CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183433 (98246)

Formula C₁₆H₁₉N₃O₃

MW 301.34

InChIKey ZWXLRFGRQXAUOF-RHFUFHFZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.9792

PSA 95.08

MR 83.8832

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.15104

PM7_Total_Energy_ev -3666.24734

PM7_Electronic_Energy_ev -25844.8336

PM7_Dipole_Debye 4.15338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.063

PM7_LUMO_Energy_ev -0.568

PM7_COSMO_Area_square_ang 328.57

PM7_COSMO_Volue_cubic_ang 367.29

PM7_Electron_Affinity_ev 0.568

PM7_Ionization_Energy_ev 9.063

PM7_Energy_Gap_ev 8.495

PM7_Global_Hardness_ev 4.2475

PM7_Global_Softness_ev 0.23543260741612712

PM7_Chemical_Potential_ev -4.8155

PM7_Electronigativity_ev 4.8155

PM7_Back_Donation_Energy_ev -1.061875

PM7_Electrophilicity_ev 2.7297281047675104

OPENEYE_Name 3,3-dimethyl-5-oxo-5-[(5-phenyl-1~{H}-pyrazol-3-yl)amino]pentanoic acid

SMILES c1ccc(cc1)c2cc(n[nH]2)NC(=O)CC(C)(C)CC(=O)O

Canonical_SMILES O=C(Nc1cc([nH]n1)c1ccccc1)CC(CC(=O)O)(C)C

InChI 1/C16H19N3O3/c1-16(2,10-15(21)22)9-14(20)17-13-8-12(18-19-13)11-6-4-3-5-7-11/h3-8H,9-10H2,1-2H3,(H,21,22)(H2,17,18,19,20)/f/h17-18,21H

InChI_3D 1S/C16H19N3O3/c1-16(2,10-15(21)22)9-14(20)17-13-8-12(18-19-13)11-6-4-3-5-7-11/h3-8H,9-10H2,1-2H3,(H,21,22)(H2,17,18,19,20)

AuxInfo 1/1/N:12,13,1,2,3,4,5,6,14,15,7,8,9,10,11,16,19,18,17,20,21,22/E:(1,2)(4,5)(6,7)(21,22)/F:12,13,1,2,3,4,5,6,14,15,7,8,9,10,11,16,19,18,17,20,22,21/E:(1,2)(4,5)(6,7)/rA:41nCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6s7;s6;;;;;s10;s11;s12s13s14s15;d9;s8s17;s9s10;d10;d11;s11;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s18;s19;s22;/rC:2.768,-2.4376,0;1.7737,-2.5438,0;3.1785,-1.5257,0;1.1838,-1.7299,0;2.5887,-.7118,0;;1.5883,-.8097,0;1.0015,0,0;-.3065,.9518,0;-2.0006,.591,0;-3.2857,3.1106,0;-4.2115,.2571,0;-4.8541,1.5169,0;-2.9517,.8996,0;-3.5943,2.1594,0;-3.9029,1.2082,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;-1.7922,-.3871,0;-2.3076,3.3189,0;-3.9551,3.8535,0;3.0614,-2.8425,0;1.5704,-3.0006,0;3.6759,-1.4748,0;.6866,-1.783,0;2.7939,-.2558,0;-.2944,-.4041,0;-4.6871,.4114,0;-3.736,.1027,0;-4.3659,-.2185,0;-5.0084,1.0413,0;-4.6998,1.9925,0;-5.3297,1.6712,0;-3.106,.424,0;-2.7974,1.3752,0;-3.1187,2.0051,0;-4.0699,2.3137,0;1.789,1.1056,0;-1.3618,1.7495,0;-3.8008,4.3291,0;

Duplicates ChEBI183433

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183433.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183433.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183433.sdf

Formula	C₁₆H₁₉N₃O₃
MW	301.34
InChIKey	ZWXLRFGRQXAUOF-RHFUFHFZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.9792
PSA	95.08
MR	83.8832
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.15104
PM7_Total_Energy_ev	-3666.24734
PM7_Electronic_Energy_ev	-25844.8336
PM7_Dipole_Debye	4.15338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.063
PM7_LUMO_Energy_ev	-0.568
PM7_COSMO_Area_square_ang	328.57
PM7_COSMO_Volue_cubic_ang	367.29
PM7_Electron_Affinity_ev	0.568
PM7_Ionization_Energy_ev	9.063
PM7_Energy_Gap_ev	8.495
PM7_Global_Hardness_ev	4.2475
PM7_Global_Softness_ev	0.23543260741612712
PM7_Chemical_Potential_ev	-4.8155
PM7_Electronigativity_ev	4.8155
PM7_Back_Donation_Energy_ev	-1.061875
PM7_Electrophilicity_ev	2.7297281047675104
OPENEYE_Name	3,3-dimethyl-5-oxo-5-[(5-phenyl-1~{H}-pyrazol-3-yl)amino]pentanoic acid
SMILES	c1ccc(cc1)c2cc(n[nH]2)NC(=O)CC(C)(C)CC(=O)O
Canonical_SMILES	O=C(Nc1cc([nH]n1)c1ccccc1)CC(CC(=O)O)(C)C
InChI	1/C16H19N3O3/c1-16(2,10-15(21)22)9-14(20)17-13-8-12(18-19-13)11-6-4-3-5-7-11/h3-8H,9-10H2,1-2H3,(H,21,22)(H2,17,18,19,20)/f/h17-18,21H
InChI_3D	1S/C16H19N3O3/c1-16(2,10-15(21)22)9-14(20)17-13-8-12(18-19-13)11-6-4-3-5-7-11/h3-8H,9-10H2,1-2H3,(H,21,22)(H2,17,18,19,20)
AuxInfo	1/1/N:12,13,1,2,3,4,5,6,14,15,7,8,9,10,11,16,19,18,17,20,21,22/E:(1,2)(4,5)(6,7)(21,22)/F:12,13,1,2,3,4,5,6,14,15,7,8,9,10,11,16,19,18,17,20,22,21/E:(1,2)(4,5)(6,7)/rA:41nCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6s7;s6;;;;;s10;s11;s12s13s14s15;d9;s8s17;s9s10;d10;d11;s11;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s18;s19;s22;/rC:2.768,-2.4376,0;1.7737,-2.5438,0;3.1785,-1.5257,0;1.1838,-1.7299,0;2.5887,-.7118,0;;1.5883,-.8097,0;1.0015,0,0;-.3065,.9518,0;-2.0006,.591,0;-3.2857,3.1106,0;-4.2115,.2571,0;-4.8541,1.5169,0;-2.9517,.8996,0;-3.5943,2.1594,0;-3.9029,1.2082,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;-1.7922,-.3871,0;-2.3076,3.3189,0;-3.9551,3.8535,0;3.0614,-2.8425,0;1.5704,-3.0006,0;3.6759,-1.4748,0;.6866,-1.783,0;2.7939,-.2558,0;-.2944,-.4041,0;-4.6871,.4114,0;-3.736,.1027,0;-4.3659,-.2185,0;-5.0084,1.0413,0;-4.6998,1.9925,0;-5.3297,1.6712,0;-3.106,.424,0;-2.7974,1.3752,0;-3.1187,2.0051,0;-4.0699,2.3137,0;1.789,1.1056,0;-1.3618,1.7495,0;-3.8008,4.3291,0;
Duplicates	ChEBI183433
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183433.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183433.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183433.sdf