CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09172_p0 (8803)

Formula C₂₀H₂₉FN₆O₃

MW 420.49

InChIKey KKMGCTVJCQYQPV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 0.9267

PSA 85.49

MR 114.544

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.21788

PM7_Total_Energy_ev -5314.14918

PM7_Electronic_Energy_ev -45032.35777

PM7_Dipole_Debye 6.67252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.893

PM7_LUMO_Energy_ev -0.386

PM7_COSMO_Area_square_ang 434.35

PM7_COSMO_Volue_cubic_ang 508.05

PM7_Electron_Affinity_ev 0.386

PM7_Ionization_Energy_ev 8.893

PM7_Energy_Gap_ev 8.507

PM7_Global_Hardness_ev 4.2535

PM7_Global_Softness_ev 0.23510050546608674

PM7_Chemical_Potential_ev -4.6395

PM7_Electronigativity_ev 4.6395

PM7_Back_Donation_Energy_ev -1.063375

PM7_Electrophilicity_ev 2.5302645174562124

OPENEYE_Name ~{N}-[(1~{S},3~{R},4~{S})-1-[2-(4-ethyl-5-oxo-tetrazol-1-yl)ethyl]-3-methyl-4-piperidyl]-~{N}-(2-fluorophenyl)-2-methoxy-acetamide

SMILES c1ccc(c(c1)N(C(=O)COC)C2CCN(CC2C)CCn3c(=O)n(nn3)CC)F

Canonical_SMILES COCC(=O)N(c1ccccc1F)[C@H]1CCN(C[C@H]1C)CCn1nnn(c1=O)CC

InChI 1/C20H29FN6O3/c1-4-25-20(29)26(23-22-25)12-11-24-10-9-17(15(2)13-24)27(19(28)14-30-3)18-8-6-5-7-16(18)21/h5-8,15,17H,4,9-14H2,1-3H3

InChI_3D 1S/C20H29FN6O3/c1-4-25-20(29)26(23-22-25)12-11-24-10-9-17(15(2)13-24)27(19(28)14-30-3)18-8-6-5-7-16(18)21/h5-8,15,17H,4,9-14H2,1-3H3/t15-,17+/m1/s1

AuxInfo 1/0/N:15,14,16,18,2,1,4,3,9,10,20,19,11,17,12,6,13,5,8,7,30,21,22,25,23,24,26,28,27,29/rA:59cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;;s11;s9s12;s12;;;s8;s15;;s19;;d21;s7s18s21;s7s19s22;s10s11s20;s5s8s13;d7;d8;s16s17;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:.3467,-4.1187,0;-.6373,-4.2972,0;.6896,-3.1793,0;-1.285,-3.5284,0;.0419,-2.4105,0;-.9486,-2.5812,0;-.8082,5.6001,0;1.627,-.594,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;2.5912,.7997,0;-1.6833,8.1671,0;3.5532,-2.894,0;2.2691,-1.3606,0;-1.0933,7.3598,0;0,4.0104,0;0,3.0104,0;.4983,6.554,0;.8116,5.6025,0;-.5032,6.5524,0;0,5.0104,0;0,2.0104,0;.642,-.7667,0;-1.7589,5.29,0;1.97,.3454,0;2.9111,-2.1273,0;-1.5929,-1.8164,0;.6688,-4.5011,0;-.8067,-4.7676,0;1.1819,-3.0922,0;-1.7769,-3.6177,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.321,-.3833,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;-1.2797,8.4621,0;-2.087,7.8721,0;-1.9784,8.5708,0;3.1698,-3.215,0;3.9365,-2.5729,0;3.8742,-3.2773,0;1.8857,-1.6817,0;2.6524,-1.0396,0;-1.4969,7.0647,0;-.6896,7.6548,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates DB09172_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09172_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09172_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09172_p0.sdf

Formula	C₂₀H₂₉FN₆O₃
MW	420.49
InChIKey	KKMGCTVJCQYQPV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	0.9267
PSA	85.49
MR	114.544
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.21788
PM7_Total_Energy_ev	-5314.14918
PM7_Electronic_Energy_ev	-45032.35777
PM7_Dipole_Debye	6.67252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.893
PM7_LUMO_Energy_ev	-0.386
PM7_COSMO_Area_square_ang	434.35
PM7_COSMO_Volue_cubic_ang	508.05
PM7_Electron_Affinity_ev	0.386
PM7_Ionization_Energy_ev	8.893
PM7_Energy_Gap_ev	8.507
PM7_Global_Hardness_ev	4.2535
PM7_Global_Softness_ev	0.23510050546608674
PM7_Chemical_Potential_ev	-4.6395
PM7_Electronigativity_ev	4.6395
PM7_Back_Donation_Energy_ev	-1.063375
PM7_Electrophilicity_ev	2.5302645174562124
OPENEYE_Name	~{N}-[(1~{S},3~{R},4~{S})-1-[2-(4-ethyl-5-oxo-tetrazol-1-yl)ethyl]-3-methyl-4-piperidyl]-~{N}-(2-fluorophenyl)-2-methoxy-acetamide
SMILES	c1ccc(c(c1)N(C(=O)COC)C2CCN(CC2C)CCn3c(=O)n(nn3)CC)F
Canonical_SMILES	COCC(=O)N(c1ccccc1F)[C@H]1CCN(C[C@H]1C)CCn1nnn(c1=O)CC
InChI	1/C20H29FN6O3/c1-4-25-20(29)26(23-22-25)12-11-24-10-9-17(15(2)13-24)27(19(28)14-30-3)18-8-6-5-7-16(18)21/h5-8,15,17H,4,9-14H2,1-3H3
InChI_3D	1S/C20H29FN6O3/c1-4-25-20(29)26(23-22-25)12-11-24-10-9-17(15(2)13-24)27(19(28)14-30-3)18-8-6-5-7-16(18)21/h5-8,15,17H,4,9-14H2,1-3H3/t15-,17+/m1/s1
AuxInfo	1/0/N:15,14,16,18,2,1,4,3,9,10,20,19,11,17,12,6,13,5,8,7,30,21,22,25,23,24,26,28,27,29/rA:59cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;;s11;s9s12;s12;;;s8;s15;;s19;;d21;s7s18s21;s7s19s22;s10s11s20;s5s8s13;d7;d8;s16s17;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:.3467,-4.1187,0;-.6373,-4.2972,0;.6896,-3.1793,0;-1.285,-3.5284,0;.0419,-2.4105,0;-.9486,-2.5812,0;-.8082,5.6001,0;1.627,-.594,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;2.5912,.7997,0;-1.6833,8.1671,0;3.5532,-2.894,0;2.2691,-1.3606,0;-1.0933,7.3598,0;0,4.0104,0;0,3.0104,0;.4983,6.554,0;.8116,5.6025,0;-.5032,6.5524,0;0,5.0104,0;0,2.0104,0;.642,-.7667,0;-1.7589,5.29,0;1.97,.3454,0;2.9111,-2.1273,0;-1.5929,-1.8164,0;.6688,-4.5011,0;-.8067,-4.7676,0;1.1819,-3.0922,0;-1.7769,-3.6177,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.321,-.3833,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;-1.2797,8.4621,0;-2.087,7.8721,0;-1.9784,8.5708,0;3.1698,-3.215,0;3.9365,-2.5729,0;3.8742,-3.2773,0;1.8857,-1.6817,0;2.6524,-1.0396,0;-1.4969,7.0647,0;-.6896,7.6548,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	DB09172_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09172_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09172_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09172_p0.sdf