CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03841 (4132)

Formula C₁₆H₁₇N₃O₃

MW 299.33

InChIKey AETHRPHBGJAIBT-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 2.86708

PSA 88.14

MR 80.6983

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.35599

PM7_Total_Energy_ev -3637.72991

PM7_Electronic_Energy_ev -24945.45691

PM7_Dipole_Debye 4.41676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.733

PM7_LUMO_Energy_ev -1.453

PM7_COSMO_Area_square_ang 330.32

PM7_COSMO_Volue_cubic_ang 366.4

PM7_Electron_Affinity_ev 1.453

PM7_Ionization_Energy_ev 9.733

PM7_Energy_Gap_ev 8.28

PM7_Global_Hardness_ev 4.14

PM7_Global_Softness_ev 0.24154589371980675

PM7_Chemical_Potential_ev -5.593

PM7_Electronigativity_ev 5.593

PM7_Back_Donation_Energy_ev -1.035

PM7_Electrophilicity_ev 3.77797693236715

OPENEYE_Name 1-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]pyrazole-4-carboxylic acid

SMILES C(#N)c1cc(ccc1OCC(C)(C)C)n2cc(cn2)C(=O)O

Canonical_SMILES N#Cc1cc(ccc1OCC(C)(C)C)n1ncc(c1)C(=O)O

InChI 1/C16H17N3O3/c1-16(2,3)10-22-14-5-4-13(6-11(14)7-17)19-9-12(8-18-19)15(20)21/h4-6,8-9H,10H2,1-3H3,(H,20,21)/f/h20H

InChI_3D 1S/C16H17N3O3/c1-16(2,3)10-22-14-5-4-13(6-11(14)7-17)19-9-12(8-18-19)15(20)21/h4-6,8-9H,10H2,1-3H3,(H,20,21)

AuxInfo 1/1/N:12,13,14,2,3,4,1,5,6,15,7,8,9,10,11,16,17,18,19,20,21,22/E:(1,2,3)(20,21)/F:12,13,14,2,3,4,1,5,6,15,7,8,9,10,11,16,17,18,19,21,20,22/E:(1,2,3)/rA:39nCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:;d2;;;;s1s4;s5d6;s2d4;s3d7;s8;;;;;s12s13s14s15;t1;d5;s6s9s18;d11;s11;s10s15;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s21;/rC:4.7017,.2241,0;2.4712,2.238,0;3.4277,2.5473,0;3.0051,.5871,0;-.3065,.9518,0;1.0015,0,0;3.9615,.8964,0;;2.2648,1.2595,0;4.1777,1.8781,0;-.5888,-.8082,0;7.2117,3,0;7.2837,1.5876,0;5.7993,2.9279,0;5.8714,1.5156,0;6.5415,2.2578,0;5.442,-.4483,0;.5008,1.5426,0;1.3133,.9518,0;-1.5832,-.7024,0;-.1833,-1.7223,0;5.1292,2.1857,0;2.0997,2.5725,0;3.5309,3.0365,0;2.8997,.0984,0;-.7821,1.1061,0;1.2949,-.4049,0;6.8406,3.3351,0;7.5828,2.6649,0;7.5468,3.3711,0;7.6188,1.9587,0;6.9486,1.2165,0;7.6548,1.2525,0;5.4642,2.5568,0;6.1344,3.299,0;5.4282,3.263,0;6.2425,1.1805,0;5.5363,1.1445,0;-.4777,-2.1264,0;

Duplicates DB03841

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03841.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03841.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03841.sdf

Formula	C₁₆H₁₇N₃O₃
MW	299.33
InChIKey	AETHRPHBGJAIBT-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	2.86708
PSA	88.14
MR	80.6983
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.35599
PM7_Total_Energy_ev	-3637.72991
PM7_Electronic_Energy_ev	-24945.45691
PM7_Dipole_Debye	4.41676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.733
PM7_LUMO_Energy_ev	-1.453
PM7_COSMO_Area_square_ang	330.32
PM7_COSMO_Volue_cubic_ang	366.4
PM7_Electron_Affinity_ev	1.453
PM7_Ionization_Energy_ev	9.733
PM7_Energy_Gap_ev	8.28
PM7_Global_Hardness_ev	4.14
PM7_Global_Softness_ev	0.24154589371980675
PM7_Chemical_Potential_ev	-5.593
PM7_Electronigativity_ev	5.593
PM7_Back_Donation_Energy_ev	-1.035
PM7_Electrophilicity_ev	3.77797693236715
OPENEYE_Name	1-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]pyrazole-4-carboxylic acid
SMILES	C(#N)c1cc(ccc1OCC(C)(C)C)n2cc(cn2)C(=O)O
Canonical_SMILES	N#Cc1cc(ccc1OCC(C)(C)C)n1ncc(c1)C(=O)O
InChI	1/C16H17N3O3/c1-16(2,3)10-22-14-5-4-13(6-11(14)7-17)19-9-12(8-18-19)15(20)21/h4-6,8-9H,10H2,1-3H3,(H,20,21)/f/h20H
InChI_3D	1S/C16H17N3O3/c1-16(2,3)10-22-14-5-4-13(6-11(14)7-17)19-9-12(8-18-19)15(20)21/h4-6,8-9H,10H2,1-3H3,(H,20,21)
AuxInfo	1/1/N:12,13,14,2,3,4,1,5,6,15,7,8,9,10,11,16,17,18,19,20,21,22/E:(1,2,3)(20,21)/F:12,13,14,2,3,4,1,5,6,15,7,8,9,10,11,16,17,18,19,21,20,22/E:(1,2,3)/rA:39nCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:;d2;;;;s1s4;s5d6;s2d4;s3d7;s8;;;;;s12s13s14s15;t1;d5;s6s9s18;d11;s11;s10s15;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s21;/rC:4.7017,.2241,0;2.4712,2.238,0;3.4277,2.5473,0;3.0051,.5871,0;-.3065,.9518,0;1.0015,0,0;3.9615,.8964,0;;2.2648,1.2595,0;4.1777,1.8781,0;-.5888,-.8082,0;7.2117,3,0;7.2837,1.5876,0;5.7993,2.9279,0;5.8714,1.5156,0;6.5415,2.2578,0;5.442,-.4483,0;.5008,1.5426,0;1.3133,.9518,0;-1.5832,-.7024,0;-.1833,-1.7223,0;5.1292,2.1857,0;2.0997,2.5725,0;3.5309,3.0365,0;2.8997,.0984,0;-.7821,1.1061,0;1.2949,-.4049,0;6.8406,3.3351,0;7.5828,2.6649,0;7.5468,3.3711,0;7.6188,1.9587,0;6.9486,1.2165,0;7.6548,1.2525,0;5.4642,2.5568,0;6.1344,3.299,0;5.4282,3.263,0;6.2425,1.1805,0;5.5363,1.1445,0;-.4777,-2.1264,0;
Duplicates	DB03841
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03841.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03841.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03841.sdf