_ev	2.8034560224089637
OPENEYE_Name	7-[4-(dimethylamino)phenyl]-5-hydroxy-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)cc(cc3O)c4ccc(cc4)N(C)C
Canonical_SMILES	CN(c1ccc(cc1)c1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)C
InChI	1/C23H19NO3/c1-24(2)18-10-8-15(9-11-18)17-12-19(25)23-20(26)14-21(27-22(23)13-17)16-6-4-3-5-7-16/h3-14,25H,1-2H3
InChI_3D	1S/C23H19NO3/c1-24(2)18-10-8-15(9-11-18)17-12-19(25)23-20(26)14-21(27-22(23)13-17)16-6-4-3-5-7-16/h3-14,25H,1-2H3
AuxInfo	1/0/N:22,23,1,2,3,6,7,4,5,8,9,11,10,19,12,14,13,16,18,21,20,17,15,24,27,25,26/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d10s11s12;d6s7;;s8d9;s10d15;d11s15;;s14d19;s15s19;;;s16s22s23;d21;s17s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s22;s22;s22;s23;s23;s23;s27;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;-1.7306,.998,0;-.8676,2.5031,0;5.2169,1.0019,0;4.3529,2.5065,0;-2.6026,1.498,0;-1.7396,3.0031,0;.868,1.5138,0;;-.8675,1.5031,0;0,1.0057,0;4.3446,1.5014,0;1.736,-.0012,0;-2.6116,2.5031,0;1.7374,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-4.3436,2.4979,0;-3.4821,4.0005,0;-3.4791,3.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;-1.7284,.498,0;-.435,2.7538,0;5.2172,.5019,0;3.9212,2.7588,0;-3.0342,1.2454,0;-1.7397,3.5031,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-4.0923,2.0656,0;-4.5949,2.9302,0;-4.7759,2.2466,0;-3.9821,3.999,0;-2.9821,4.002,0;-3.4836,4.5005,0;1.3004,-1.748,0;
Duplicates	CHEMBL5188393
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188393.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188393.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188393.sdf