CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185970 (2527790)

Formula C₂₄H₁₈N₂O₂

MW 366.42

InChIKey CEDNELQQYKEOJX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.51

logP 5.6126

PSA 47.17

MR 113.273

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.93307

PM7_Total_Energy_ev -4152.03691

PM7_Electronic_Energy_ev -32721.60463

PM7_Dipole_Debye 7.93869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.167

PM7_LUMO_Energy_ev -0.918

PM7_COSMO_Area_square_ang 384.36

PM7_COSMO_Volue_cubic_ang 434.94

PM7_Electron_Affinity_ev 0.918

PM7_Ionization_Energy_ev 8.167

PM7_Energy_Gap_ev 7.249

PM7_Global_Hardness_ev 3.6245

PM7_Global_Softness_ev 0.2759001241550559

PM7_Chemical_Potential_ev -4.5425

PM7_Electronigativity_ev 4.5425

PM7_Back_Donation_Energy_ev -0.906125

PM7_Electrophilicity_ev 2.8465038281142228

OPENEYE_Name 4-[(1-benzylindol-5-yl)amino]chromen-2-one

SMILES c1ccc(cc1)Cn2ccc3c2ccc(c3)Nc4c5ccccc5oc(=O)c4

Canonical_SMILES O=c1cc(Nc2ccc3c(c2)ccn3Cc2ccccc2)c2c(o1)cccc2

InChI 1/C24H18N2O2/c27-24-15-21(20-8-4-5-9-23(20)28-24)25-19-10-11-22-18(14-19)12-13-26(22)16-17-6-2-1-3-7-17/h1-15,25H,16H2

InChI_3D 1S/C24H18N2O2/c27-24-15-21(20-8-4-5-9-23(20)28-24)25-19-10-11-22-18(14-19)12-13-26(22)16-17-6-2-1-3-7-17/h1-15,25H,16H2

AuxInfo 1/0/N:1,3,4,2,5,7,8,6,11,10,9,12,14,13,21,24,17,15,19,16,22,18,20,23,26,25,27,28/E:(2,3)(6,7)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;d9;s5;;;d12;s12s13;d6;d7s8;s9d15;s10d13;d11s16;;s16d21;s21;s17;s14s18s24;s19s22;d23;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s24;s24;s26;/rC:3.933,5.131,0;-4.1161,-2.377,0;4.6044,4.3898,0;2.9543,4.9259,0;-4.1174,-3.3827,0;-3.2474,-1.8803,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,1.5138,0;0,1.0058,0;-3.2501,-3.8919,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-2.3801,-2.3781,0;3.3118,3.219,0;1.736,1.0058,0;;-2.38,-3.385,0;-.64,-2.3779,0;-1.5128,-1.8772,0;-.64,-3.3849,0;3.0028,2.268,0;2.6938,1.3169,0;-1.5143,-.8772,0;.2265,-3.884,0;-1.5129,-3.8913,0;4.0875,5.6066,0;-4.5484,-2.1258,0;5.0933,4.4945,0;2.6202,5.298,0;-4.5515,-3.6308,0;-3.247,-1.3803,0;4.6294,3.0632,0;2.1543,3.8674,0;.868,2.0138,0;-.4337,1.2545,0;-3.2509,-4.3919,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-.2073,-2.1273,0;3.4783,2.1135,0;2.5273,2.4225,0;-1.9477,-.6278,0;

Duplicates CHEMBL5185970

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185970.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185970.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185970.sdf

Formula	C₂₄H₁₈N₂O₂
MW	366.42
InChIKey	CEDNELQQYKEOJX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.51
logP	5.6126
PSA	47.17
MR	113.273
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.93307
PM7_Total_Energy_ev	-4152.03691
PM7_Electronic_Energy_ev	-32721.60463
PM7_Dipole_Debye	7.93869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.167
PM7_LUMO_Energy_ev	-0.918
PM7_COSMO_Area_square_ang	384.36
PM7_COSMO_Volue_cubic_ang	434.94
PM7_Electron_Affinity_ev	0.918
PM7_Ionization_Energy_ev	8.167
PM7_Energy_Gap_ev	7.249
PM7_Global_Hardness_ev	3.6245
PM7_Global_Softness_ev	0.2759001241550559
PM7_Chemical_Potential_ev	-4.5425
PM7_Electronigativity_ev	4.5425
PM7_Back_Donation_Energy_ev	-0.906125
PM7_Electrophilicity_ev	2.8465038281142228
OPENEYE_Name	4-[(1-benzylindol-5-yl)amino]chromen-2-one
SMILES	c1ccc(cc1)Cn2ccc3c2ccc(c3)Nc4c5ccccc5oc(=O)c4
Canonical_SMILES	O=c1cc(Nc2ccc3c(c2)ccn3Cc2ccccc2)c2c(o1)cccc2
InChI	1/C24H18N2O2/c27-24-15-21(20-8-4-5-9-23(20)28-24)25-19-10-11-22-18(14-19)12-13-26(22)16-17-6-2-1-3-7-17/h1-15,25H,16H2
InChI_3D	1S/C24H18N2O2/c27-24-15-21(20-8-4-5-9-23(20)28-24)25-19-10-11-22-18(14-19)12-13-26(22)16-17-6-2-1-3-7-17/h1-15,25H,16H2
AuxInfo	1/0/N:1,3,4,2,5,7,8,6,11,10,9,12,14,13,21,24,17,15,19,16,22,18,20,23,26,25,27,28/E:(2,3)(6,7)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;d9;s5;;;d12;s12s13;d6;d7s8;s9d15;s10d13;d11s16;;s16d21;s21;s17;s14s18s24;s19s22;d23;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s24;s24;s26;/rC:3.933,5.131,0;-4.1161,-2.377,0;4.6044,4.3898,0;2.9543,4.9259,0;-4.1174,-3.3827,0;-3.2474,-1.8803,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,1.5138,0;0,1.0058,0;-3.2501,-3.8919,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-2.3801,-2.3781,0;3.3118,3.219,0;1.736,1.0058,0;;-2.38,-3.385,0;-.64,-2.3779,0;-1.5128,-1.8772,0;-.64,-3.3849,0;3.0028,2.268,0;2.6938,1.3169,0;-1.5143,-.8772,0;.2265,-3.884,0;-1.5129,-3.8913,0;4.0875,5.6066,0;-4.5484,-2.1258,0;5.0933,4.4945,0;2.6202,5.298,0;-4.5515,-3.6308,0;-3.247,-1.3803,0;4.6294,3.0632,0;2.1543,3.8674,0;.868,2.0138,0;-.4337,1.2545,0;-3.2509,-4.3919,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-.2073,-2.1273,0;3.4783,2.1135,0;2.5273,2.4225,0;-1.9477,-.6278,0;
Duplicates	CHEMBL5185970
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185970.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185970.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185970.sdf