CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188989 (2531009)

Formula C₁₇H₁₄N₂O₂

MW 278.31

InChIKey LOSGIAAIPQZHFX-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 3.6449

PSA 55.13

MR 82.1517

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.92676

PM7_Total_Energy_ev -3237.04799

PM7_Electronic_Energy_ev -21592.132

PM7_Dipole_Debye 5.77105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.774

PM7_LUMO_Energy_ev -1.533

PM7_COSMO_Area_square_ang 312.8

PM7_COSMO_Volue_cubic_ang 332.28

PM7_Electron_Affinity_ev 1.533

PM7_Ionization_Energy_ev 8.774

PM7_Energy_Gap_ev 7.241

PM7_Global_Hardness_ev 3.6205

PM7_Global_Softness_ev 0.2762049440684988

PM7_Chemical_Potential_ev -5.1535

PM7_Electronigativity_ev 5.1535

PM7_Back_Donation_Energy_ev -0.905125

PM7_Electrophilicity_ev 3.667803100400497

OPENEYE_Name (~{E})-~{N}-methyl-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide

SMILES c1ccc(cc1)c2c3cc(ccc3no2)C=CC(=O)NC

Canonical_SMILES CNC(=O)/C=C/c1ccc2c(c1)c(on2)c1ccccc1

InChI 1/C17H14N2O2/c1-18-16(20)10-8-12-7-9-15-14(11-12)17(21-19-15)13-5-3-2-4-6-13/h2-11H,1H3,(H,18,20)/f/h18H

InChI_3D 1S/C17H14N2O2/c1-18-16(20)10-8-12-7-9-15-14(11-12)17(21-19-15)13-5-3-2-4-6-13/h2-11H,1H3,(H,18,20)/b10-8+

AuxInfo 1/1/N:17,1,2,3,4,5,6,14,7,15,8,11,10,9,12,16,13,19,18,20,21/E:(3,4)(5,6)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7s9;d9s10;s11;w14;s15;;d12;s16s17;d16;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s17;s17;s17;s19;/rC:3.6237,-3.1758,0;2.645,-2.9706,0;4.2951,-2.4346,0;2.3344,-2.0145,0;3.9846,-1.4786,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;3.0027,-1.2637,0;;1.736,1.0058,0;2.6938,-.3126,0;-.8653,-.5013,0;-1.732,-.0025,0;-2.5974,-.5038,0;-3.4612,-2.005,0;2.6939,1.3169,0;-2.5959,-1.5038,0;-3.4641,-.005,0;3.2858,.5021,0;3.7782,-3.6513,0;2.3109,-3.3426,0;4.784,-2.5394,0;1.8451,-1.912,0;4.3203,-1.1081,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;-.8646,-1.0013,0;-1.7328,.4975,0;-3.2106,-2.4377,0;-3.7118,-1.5724,0;-3.8939,-2.2556,0;-2.1625,-1.7531,0;

Duplicates CHEMBL5188989

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188989.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188989.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188989.sdf

Formula	C₁₇H₁₄N₂O₂
MW	278.31
InChIKey	LOSGIAAIPQZHFX-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	3.6449
PSA	55.13
MR	82.1517
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.92676
PM7_Total_Energy_ev	-3237.04799
PM7_Electronic_Energy_ev	-21592.132
PM7_Dipole_Debye	5.77105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.774
PM7_LUMO_Energy_ev	-1.533
PM7_COSMO_Area_square_ang	312.8
PM7_COSMO_Volue_cubic_ang	332.28
PM7_Electron_Affinity_ev	1.533
PM7_Ionization_Energy_ev	8.774
PM7_Energy_Gap_ev	7.241
PM7_Global_Hardness_ev	3.6205
PM7_Global_Softness_ev	0.2762049440684988
PM7_Chemical_Potential_ev	-5.1535
PM7_Electronigativity_ev	5.1535
PM7_Back_Donation_Energy_ev	-0.905125
PM7_Electrophilicity_ev	3.667803100400497
OPENEYE_Name	(~{E})-~{N}-methyl-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
SMILES	c1ccc(cc1)c2c3cc(ccc3no2)C=CC(=O)NC
Canonical_SMILES	CNC(=O)/C=C/c1ccc2c(c1)c(on2)c1ccccc1
InChI	1/C17H14N2O2/c1-18-16(20)10-8-12-7-9-15-14(11-12)17(21-19-15)13-5-3-2-4-6-13/h2-11H,1H3,(H,18,20)/f/h18H
InChI_3D	1S/C17H14N2O2/c1-18-16(20)10-8-12-7-9-15-14(11-12)17(21-19-15)13-5-3-2-4-6-13/h2-11H,1H3,(H,18,20)/b10-8+
AuxInfo	1/1/N:17,1,2,3,4,5,6,14,7,15,8,11,10,9,12,16,13,19,18,20,21/E:(3,4)(5,6)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7s9;d9s10;s11;w14;s15;;d12;s16s17;d16;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s17;s17;s17;s19;/rC:3.6237,-3.1758,0;2.645,-2.9706,0;4.2951,-2.4346,0;2.3344,-2.0145,0;3.9846,-1.4786,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;3.0027,-1.2637,0;;1.736,1.0058,0;2.6938,-.3126,0;-.8653,-.5013,0;-1.732,-.0025,0;-2.5974,-.5038,0;-3.4612,-2.005,0;2.6939,1.3169,0;-2.5959,-1.5038,0;-3.4641,-.005,0;3.2858,.5021,0;3.7782,-3.6513,0;2.3109,-3.3426,0;4.784,-2.5394,0;1.8451,-1.912,0;4.3203,-1.1081,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;-.8646,-1.0013,0;-1.7328,.4975,0;-3.2106,-2.4377,0;-3.7118,-1.5724,0;-3.8939,-2.2556,0;-2.1625,-1.7531,0;
Duplicates	CHEMBL5188989
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188989.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188989.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188989.sdf