CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190229 (2532410)

Formula C₁₆H₁₇N₅O₃

MW 327.34

InChIKey MQVUMGHCSRPQCG-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 1.6364

PSA 106.07

MR 85.04

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.59311

PM7_Total_Energy_ev -4008.15876

PM7_Electronic_Energy_ev -29292.87775

PM7_Dipole_Debye 8.81898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.846

PM7_LUMO_Energy_ev -1.261

PM7_COSMO_Area_square_ang 337.77

PM7_COSMO_Volue_cubic_ang 385.07

PM7_Electron_Affinity_ev 1.261

PM7_Ionization_Energy_ev 9.846

PM7_Energy_Gap_ev 8.585

PM7_Global_Hardness_ev 4.2925

PM7_Global_Softness_ev 0.23296447291788003

PM7_Chemical_Potential_ev -5.5535

PM7_Electronigativity_ev 5.5535

PM7_Back_Donation_Energy_ev -1.073125

PM7_Electrophilicity_ev 3.592470850320326

OPENEYE_Name ~{N}-[3-[5-(hydroxymethyl)triazol-1-yl]propyl]-5-phenyl-isoxazole-3-carboxamide

SMILES c1ccc(cc1)c2cc(no2)C(=O)NCCCn3c(cnn3)CO

Canonical_SMILES OCc1cnnn1CCCNC(=O)c1noc(c1)c1ccccc1

InChI 1/C16H17N5O3/c22-11-13-10-18-20-21(13)8-4-7-17-16(23)14-9-15(24-19-14)12-5-2-1-3-6-12/h1-3,5-6,9-10,22H,4,7-8,11H2,(H,17,23)/f/h17H

InChI_3D 1S/C16H17N5O3/c22-11-13-10-18-20-21(13)8-4-7-17-16(23)14-9-15(24-19-14)12-5-2-1-3-6-12/h1-3,5-6,9-10,22H,4,7-8,11H2,(H,17,23)

AuxInfo 1/1/N:1,2,3,14,4,5,16,15,6,7,13,8,11,10,9,12,21,17,18,19,20,24,22,23/E:(2,3)(5,6)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s8;s6;d7;s10;s11;;s14;s14;s7;d10;d17;s11s15s19;s12s16;d12;s9s18;s13;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s21;s24;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;;5.4275,-5.489,0;-1.2577,1.2604,0;-.3065,.9518,0;1.0015,0,0;4.6217,-4.8969,0;1.5883,-.8097,0;3.67,-5.2038,0;3.7566,-2.3258,0;4.3434,-3.1356,0;3.1698,-1.5161,0;6.2394,-4.9026,0;1.3133,.9518,0;5.9348,-3.9484,0;4.9302,-3.9453,0;2.583,-.7064,0;1.1805,-1.7228,0;.5008,1.5426,0;2.7182,-5.5106,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;-.2944,-.4041,0;5.4255,-5.989,0;3.8234,-5.6796,0;3.5166,-4.7279,0;3.3517,-2.6193,0;4.1614,-2.0324,0;4.7482,-2.8422,0;3.9385,-3.429,0;2.7649,-1.8095,0;3.5746,-1.2227,0;2.7869,-.2499,0;2.6131,-5.9994,0;

Duplicates CHEMBL5190229

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190229.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190229.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190229.sdf

Formula	C₁₆H₁₇N₅O₃
MW	327.34
InChIKey	MQVUMGHCSRPQCG-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	1.6364
PSA	106.07
MR	85.04
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.59311
PM7_Total_Energy_ev	-4008.15876
PM7_Electronic_Energy_ev	-29292.87775
PM7_Dipole_Debye	8.81898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.846
PM7_LUMO_Energy_ev	-1.261
PM7_COSMO_Area_square_ang	337.77
PM7_COSMO_Volue_cubic_ang	385.07
PM7_Electron_Affinity_ev	1.261
PM7_Ionization_Energy_ev	9.846
PM7_Energy_Gap_ev	8.585
PM7_Global_Hardness_ev	4.2925
PM7_Global_Softness_ev	0.23296447291788003
PM7_Chemical_Potential_ev	-5.5535
PM7_Electronigativity_ev	5.5535
PM7_Back_Donation_Energy_ev	-1.073125
PM7_Electrophilicity_ev	3.592470850320326
OPENEYE_Name	~{N}-[3-[5-(hydroxymethyl)triazol-1-yl]propyl]-5-phenyl-isoxazole-3-carboxamide
SMILES	c1ccc(cc1)c2cc(no2)C(=O)NCCCn3c(cnn3)CO
Canonical_SMILES	OCc1cnnn1CCCNC(=O)c1noc(c1)c1ccccc1
InChI	1/C16H17N5O3/c22-11-13-10-18-20-21(13)8-4-7-17-16(23)14-9-15(24-19-14)12-5-2-1-3-6-12/h1-3,5-6,9-10,22H,4,7-8,11H2,(H,17,23)/f/h17H
InChI_3D	1S/C16H17N5O3/c22-11-13-10-18-20-21(13)8-4-7-17-16(23)14-9-15(24-19-14)12-5-2-1-3-6-12/h1-3,5-6,9-10,22H,4,7-8,11H2,(H,17,23)
AuxInfo	1/1/N:1,2,3,14,4,5,16,15,6,7,13,8,11,10,9,12,21,17,18,19,20,24,22,23/E:(2,3)(5,6)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s8;s6;d7;s10;s11;;s14;s14;s7;d10;d17;s11s15s19;s12s16;d12;s9s18;s13;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s21;s24;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;;5.4275,-5.489,0;-1.2577,1.2604,0;-.3065,.9518,0;1.0015,0,0;4.6217,-4.8969,0;1.5883,-.8097,0;3.67,-5.2038,0;3.7566,-2.3258,0;4.3434,-3.1356,0;3.1698,-1.5161,0;6.2394,-4.9026,0;1.3133,.9518,0;5.9348,-3.9484,0;4.9302,-3.9453,0;2.583,-.7064,0;1.1805,-1.7228,0;.5008,1.5426,0;2.7182,-5.5106,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;-.2944,-.4041,0;5.4255,-5.989,0;3.8234,-5.6796,0;3.5166,-4.7279,0;3.3517,-2.6193,0;4.1614,-2.0324,0;4.7482,-2.8422,0;3.9385,-3.429,0;2.7649,-1.8095,0;3.5746,-1.2227,0;2.7869,-.2499,0;2.6131,-5.9994,0;
Duplicates	CHEMBL5190229
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190229.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190229.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190229.sdf