CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07051_p0 (6401)

Formula C₁₄H₁₇N₂O₂

MW 245.3

InChIKey BUIZDUYEIRRDAV-KVNHRMJMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 2.88

PSA 47.02

MR 70.5452

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.55352

PM7_Total_Energy_ev -2904.45747

PM7_Electronic_Energy_ev -19467.96863

PM7_Dipole_Debye 6.08824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.169

PM7_LUMO_Energy_ev -4.971

PM7_COSMO_Area_square_ang 283.13

PM7_COSMO_Volue_cubic_ang 305.59

PM7_Electron_Affinity_ev 4.971

PM7_Ionization_Energy_ev 13.169

PM7_Energy_Gap_ev 8.198

PM7_Global_Hardness_ev 4.099

PM7_Global_Softness_ev 0.2439619419370578

PM7_Chemical_Potential_ev -9.07

PM7_Electronigativity_ev 9.07

PM7_Back_Donation_Energy_ev -1.02475

PM7_Electrophilicity_ev 10.034752378628934

OPENEYE_Name ethyl 3,5-dimethyl-1-phenyl-pyrazol-2-ium-4-carboxylate

SMILES c1ccc(cc1)n2c(c(c([nH+]2)C)C(=O)OCC)C

Canonical_SMILES CCOC(=O)c1c(C)[nH]n(c1C)c1ccccc1

InChI 1/C14H16N2O2/c1-4-18-14(17)13-10(2)15-16(11(13)3)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3/p+1/fC14H17N2O2/h15H/q+1

InChI_3D 1S/C14H17N2O2/c1-4-18-14(17)13-10(2)15-16(11(13)3)12-8-6-5-7-9-12/h5-9,15H,4H2,1-3H3

AuxInfo 1/1/N:13,12,11,14,1,2,3,4,5,9,8,7,6,10,16,15,17,18/E:(6,7)(8,9)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;s6;s8;s9;;s13;s7s8;d9s15;d10;s10s14;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;/rC:4.1777,1.8781,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;;2.2648,1.2595,0;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.2577,1.2604,0;-2.7609,-2.3189,0;-2.1721,-1.5107,0;1.3133,.9518,0;.5008,1.5426,0;-.1833,-1.7223,0;-1.5832,-.7024,0;4.6534,2.0319,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-3.165,-2.0245,0;-2.3568,-2.6133,0;-3.0553,-2.723,0;-1.768,-1.8051,0;-2.5762,-1.2162,0;.5,2.0426,0;

Duplicates DB07051_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07051_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07051_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07051_p0.sdf

Formula	C₁₄H₁₇N₂O₂
MW	245.3
InChIKey	BUIZDUYEIRRDAV-KVNHRMJMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	2.88
PSA	47.02
MR	70.5452
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.55352
PM7_Total_Energy_ev	-2904.45747
PM7_Electronic_Energy_ev	-19467.96863
PM7_Dipole_Debye	6.08824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.169
PM7_LUMO_Energy_ev	-4.971
PM7_COSMO_Area_square_ang	283.13
PM7_COSMO_Volue_cubic_ang	305.59
PM7_Electron_Affinity_ev	4.971
PM7_Ionization_Energy_ev	13.169
PM7_Energy_Gap_ev	8.198
PM7_Global_Hardness_ev	4.099
PM7_Global_Softness_ev	0.2439619419370578
PM7_Chemical_Potential_ev	-9.07
PM7_Electronigativity_ev	9.07
PM7_Back_Donation_Energy_ev	-1.02475
PM7_Electrophilicity_ev	10.034752378628934
OPENEYE_Name	ethyl 3,5-dimethyl-1-phenyl-pyrazol-2-ium-4-carboxylate
SMILES	c1ccc(cc1)n2c(c(c([nH+]2)C)C(=O)OCC)C
Canonical_SMILES	CCOC(=O)c1c(C)[nH]n(c1C)c1ccccc1
InChI	1/C14H16N2O2/c1-4-18-14(17)13-10(2)15-16(11(13)3)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3/p+1/fC14H17N2O2/h15H/q+1
InChI_3D	1S/C14H17N2O2/c1-4-18-14(17)13-10(2)15-16(11(13)3)12-8-6-5-7-9-12/h5-9,15H,4H2,1-3H3
AuxInfo	1/1/N:13,12,11,14,1,2,3,4,5,9,8,7,6,10,16,15,17,18/E:(6,7)(8,9)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;s6;s8;s9;;s13;s7s8;d9s15;d10;s10s14;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;/rC:4.1777,1.8781,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;;2.2648,1.2595,0;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.2577,1.2604,0;-2.7609,-2.3189,0;-2.1721,-1.5107,0;1.3133,.9518,0;.5008,1.5426,0;-.1833,-1.7223,0;-1.5832,-.7024,0;4.6534,2.0319,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-3.165,-2.0245,0;-2.3568,-2.6133,0;-3.0553,-2.723,0;-1.768,-1.8051,0;-2.5762,-1.2162,0;.5,2.0426,0;
Duplicates	DB07051_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07051_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07051_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07051_p0.sdf