CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195304 (2538002)

Formula C₁₆H₁₅N₃O₂

MW 281.31

InChIKey ALYPGJFQMDHRHZ-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 3.2191

PSA 58.37

MR 82.4302

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.48007

PM7_Total_Energy_ev -3314.36418

PM7_Electronic_Energy_ev -23196.96094

PM7_Dipole_Debye 2.04896

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.736

PM7_LUMO_Energy_ev -1.204

PM7_COSMO_Area_square_ang 301.04

PM7_COSMO_Volue_cubic_ang 336.06

PM7_Electron_Affinity_ev 1.204

PM7_Ionization_Energy_ev 8.736

PM7_Energy_Gap_ev 7.532

PM7_Global_Hardness_ev 3.766

PM7_Global_Softness_ev 0.2655337227827934

PM7_Chemical_Potential_ev -4.97

PM7_Electronigativity_ev 4.97

PM7_Back_Donation_Energy_ev -0.9415

PM7_Electrophilicity_ev 3.279460966542751

OPENEYE_Name ~{N}-[2-(dimethylamino)phenyl]-1,2-benzoxazole-3-carboxamide

SMILES c1ccc2c(c1)c(no2)C(=O)Nc3ccccc3N(C)C

Canonical_SMILES CN(c1ccccc1NC(=O)c1noc2c1cccc2)C

InChI 1/C16H15N3O2/c1-19(2)13-9-5-4-8-12(13)17-16(20)15-11-7-3-6-10-14(11)21-18-15/h3-10H,1-2H3,(H,17,20)/f/h17H

InChI_3D 1S/C16H15N3O2/c1-19(2)13-9-5-4-8-12(13)17-16(20)15-11-7-3-6-10-14(11)21-18-15/h3-10H,1-2H3,(H,17,20)

AuxInfo 1/1/N:15,16,1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,17,19,20,21/E:(1,2)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s9;s13;;;d13;s10s14;s11s15s16;d14;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s18;/rC:;4.1672,-4.8284,0;3.5023,-5.5754,0;0,1.0058,0;.868,-.4979,0;3.8581,-3.8773,0;2.5185,-5.3693,0;.868,1.5137,0;1.736,-.0013,0;2.8743,-3.6712,0;2.1995,-4.4161,0;1.736,1.0058,0;2.6938,-.3126,0;3.0028,-1.2637,0;.5538,-4.9561,0;.909,-3.2609,0;3.2858,.5022,0;2.3336,-2.0068,0;1.2207,-4.211,0;3.9809,-1.4716,0;2.6938,1.3168,0;-.4327,-.2506,0;4.6565,-4.9309,0;3.6589,-6.0503,0;-.4337,1.2545,0;.8677,-.9979,0;4.1922,-3.5052,0;2.1861,-5.7428,0;.868,2.0137,0;.9263,-5.2896,0;.1812,-4.6226,0;.2203,-5.3287,0;.4339,-3.4168,0;1.384,-3.105,0;.7531,-2.7858,0;1.8445,-1.9028,0;

Duplicates CHEMBL5195304

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195304.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195304.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195304.sdf

Formula	C₁₆H₁₅N₃O₂
MW	281.31
InChIKey	ALYPGJFQMDHRHZ-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	3.2191
PSA	58.37
MR	82.4302
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.48007
PM7_Total_Energy_ev	-3314.36418
PM7_Electronic_Energy_ev	-23196.96094
PM7_Dipole_Debye	2.04896
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.736
PM7_LUMO_Energy_ev	-1.204
PM7_COSMO_Area_square_ang	301.04
PM7_COSMO_Volue_cubic_ang	336.06
PM7_Electron_Affinity_ev	1.204
PM7_Ionization_Energy_ev	8.736
PM7_Energy_Gap_ev	7.532
PM7_Global_Hardness_ev	3.766
PM7_Global_Softness_ev	0.2655337227827934
PM7_Chemical_Potential_ev	-4.97
PM7_Electronigativity_ev	4.97
PM7_Back_Donation_Energy_ev	-0.9415
PM7_Electrophilicity_ev	3.279460966542751
OPENEYE_Name	~{N}-[2-(dimethylamino)phenyl]-1,2-benzoxazole-3-carboxamide
SMILES	c1ccc2c(c1)c(no2)C(=O)Nc3ccccc3N(C)C
Canonical_SMILES	CN(c1ccccc1NC(=O)c1noc2c1cccc2)C
InChI	1/C16H15N3O2/c1-19(2)13-9-5-4-8-12(13)17-16(20)15-11-7-3-6-10-14(11)21-18-15/h3-10H,1-2H3,(H,17,20)/f/h17H
InChI_3D	1S/C16H15N3O2/c1-19(2)13-9-5-4-8-12(13)17-16(20)15-11-7-3-6-10-14(11)21-18-15/h3-10H,1-2H3,(H,17,20)
AuxInfo	1/1/N:15,16,1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,17,19,20,21/E:(1,2)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s9;s13;;;d13;s10s14;s11s15s16;d14;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s18;/rC:;4.1672,-4.8284,0;3.5023,-5.5754,0;0,1.0058,0;.868,-.4979,0;3.8581,-3.8773,0;2.5185,-5.3693,0;.868,1.5137,0;1.736,-.0013,0;2.8743,-3.6712,0;2.1995,-4.4161,0;1.736,1.0058,0;2.6938,-.3126,0;3.0028,-1.2637,0;.5538,-4.9561,0;.909,-3.2609,0;3.2858,.5022,0;2.3336,-2.0068,0;1.2207,-4.211,0;3.9809,-1.4716,0;2.6938,1.3168,0;-.4327,-.2506,0;4.6565,-4.9309,0;3.6589,-6.0503,0;-.4337,1.2545,0;.8677,-.9979,0;4.1922,-3.5052,0;2.1861,-5.7428,0;.868,2.0137,0;.9263,-5.2896,0;.1812,-4.6226,0;.2203,-5.3287,0;.4339,-3.4168,0;1.384,-3.105,0;.7531,-2.7858,0;1.8445,-1.9028,0;
Duplicates	CHEMBL5195304
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195304.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195304.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195304.sdf