CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195770 (2538499)

Formula C₂₄H₁₉NO₄

MW 385.42

InChIKey IEIUDYACYQCHDO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 4.5344

PSA 70.75

MR 113.277

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.33855

PM7_Total_Energy_ev -4570.94366

PM7_Electronic_Energy_ev -35345.56419

PM7_Dipole_Debye 7.35568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.293

PM7_LUMO_Energy_ev -1.161

PM7_COSMO_Area_square_ang 402.7

PM7_COSMO_Volue_cubic_ang 450

PM7_Electron_Affinity_ev 1.161

PM7_Ionization_Energy_ev 9.293

PM7_Energy_Gap_ev 8.132

PM7_Global_Hardness_ev 4.066

PM7_Global_Softness_ev 0.24594195769798327

PM7_Chemical_Potential_ev -5.227

PM7_Electronigativity_ev 5.227

PM7_Back_Donation_Energy_ev -1.0165

PM7_Electrophilicity_ev 3.3597551647811117

OPENEYE_Name 4-(5-hydroxy-4-oxo-2-phenyl-chromen-7-yl)-~{N},~{N}-dimethyl-benzamide

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

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

InChI 1/C24H19NO4/c1-25(2)24(28)17-10-8-15(9-11-17)18-12-19(26)23-20(27)14-21(29-22(23)13-18)16-6-4-3-5-7-16/h3-14,26H,1-2H3

InChI_3D 1S/C24H19NO4/c1-25(2)24(28)17-10-8-15(9-11-17)18-12-19(26)23-20(27)14-21(29-22(23)13-18)16-6-4-3-5-7-16/h3-14,26H,1-2H3

AuxInfo 1/0/N:23,24,1,2,3,6,7,4,5,8,9,11,10,19,12,14,16,13,18,21,20,17,15,22,25,29,26,27,28/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d10s11s12;d6s7;;s8d9;s10d15;d11s15;;s14d19;s15s19;s16;;;s22s23s24;d21;d22;s17s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s23;s23;s23;s24;s24;s24;s29;/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;-4.1297,3.3735,0;-3.2682,4.8761,0;-5.0003,4.8709,0;-4.1327,4.3735,0;2.5998,-1.5032,0;-4.9943,2.8709,0;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;-3.0169,4.4439,0;-3.5195,5.3084,0;-2.836,5.1274,0;-4.7516,5.3047,0;-5.434,5.1196,0;-5.249,4.4372,0;1.3004,-1.748,0;

Duplicates CHEMBL5195770

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195770.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195770.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195770.sdf

Formula	C₂₄H₁₉NO₄
MW	385.42
InChIKey	IEIUDYACYQCHDO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	4.5344
PSA	70.75
MR	113.277
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.33855
PM7_Total_Energy_ev	-4570.94366
PM7_Electronic_Energy_ev	-35345.56419
PM7_Dipole_Debye	7.35568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.293
PM7_LUMO_Energy_ev	-1.161
PM7_COSMO_Area_square_ang	402.7
PM7_COSMO_Volue_cubic_ang	450
PM7_Electron_Affinity_ev	1.161
PM7_Ionization_Energy_ev	9.293
PM7_Energy_Gap_ev	8.132
PM7_Global_Hardness_ev	4.066
PM7_Global_Softness_ev	0.24594195769798327
PM7_Chemical_Potential_ev	-5.227
PM7_Electronigativity_ev	5.227
PM7_Back_Donation_Energy_ev	-1.0165
PM7_Electrophilicity_ev	3.3597551647811117
OPENEYE_Name	4-(5-hydroxy-4-oxo-2-phenyl-chromen-7-yl)-~{N},~{N}-dimethyl-benzamide
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)cc(cc3O)c4ccc(cc4)C(=O)N(C)C
Canonical_SMILES	CN(C(=O)c1ccc(cc1)c1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)C
InChI	1/C24H19NO4/c1-25(2)24(28)17-10-8-15(9-11-17)18-12-19(26)23-20(27)14-21(29-22(23)13-18)16-6-4-3-5-7-16/h3-14,26H,1-2H3
InChI_3D	1S/C24H19NO4/c1-25(2)24(28)17-10-8-15(9-11-17)18-12-19(26)23-20(27)14-21(29-22(23)13-18)16-6-4-3-5-7-16/h3-14,26H,1-2H3
AuxInfo	1/0/N:23,24,1,2,3,6,7,4,5,8,9,11,10,19,12,14,16,13,18,21,20,17,15,22,25,29,26,27,28/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d10s11s12;d6s7;;s8d9;s10d15;d11s15;;s14d19;s15s19;s16;;;s22s23s24;d21;d22;s17s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s23;s23;s23;s24;s24;s24;s29;/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;-4.1297,3.3735,0;-3.2682,4.8761,0;-5.0003,4.8709,0;-4.1327,4.3735,0;2.5998,-1.5032,0;-4.9943,2.8709,0;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;-3.0169,4.4439,0;-3.5195,5.3084,0;-2.836,5.1274,0;-4.7516,5.3047,0;-5.434,5.1196,0;-5.249,4.4372,0;1.3004,-1.748,0;
Duplicates	CHEMBL5195770
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195770.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195770.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195770.sdf