CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03183 (3454)

Formula C₁₄H₁₇N₃O₂

MW 259.31

InChIKey FIEYZIRYXYDMSK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 2.8292

PSA 70.14

MR 73.9869

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.20998

PM7_Total_Energy_ev -3097.78001

PM7_Electronic_Energy_ev -20914.3116

PM7_Dipole_Debye 3.70167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.368

PM7_LUMO_Energy_ev -0.322

PM7_COSMO_Area_square_ang 293.6

PM7_COSMO_Volue_cubic_ang 315.4

PM7_Electron_Affinity_ev 0.322

PM7_Ionization_Energy_ev 8.368

PM7_Energy_Gap_ev 8.046

PM7_Global_Hardness_ev 4.023

PM7_Global_Softness_ev 0.24857071836937608

PM7_Chemical_Potential_ev -4.345

PM7_Electronigativity_ev 4.345

PM7_Back_Donation_Energy_ev -1.00575

PM7_Electrophilicity_ev 2.346386403181705

OPENEYE_Name ethyl 1-(4-aminophenyl)-3,5-dimethyl-pyrazole-4-carboxylate

SMILES c1cc(ccc1n2c(c(c(n2)C)C(=O)OCC)C)N

Canonical_SMILES CCOC(=O)c1c(C)nn(c1C)c1ccc(cc1)N

InChI 1/C14H17N3O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-7-5-11(15)6-8-12/h5-8H,4,15H2,1-3H3

InChI_3D 1S/C14H17N3O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-7-5-11(15)6-8-12/h5-8H,4,15H2,1-3H3

AuxInfo 1/0/N:13,11,12,14,3,4,1,2,8,9,7,6,5,10,17,15,16,18,19/E:(5,6)(7,8)/rA:36nCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s5;s8;s9;;s13;d8;s6s9s15;s7;d10;s10s14;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s17;s17;/rC:2.4712,2.238,0;3.0051,.5871,0;3.4277,2.5473,0;3.9615,.8964,0;;2.2648,1.2595,0;4.1777,1.8781,0;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;-1.2577,1.2604,0;1.5883,-.8097,0;-1.361,-3.3388,0;-.7722,-2.5306,0;.5008,1.5426,0;1.3133,.9518,0;5.1292,2.1857,0;-1.5832,-.7024,0;-.1833,-1.7223,0;2.0997,2.5725,0;2.8997,.0984,0;3.5309,3.0365,0;4.3316,.5602,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.6554,-3.7429,0;-1.1763,-2.2361,0;-.368,-2.825,0;5.2338,2.6747,0;5.5003,1.8506,0;

Duplicates DB03183

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03183.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03183.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03183.sdf

Formula	C₁₄H₁₇N₃O₂
MW	259.31
InChIKey	FIEYZIRYXYDMSK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	2.8292
PSA	70.14
MR	73.9869
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.20998
PM7_Total_Energy_ev	-3097.78001
PM7_Electronic_Energy_ev	-20914.3116
PM7_Dipole_Debye	3.70167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.368
PM7_LUMO_Energy_ev	-0.322
PM7_COSMO_Area_square_ang	293.6
PM7_COSMO_Volue_cubic_ang	315.4
PM7_Electron_Affinity_ev	0.322
PM7_Ionization_Energy_ev	8.368
PM7_Energy_Gap_ev	8.046
PM7_Global_Hardness_ev	4.023
PM7_Global_Softness_ev	0.24857071836937608
PM7_Chemical_Potential_ev	-4.345
PM7_Electronigativity_ev	4.345
PM7_Back_Donation_Energy_ev	-1.00575
PM7_Electrophilicity_ev	2.346386403181705
OPENEYE_Name	ethyl 1-(4-aminophenyl)-3,5-dimethyl-pyrazole-4-carboxylate
SMILES	c1cc(ccc1n2c(c(c(n2)C)C(=O)OCC)C)N
Canonical_SMILES	CCOC(=O)c1c(C)nn(c1C)c1ccc(cc1)N
InChI	1/C14H17N3O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-7-5-11(15)6-8-12/h5-8H,4,15H2,1-3H3
InChI_3D	1S/C14H17N3O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-7-5-11(15)6-8-12/h5-8H,4,15H2,1-3H3
AuxInfo	1/0/N:13,11,12,14,3,4,1,2,8,9,7,6,5,10,17,15,16,18,19/E:(5,6)(7,8)/rA:36nCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s5;s8;s9;;s13;d8;s6s9s15;s7;d10;s10s14;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s17;s17;/rC:2.4712,2.238,0;3.0051,.5871,0;3.4277,2.5473,0;3.9615,.8964,0;;2.2648,1.2595,0;4.1777,1.8781,0;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;-1.2577,1.2604,0;1.5883,-.8097,0;-1.361,-3.3388,0;-.7722,-2.5306,0;.5008,1.5426,0;1.3133,.9518,0;5.1292,2.1857,0;-1.5832,-.7024,0;-.1833,-1.7223,0;2.0997,2.5725,0;2.8997,.0984,0;3.5309,3.0365,0;4.3316,.5602,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.6554,-3.7429,0;-1.1763,-2.2361,0;-.368,-2.825,0;5.2338,2.6747,0;5.5003,1.8506,0;
Duplicates	DB03183
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03183.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03183.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03183.sdf