CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09181_p0 (8819)

Formula C₂₅H₃₁FN₆O₂

MW 466.56

InChIKey RJSCINHYBGMIFT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 2.9712

PSA 76.26

MR 133.022

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.97485

PM7_Total_Energy_ev -5660.59331

PM7_Electronic_Energy_ev -53022.9753

PM7_Dipole_Debye 4.77547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.855

PM7_LUMO_Energy_ev -0.553

PM7_COSMO_Area_square_ang 466.54

PM7_COSMO_Volue_cubic_ang 565.19

PM7_Electron_Affinity_ev 0.553

PM7_Ionization_Energy_ev 8.855

PM7_Energy_Gap_ev 8.302

PM7_Global_Hardness_ev 4.151

PM7_Global_Softness_ev 0.2409058058299205

PM7_Chemical_Potential_ev -4.704

PM7_Electronigativity_ev 4.704

PM7_Back_Donation_Energy_ev -1.03775

PM7_Electrophilicity_ev 2.665335581787521

OPENEYE_Name ~{N}-[1-[2-(4-ethyl-5-oxo-tetrazol-1-yl)ethyl]-4-phenyl-4-piperidyl]-~{N}-(2-fluorophenyl)propanamide

SMILES c1ccc(cc1)C2(CCN(CC2)CCn3c(=O)n(nn3)CC)N(c4ccccc4F)C(=O)CC

Canonical_SMILES CCC(=O)N(C1(CCN(CC1)CCn1nnn(c1=O)CC)c1ccccc1)c1ccccc1F

InChI 1/C25H31FN6O2/c1-3-23(33)32(22-13-9-8-12-21(22)26)25(20-10-6-5-7-11-20)14-16-29(17-15-25)18-19-31-24(34)30(4-2)27-28-31/h5-13H,3-4,14-19H2,1-2H3

InChI_3D 1S/C25H31FN6O2/c1-3-23(33)32(22-13-9-8-12-21(22)26)25(20-10-6-5-7-11-20)14-16-29(17-15-25)18-19-31-24(34)30(4-2)27-28-31/h5-13H,3-4,14-19H2,1-2H3

AuxInfo 1/0/N:20,21,22,23,1,2,3,5,4,6,7,9,8,15,16,17,18,25,24,10,12,11,14,13,19,34,26,27,30,28,29,31,33,32/E:(6,7)(10,11)(14,15)(16,17)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;;s15;s16;s10s15s16;;;s14s20;s21;;s24;;d26;s13s23s26;s13s24s27;s17s18s25;s11s14s19;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:1.9328,-2.308,0;.9483,-2.4835,0;2.2785,-1.3696,0;-4.4754,-1.6393,0;-4.8238,-.702,0;.3029,-1.7129,0;1.6331,-.5989,0;-3.4904,-1.812,0;-4.1807,.0706,0;.642,-.7667,0;-2.8473,-1.0394,0;-3.1892,-.0942,0;-.8082,5.6001,0;-.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;-1.6833,8.1671,0;-1.4227,-3.0477,0;-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;-1.1236,-1.3417,0;-1.7589,5.29,0;.2043,-2.4537,0;-2.5494,.6743,0;2.2538,-2.6913,0;.7775,-2.9535,0;2.7711,-1.2839,0;-4.7953,-2.0236,0;-5.3167,-.6178,0;-.1893,-1.8007,0;1.8059,-.1298,0;-3.3182,-2.2814,0;-4.355,.5392,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.6814,-4.1354,0;-2.4481,-3.4933,0;-2.3858,-4.1977,0;-1.2797,8.4621,0;-2.087,7.8721,0;-1.9784,8.5708,0;-1.0394,-3.3687,0;-1.806,-2.7267,0;-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 DB09181_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09181_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09181_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09181_p0.sdf

Formula	C₂₅H₃₁FN₆O₂
MW	466.56
InChIKey	RJSCINHYBGMIFT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	2.9712
PSA	76.26
MR	133.022
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.97485
PM7_Total_Energy_ev	-5660.59331
PM7_Electronic_Energy_ev	-53022.9753
PM7_Dipole_Debye	4.77547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.855
PM7_LUMO_Energy_ev	-0.553
PM7_COSMO_Area_square_ang	466.54
PM7_COSMO_Volue_cubic_ang	565.19
PM7_Electron_Affinity_ev	0.553
PM7_Ionization_Energy_ev	8.855
PM7_Energy_Gap_ev	8.302
PM7_Global_Hardness_ev	4.151
PM7_Global_Softness_ev	0.2409058058299205
PM7_Chemical_Potential_ev	-4.704
PM7_Electronigativity_ev	4.704
PM7_Back_Donation_Energy_ev	-1.03775
PM7_Electrophilicity_ev	2.665335581787521
OPENEYE_Name	~{N}-[1-[2-(4-ethyl-5-oxo-tetrazol-1-yl)ethyl]-4-phenyl-4-piperidyl]-~{N}-(2-fluorophenyl)propanamide
SMILES	c1ccc(cc1)C2(CCN(CC2)CCn3c(=O)n(nn3)CC)N(c4ccccc4F)C(=O)CC
Canonical_SMILES	CCC(=O)N(C1(CCN(CC1)CCn1nnn(c1=O)CC)c1ccccc1)c1ccccc1F
InChI	1/C25H31FN6O2/c1-3-23(33)32(22-13-9-8-12-21(22)26)25(20-10-6-5-7-11-20)14-16-29(17-15-25)18-19-31-24(34)30(4-2)27-28-31/h5-13H,3-4,14-19H2,1-2H3
InChI_3D	1S/C25H31FN6O2/c1-3-23(33)32(22-13-9-8-12-21(22)26)25(20-10-6-5-7-11-20)14-16-29(17-15-25)18-19-31-24(34)30(4-2)27-28-31/h5-13H,3-4,14-19H2,1-2H3
AuxInfo	1/0/N:20,21,22,23,1,2,3,5,4,6,7,9,8,15,16,17,18,25,24,10,12,11,14,13,19,34,26,27,30,28,29,31,33,32/E:(6,7)(10,11)(14,15)(16,17)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;;s15;s16;s10s15s16;;;s14s20;s21;;s24;;d26;s13s23s26;s13s24s27;s17s18s25;s11s14s19;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:1.9328,-2.308,0;.9483,-2.4835,0;2.2785,-1.3696,0;-4.4754,-1.6393,0;-4.8238,-.702,0;.3029,-1.7129,0;1.6331,-.5989,0;-3.4904,-1.812,0;-4.1807,.0706,0;.642,-.7667,0;-2.8473,-1.0394,0;-3.1892,-.0942,0;-.8082,5.6001,0;-.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;-1.6833,8.1671,0;-1.4227,-3.0477,0;-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;-1.1236,-1.3417,0;-1.7589,5.29,0;.2043,-2.4537,0;-2.5494,.6743,0;2.2538,-2.6913,0;.7775,-2.9535,0;2.7711,-1.2839,0;-4.7953,-2.0236,0;-5.3167,-.6178,0;-.1893,-1.8007,0;1.8059,-.1298,0;-3.3182,-2.2814,0;-4.355,.5392,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.6814,-4.1354,0;-2.4481,-3.4933,0;-2.3858,-4.1977,0;-1.2797,8.4621,0;-2.087,7.8721,0;-1.9784,8.5708,0;-1.0394,-3.3687,0;-1.806,-2.7267,0;-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	DB09181_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09181_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09181_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09181_p0.sdf