CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199345 (2542301)

Formula C₁₄H₁₆N₂O₂

MW 244.29

InChIKey NCZSOZPWBMKFIO-YAQRNVERNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

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 3.21

logP 3.2812

PSA 55.13

MR 68.9262

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.07433

PM7_Total_Energy_ev -2897.22556

PM7_Electronic_Energy_ev -19098.92065

PM7_Dipole_Debye 1.04921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.628

PM7_LUMO_Energy_ev -1.164

PM7_COSMO_Area_square_ang 272.73

PM7_COSMO_Volue_cubic_ang 293.49

PM7_Electron_Affinity_ev 1.164

PM7_Ionization_Energy_ev 9.628

PM7_Energy_Gap_ev 8.464

PM7_Global_Hardness_ev 4.232

PM7_Global_Softness_ev 0.23629489603024575

PM7_Chemical_Potential_ev -5.396

PM7_Electronigativity_ev 5.396

PM7_Back_Donation_Energy_ev -1.058

PM7_Electrophilicity_ev 3.440077504725898

OPENEYE_Name ~{N}-cyclohexyl-1,2-benzoxazole-3-carboxamide

SMILES c1ccc2c(c1)c(no2)C(=O)NC3CCCCC3

Canonical_SMILES O=C(c1noc2c1cccc2)NC1CCCCC1

InChI 1/C14H16N2O2/c17-14(15-10-6-2-1-3-7-10)13-11-8-4-5-9-12(11)18-16-13/h4-5,8-10H,1-3,6-7H2,(H,15,17)/f/h15H

InChI_3D 1S/C14H16N2O2/c17-14(15-10-6-2-1-3-7-10)13-11-8-4-5-9-12(11)18-16-13/h4-5,8-10H,1-3,6-7H2,(H,15,17)

AuxInfo 1/1/N:9,10,11,1,2,12,13,3,4,14,5,6,7,8,16,15,17,18/E:(2,3)(6,7)/F:m/E:m/rA:34nCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;;s9;s9;s10;s11;s12s13;d7;s8s14;d8;s6s15;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;3.0028,-1.2637,0;6.2286,-4.1981,0;6.2644,-3.1987,0;5.3479,-4.6718,0;5.411,-2.6677,0;4.4944,-4.1408,0;4.5216,-3.136,0;3.2858,.5022,0;3.9809,-1.4716,0;2.3336,-2.0068,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.3844,-4.6732,0;6.7236,-4.128,0;6.7535,-3.3027,0;6.4513,-2.7349,0;5.0144,-5.0444,0;5.6572,-5.0646,0;5.7456,-2.2961,0;5.1039,-2.273,0;4.0047,-4.0397,0;4.3089,-4.6051,0;4.0267,-3.2075,0;4.3155,-1.1001,0;

Duplicates CHEMBL5199345

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199345.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199345.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199345.sdf

Formula	C₁₄H₁₆N₂O₂
MW	244.29
InChIKey	NCZSOZPWBMKFIO-YAQRNVERNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
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	3.21
logP	3.2812
PSA	55.13
MR	68.9262
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.07433
PM7_Total_Energy_ev	-2897.22556
PM7_Electronic_Energy_ev	-19098.92065
PM7_Dipole_Debye	1.04921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.628
PM7_LUMO_Energy_ev	-1.164
PM7_COSMO_Area_square_ang	272.73
PM7_COSMO_Volue_cubic_ang	293.49
PM7_Electron_Affinity_ev	1.164
PM7_Ionization_Energy_ev	9.628
PM7_Energy_Gap_ev	8.464
PM7_Global_Hardness_ev	4.232
PM7_Global_Softness_ev	0.23629489603024575
PM7_Chemical_Potential_ev	-5.396
PM7_Electronigativity_ev	5.396
PM7_Back_Donation_Energy_ev	-1.058
PM7_Electrophilicity_ev	3.440077504725898
OPENEYE_Name	~{N}-cyclohexyl-1,2-benzoxazole-3-carboxamide
SMILES	c1ccc2c(c1)c(no2)C(=O)NC3CCCCC3
Canonical_SMILES	O=C(c1noc2c1cccc2)NC1CCCCC1
InChI	1/C14H16N2O2/c17-14(15-10-6-2-1-3-7-10)13-11-8-4-5-9-12(11)18-16-13/h4-5,8-10H,1-3,6-7H2,(H,15,17)/f/h15H
InChI_3D	1S/C14H16N2O2/c17-14(15-10-6-2-1-3-7-10)13-11-8-4-5-9-12(11)18-16-13/h4-5,8-10H,1-3,6-7H2,(H,15,17)
AuxInfo	1/1/N:9,10,11,1,2,12,13,3,4,14,5,6,7,8,16,15,17,18/E:(2,3)(6,7)/F:m/E:m/rA:34nCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;;s9;s9;s10;s11;s12s13;d7;s8s14;d8;s6s15;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;3.0028,-1.2637,0;6.2286,-4.1981,0;6.2644,-3.1987,0;5.3479,-4.6718,0;5.411,-2.6677,0;4.4944,-4.1408,0;4.5216,-3.136,0;3.2858,.5022,0;3.9809,-1.4716,0;2.3336,-2.0068,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.3844,-4.6732,0;6.7236,-4.128,0;6.7535,-3.3027,0;6.4513,-2.7349,0;5.0144,-5.0444,0;5.6572,-5.0646,0;5.7456,-2.2961,0;5.1039,-2.273,0;4.0047,-4.0397,0;4.3089,-4.6051,0;4.0267,-3.2075,0;4.3155,-1.1001,0;
Duplicates	CHEMBL5199345
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199345.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199345.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199345.sdf