CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186210 (2528040)

Formula C₂₁H₁₅NO₃

MW 329.35

InChIKey VMQBXWLBBVDQKO-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 4.7838

PSA 63.33

MR 95.8573

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.34249

PM7_Total_Energy_ev -3851.38313

PM7_Electronic_Energy_ev -27664.21263

PM7_Dipole_Debye 5.54092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.974

PM7_LUMO_Energy_ev -1.66

PM7_COSMO_Area_square_ang 349.54

PM7_COSMO_Volue_cubic_ang 388.1

PM7_Electron_Affinity_ev 1.66

PM7_Ionization_Energy_ev 8.974

PM7_Energy_Gap_ev 7.314

PM7_Global_Hardness_ev 3.657

PM7_Global_Softness_ev 0.27344818156959255

PM7_Chemical_Potential_ev -5.317

PM7_Electronigativity_ev 5.317

PM7_Back_Donation_Energy_ev -0.91425

PM7_Electrophilicity_ev 3.8652569045665848

OPENEYE_Name 3-(4-benzylphenyl)-2,1-benzoxazole-5-carboxylic acid

SMILES c1ccc(cc1)Cc2ccc(cc2)c3c4cc(ccc4no3)C(=O)O

Canonical_SMILES OC(=O)c1ccc2c(c1)c(on2)c1ccc(cc1)Cc1ccccc1

InChI 1/C21H15NO3/c23-21(24)17-10-11-19-18(13-17)20(25-22-19)16-8-6-15(7-9-16)12-14-4-2-1-3-5-14/h1-11,13H,12H2,(H,23,24)/f/h23H

InChI_3D 1S/C21H15NO3/c23-21(24)17-10-11-19-18(13-17)20(25-22-19)16-8-6-15(7-9-16)12-14-4-2-1-3-5-14/h1-11,13H,12H2,(H,23,24)

AuxInfo 1/1/N:1,2,3,7,8,9,10,4,5,6,11,21,12,16,17,14,15,13,18,19,20,22,23,25,24/E:(2,3)(4,5)(6,7)(8,9)(23,24)/F:1,2,3,7,8,9,10,4,5,6,11,21,12,16,17,14,15,13,18,19,20,22,25,23,24/E:(2,3)(4,5)(6,7)(8,9)/rA:40nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s5;d6;;s12;s4d5;s6d12;d7s8;s9d10;s11s13;d13s14;s15;s16s17;d18;d20;s19s22;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s25;/rC:4.8625,-6.99,0;3.8838,-6.7848,0;5.5339,-6.2489,0;3.9814,-1.4689,0;2.3313,-2.0048,0;0,1.0058,0;3.5733,-5.8288,0;5.2234,-5.2929,0;4.292,-2.4249,0;2.6418,-2.9609,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;3.0027,-1.2637,0;;4.2415,-5.078,0;3.6237,-3.1758,0;1.736,1.0058,0;2.6938,-.3126,0;-.8653,-.5013,0;3.9326,-4.1269,0;2.6939,1.3169,0;-1.732,-.0025,0;3.2858,.5021,0;-.8639,-1.5013,0;5.017,-7.4656,0;3.5497,-7.1569,0;6.0228,-6.3536,0;4.3155,-1.0969,0;1.8424,-1.9001,0;-.4337,1.2545,0;3.0839,-5.7262,0;5.5591,-4.9223,0;4.7813,-2.5275,0;2.3061,-3.3314,0;.868,2.0138,0;.8677,-.9978,0;3.4571,-4.2813,0;4.4082,-3.9724,0;-1.2965,-1.7519,0;

Duplicates CHEMBL5186210

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186210.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186210.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186210.sdf

Formula	C₂₁H₁₅NO₃
MW	329.35
InChIKey	VMQBXWLBBVDQKO-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	4.7838
PSA	63.33
MR	95.8573
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.34249
PM7_Total_Energy_ev	-3851.38313
PM7_Electronic_Energy_ev	-27664.21263
PM7_Dipole_Debye	5.54092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.974
PM7_LUMO_Energy_ev	-1.66
PM7_COSMO_Area_square_ang	349.54
PM7_COSMO_Volue_cubic_ang	388.1
PM7_Electron_Affinity_ev	1.66
PM7_Ionization_Energy_ev	8.974
PM7_Energy_Gap_ev	7.314
PM7_Global_Hardness_ev	3.657
PM7_Global_Softness_ev	0.27344818156959255
PM7_Chemical_Potential_ev	-5.317
PM7_Electronigativity_ev	5.317
PM7_Back_Donation_Energy_ev	-0.91425
PM7_Electrophilicity_ev	3.8652569045665848
OPENEYE_Name	3-(4-benzylphenyl)-2,1-benzoxazole-5-carboxylic acid
SMILES	c1ccc(cc1)Cc2ccc(cc2)c3c4cc(ccc4no3)C(=O)O
Canonical_SMILES	OC(=O)c1ccc2c(c1)c(on2)c1ccc(cc1)Cc1ccccc1
InChI	1/C21H15NO3/c23-21(24)17-10-11-19-18(13-17)20(25-22-19)16-8-6-15(7-9-16)12-14-4-2-1-3-5-14/h1-11,13H,12H2,(H,23,24)/f/h23H
InChI_3D	1S/C21H15NO3/c23-21(24)17-10-11-19-18(13-17)20(25-22-19)16-8-6-15(7-9-16)12-14-4-2-1-3-5-14/h1-11,13H,12H2,(H,23,24)
AuxInfo	1/1/N:1,2,3,7,8,9,10,4,5,6,11,21,12,16,17,14,15,13,18,19,20,22,23,25,24/E:(2,3)(4,5)(6,7)(8,9)(23,24)/F:1,2,3,7,8,9,10,4,5,6,11,21,12,16,17,14,15,13,18,19,20,22,25,23,24/E:(2,3)(4,5)(6,7)(8,9)/rA:40nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s5;d6;;s12;s4d5;s6d12;d7s8;s9d10;s11s13;d13s14;s15;s16s17;d18;d20;s19s22;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s25;/rC:4.8625,-6.99,0;3.8838,-6.7848,0;5.5339,-6.2489,0;3.9814,-1.4689,0;2.3313,-2.0048,0;0,1.0058,0;3.5733,-5.8288,0;5.2234,-5.2929,0;4.292,-2.4249,0;2.6418,-2.9609,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;3.0027,-1.2637,0;;4.2415,-5.078,0;3.6237,-3.1758,0;1.736,1.0058,0;2.6938,-.3126,0;-.8653,-.5013,0;3.9326,-4.1269,0;2.6939,1.3169,0;-1.732,-.0025,0;3.2858,.5021,0;-.8639,-1.5013,0;5.017,-7.4656,0;3.5497,-7.1569,0;6.0228,-6.3536,0;4.3155,-1.0969,0;1.8424,-1.9001,0;-.4337,1.2545,0;3.0839,-5.7262,0;5.5591,-4.9223,0;4.7813,-2.5275,0;2.3061,-3.3314,0;.868,2.0138,0;.8677,-.9978,0;3.4571,-4.2813,0;4.4082,-3.9724,0;-1.2965,-1.7519,0;
Duplicates	CHEMBL5186210
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186210.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186210.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186210.sdf