CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09181_p7 (8820)

Formula C₂₅H₃₂FN₆O₂

MW 467.57

InChIKey RJSCINHYBGMIFT-OZQFZRCTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 3.1854

PSA 77.46

MR 133.985

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.7861

PM7_Total_Energy_ev -5667.92737

PM7_Electronic_Energy_ev -53737.75008

PM7_Dipole_Debye 5.73025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.978

PM7_LUMO_Energy_ev -3.782

PM7_COSMO_Area_square_ang 467.35

PM7_COSMO_Volue_cubic_ang 567.93

PM7_Electron_Affinity_ev 3.782

PM7_Ionization_Energy_ev 11.978

PM7_Energy_Gap_ev 8.196

PM7_Global_Hardness_ev 4.098

PM7_Global_Softness_ev 0.2440214738897023

PM7_Chemical_Potential_ev -7.88

PM7_Electronigativity_ev 7.88

PM7_Back_Donation_Energy_ev -1.0245

PM7_Electrophilicity_ev 7.576183504148365

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

SMILES c1ccc(cc1)C2(CC[NH+](CC2)CCn3c(=O)n(nn3)CC)N(c4ccccc4F)C(=O)CC

Canonical_SMILES CCC(=O)N([C@@]1(CC[N@H+](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/p+1/fC25H32FN6O2/h29H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;-2.1779,5.85,0;-.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;-3.1626,8.3771,0;-1.4227,-3.0477,0;-3.0937,7.3794,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-3.7917,5.7377,0;-3.4183,4.8083,0;-3.0248,6.3818,0;-2.4161,4.8783,0;0,2.0104,0;-1.1236,-1.3417,0;-1.2511,6.2254,0;.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;-3.6614,8.3426,0;-2.6637,8.4115,0;-3.197,8.8759,0;-1.0394,-3.3687,0;-1.806,-2.7267,0;-2.5949,7.4139,0;-3.5925,7.345,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-1.5099,3.0266,0;-.7451,3.6709,0;.3221,2.3928,0;

Duplicates DB09181_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09181_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09181_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09181_p7.sdf

Formula	C₂₅H₃₂FN₆O₂
MW	467.57
InChIKey	RJSCINHYBGMIFT-OZQFZRCTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	3.1854
PSA	77.46
MR	133.985
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.7861
PM7_Total_Energy_ev	-5667.92737
PM7_Electronic_Energy_ev	-53737.75008
PM7_Dipole_Debye	5.73025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.978
PM7_LUMO_Energy_ev	-3.782
PM7_COSMO_Area_square_ang	467.35
PM7_COSMO_Volue_cubic_ang	567.93
PM7_Electron_Affinity_ev	3.782
PM7_Ionization_Energy_ev	11.978
PM7_Energy_Gap_ev	8.196
PM7_Global_Hardness_ev	4.098
PM7_Global_Softness_ev	0.2440214738897023
PM7_Chemical_Potential_ev	-7.88
PM7_Electronigativity_ev	7.88
PM7_Back_Donation_Energy_ev	-1.0245
PM7_Electrophilicity_ev	7.576183504148365
OPENEYE_Name	~{N}-[1-[2-(4-ethyl-5-oxo-tetrazol-1-yl)ethyl]-4-phenyl-piperidin-1-ium-4-yl]-~{N}-(2-fluorophenyl)propanamide
SMILES	c1ccc(cc1)C2(CC[NH+](CC2)CCn3c(=O)n(nn3)CC)N(c4ccccc4F)C(=O)CC
Canonical_SMILES	CCC(=O)N([C@@]1(CC[N@H+](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/p+1/fC25H32FN6O2/h29H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;-2.1779,5.85,0;-.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;-3.1626,8.3771,0;-1.4227,-3.0477,0;-3.0937,7.3794,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-3.7917,5.7377,0;-3.4183,4.8083,0;-3.0248,6.3818,0;-2.4161,4.8783,0;0,2.0104,0;-1.1236,-1.3417,0;-1.2511,6.2254,0;.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;-3.6614,8.3426,0;-2.6637,8.4115,0;-3.197,8.8759,0;-1.0394,-3.3687,0;-1.806,-2.7267,0;-2.5949,7.4139,0;-3.5925,7.345,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-1.5099,3.0266,0;-.7451,3.6709,0;.3221,2.3928,0;
Duplicates	DB09181_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09181_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09181_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09181_p7.sdf