CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08141_p0_t0 (7701)

Formula C₁₆H₁₇F₂N₅O₂

MW 349.34

InChIKey KOMNQBZWMCFDTQ-BSJJUNIUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 2.2147

PSA 98.91

MR 89.5448

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.56137

PM7_Total_Energy_ev -4646.92732

PM7_Electronic_Energy_ev -32718.59052

PM7_Dipole_Debye 1.44437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev -1.015

PM7_COSMO_Area_square_ang 347.08

PM7_COSMO_Volue_cubic_ang 383.03

PM7_Electron_Affinity_ev 1.015

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 7.952

PM7_Global_Hardness_ev 3.976

PM7_Global_Softness_ev 0.2515090543259557

PM7_Chemical_Potential_ev -4.991

PM7_Electronigativity_ev 4.991

PM7_Back_Donation_Energy_ev -0.994

PM7_Electrophilicity_ev 3.132555457746479

OPENEYE_Name 4-[(2,6-difluorobenzoyl)amino]-~{N}-[(3~{S})-3-piperidyl]-1~{H}-pyrazole-3-carboxamide

SMILES c1cc(c(c(c1)F)C(=O)Nc2c[nH]nc2C(=O)NC3CCCNC3)F

Canonical_SMILES O=C(c1n[nH]cc1NC(=O)c1c(F)cccc1F)N[C@H]1CCCNC1

InChI 1/C16H17F2N5O2/c17-10-4-1-5-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-3-2-6-19-7-9/h1,4-5,8-9,19H,2-3,6-7H2,(H,20,23)(H,21,25)(H,22,24)/f/h20-22H

InChI_3D 1S/C16H17F2N5O2/c17-10-4-1-5-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-3-2-6-19-7-9/h1,4-5,8-9,19H,2-3,6-7H2,(H,20,23)(H,21,25)(H,22,24)/t9-/m0/s1

AuxInfo 1/1/N:1,12,13,2,3,14,15,4,16,7,8,6,5,9,10,11,24,25,19,18,21,20,17,22,23/E:(4,5)(10,11)(17,18)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCNNNNNOOFFHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2d5;d3s5;s6;s5;s9;;s12;s12;;s13s15;d9;s4s17;s14s15;s6s10;s11s16;d10;d11;s7;s8;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;s20;s21;/rC:3.3089,5.4929,0;4.3081,5.4529,0;2.7744,4.6417,0;5.6464,.9655,0;4.2437,3.719,0;4.6547,1.1054,0;4.7783,4.5703,0;3.2391,3.7504,0;4.2182,.2057,0;4.7138,2.8364,0;3.2333,.0331,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.9351,-.4921,0;5.8221,-.0206,0;0,2.0104,0;4.1846,1.988,0;2.5912,.7997,0;5.7133,2.8023,0;2.8903,-.9063,0;5.7776,4.5347,0;2.7073,2.9035,0;3.0758,5.9353,0;4.574,5.8764,0;2.2748,4.6617,0;5.9935,1.3253,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;6.2717,-.2394,0;0,2.5104,0;3.6849,2.0051,0;2.7627,1.2694,0;

Duplicates DB08141_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08141_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08141_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08141_p0_t0.sdf

Formula	C₁₆H₁₇F₂N₅O₂
MW	349.34
InChIKey	KOMNQBZWMCFDTQ-BSJJUNIUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	2.2147
PSA	98.91
MR	89.5448
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.56137
PM7_Total_Energy_ev	-4646.92732
PM7_Electronic_Energy_ev	-32718.59052
PM7_Dipole_Debye	1.44437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	-1.015
PM7_COSMO_Area_square_ang	347.08
PM7_COSMO_Volue_cubic_ang	383.03
PM7_Electron_Affinity_ev	1.015
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	7.952
PM7_Global_Hardness_ev	3.976
PM7_Global_Softness_ev	0.2515090543259557
PM7_Chemical_Potential_ev	-4.991
PM7_Electronigativity_ev	4.991
PM7_Back_Donation_Energy_ev	-0.994
PM7_Electrophilicity_ev	3.132555457746479
OPENEYE_Name	4-[(2,6-difluorobenzoyl)amino]-~{N}-[(3~{S})-3-piperidyl]-1~{H}-pyrazole-3-carboxamide
SMILES	c1cc(c(c(c1)F)C(=O)Nc2c[nH]nc2C(=O)NC3CCCNC3)F
Canonical_SMILES	O=C(c1n[nH]cc1NC(=O)c1c(F)cccc1F)N[C@H]1CCCNC1
InChI	1/C16H17F2N5O2/c17-10-4-1-5-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-3-2-6-19-7-9/h1,4-5,8-9,19H,2-3,6-7H2,(H,20,23)(H,21,25)(H,22,24)/f/h20-22H
InChI_3D	1S/C16H17F2N5O2/c17-10-4-1-5-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-3-2-6-19-7-9/h1,4-5,8-9,19H,2-3,6-7H2,(H,20,23)(H,21,25)(H,22,24)/t9-/m0/s1
AuxInfo	1/1/N:1,12,13,2,3,14,15,4,16,7,8,6,5,9,10,11,24,25,19,18,21,20,17,22,23/E:(4,5)(10,11)(17,18)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCNNNNNOOFFHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2d5;d3s5;s6;s5;s9;;s12;s12;;s13s15;d9;s4s17;s14s15;s6s10;s11s16;d10;d11;s7;s8;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;s20;s21;/rC:3.3089,5.4929,0;4.3081,5.4529,0;2.7744,4.6417,0;5.6464,.9655,0;4.2437,3.719,0;4.6547,1.1054,0;4.7783,4.5703,0;3.2391,3.7504,0;4.2182,.2057,0;4.7138,2.8364,0;3.2333,.0331,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.9351,-.4921,0;5.8221,-.0206,0;0,2.0104,0;4.1846,1.988,0;2.5912,.7997,0;5.7133,2.8023,0;2.8903,-.9063,0;5.7776,4.5347,0;2.7073,2.9035,0;3.0758,5.9353,0;4.574,5.8764,0;2.2748,4.6617,0;5.9935,1.3253,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;6.2717,-.2394,0;0,2.5104,0;3.6849,2.0051,0;2.7627,1.2694,0;
Duplicates	DB08141_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08141_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08141_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08141_p0_t0.sdf