CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05266 (5385)

Formula C₁₄H₁₈N₂O

MW 230.31

InChIKey ZJVFLBOZORBYFE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.2964

PSA 34.37

MR 69.5805

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.10103

PM7_Total_Energy_ev -2629.57502

PM7_Electronic_Energy_ev -18326.59057

PM7_Dipole_Debye 4.30373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.202

PM7_LUMO_Energy_ev -0.709

PM7_COSMO_Area_square_ang 270.11

PM7_COSMO_Volue_cubic_ang 300.35

PM7_Electron_Affinity_ev 0.709

PM7_Ionization_Energy_ev 9.202

PM7_Energy_Gap_ev 8.493

PM7_Global_Hardness_ev 4.2465

PM7_Global_Softness_ev 0.23548804898151418

PM7_Chemical_Potential_ev -4.9555

PM7_Electronigativity_ev 4.9555

PM7_Back_Donation_Energy_ev -1.061625

PM7_Electrophilicity_ev 2.891437683975038

OPENEYE_Name 1-(2-isopropylpyrazolo[1,5-a]pyridin-3-yl)-2-methyl-propan-1-one

SMILES c1(c2ccccn2nc1C(C)C)C(=O)C(C)C

Canonical_SMILES CC(C(=O)c1c(nn2c1cccc2)C(C)C)C

InChI 1/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3

InChI_3D 1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3

AuxInfo 1/0/N:9,10,11,12,5,6,4,7,13,14,2,1,3,8,15,16,17/E:(1,2)(3,4)/rA:35nCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;s5;d6;s1;;;;;s3s9s10;s8s11s12;d3;s2s7s15;d8;s4;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:2.6938,.311,0;1.736,0,0;3.2858,-.5036,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;3.2346,1.9753,0;4.2857,.4965,0;4.2859,-1.5035,0;3.3087,3.3876,0;1.8964,3.4617,0;4.2858,-.5035,0;2.5655,2.7185,0;2.6938,-1.3184,0;1.736,-1.0071,0;4.2128,2.1832,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;3.7857,.4964,0;4.7857,.4965,0;4.2857,.9965,0;4.7859,-1.5035,0;3.7859,-1.5036,0;4.2859,-2.0035,0;3.6433,3.016,0;2.9741,3.7592,0;3.6803,3.7222,0;2.268,3.7962,0;1.5619,3.8333,0;1.5248,3.1271,0;4.7858,-.5035,0;2.1939,2.3839,0;

Duplicates DB05266

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05266.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05266.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05266.sdf

Formula	C₁₄H₁₈N₂O
MW	230.31
InChIKey	ZJVFLBOZORBYFE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.2964
PSA	34.37
MR	69.5805
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.10103
PM7_Total_Energy_ev	-2629.57502
PM7_Electronic_Energy_ev	-18326.59057
PM7_Dipole_Debye	4.30373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.202
PM7_LUMO_Energy_ev	-0.709
PM7_COSMO_Area_square_ang	270.11
PM7_COSMO_Volue_cubic_ang	300.35
PM7_Electron_Affinity_ev	0.709
PM7_Ionization_Energy_ev	9.202
PM7_Energy_Gap_ev	8.493
PM7_Global_Hardness_ev	4.2465
PM7_Global_Softness_ev	0.23548804898151418
PM7_Chemical_Potential_ev	-4.9555
PM7_Electronigativity_ev	4.9555
PM7_Back_Donation_Energy_ev	-1.061625
PM7_Electrophilicity_ev	2.891437683975038
OPENEYE_Name	1-(2-isopropylpyrazolo[1,5-a]pyridin-3-yl)-2-methyl-propan-1-one
SMILES	c1(c2ccccn2nc1C(C)C)C(=O)C(C)C
Canonical_SMILES	CC(C(=O)c1c(nn2c1cccc2)C(C)C)C
InChI	1/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3
InChI_3D	1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3
AuxInfo	1/0/N:9,10,11,12,5,6,4,7,13,14,2,1,3,8,15,16,17/E:(1,2)(3,4)/rA:35nCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;s5;d6;s1;;;;;s3s9s10;s8s11s12;d3;s2s7s15;d8;s4;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:2.6938,.311,0;1.736,0,0;3.2858,-.5036,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;3.2346,1.9753,0;4.2857,.4965,0;4.2859,-1.5035,0;3.3087,3.3876,0;1.8964,3.4617,0;4.2858,-.5035,0;2.5655,2.7185,0;2.6938,-1.3184,0;1.736,-1.0071,0;4.2128,2.1832,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;3.7857,.4964,0;4.7857,.4965,0;4.2857,.9965,0;4.7859,-1.5035,0;3.7859,-1.5036,0;4.2859,-2.0035,0;3.6433,3.016,0;2.9741,3.7592,0;3.6803,3.7222,0;2.268,3.7962,0;1.5619,3.8333,0;1.5248,3.1271,0;4.7858,-.5035,0;2.1939,2.3839,0;
Duplicates	DB05266
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05266.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05266.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05266.sdf