CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01858 (2097)

Formula C₂₃H₂₉FN₄O₄

MW 444.51

InChIKey QTPYRNAKLBXKNP-ZFAKBIADNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.47

logP 4.2183

PSA 113.18

MR 117.331

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.74768

PM7_Total_Energy_ev -5607.40466

PM7_Electronic_Energy_ev -50137.55214

PM7_Dipole_Debye 9.20942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.132

PM7_LUMO_Energy_ev -0.657

PM7_COSMO_Area_square_ang 441.78

PM7_COSMO_Volue_cubic_ang 540.11

PM7_Electron_Affinity_ev 0.657

PM7_Ionization_Energy_ev 9.132

PM7_Energy_Gap_ev 8.475

PM7_Global_Hardness_ev 4.2375

PM7_Global_Softness_ev 0.2359882005899705

PM7_Chemical_Potential_ev -4.8945

PM7_Electronigativity_ev 4.8945

PM7_Back_Donation_Energy_ev -1.059375

PM7_Electrophilicity_ev 2.82668203539823

OPENEYE_Name [1-[(4-fluorophenyl)methyl]cyclobutyl]methyl ~{N}-[(1~{S})-1-[2-oxo-2-(1~{H}-pyrazol-5-ylamino)acetyl]pentyl]carbamate

SMILES c1cc(ccc1CC2(CCC2)COC(=O)NC(C(=O)C(=O)Nc3ccn[nH]3)CCCC)F

Canonical_SMILES CCCC[C@@H](C(=O)C(=O)Nc1ccn[nH]1)NC(=O)OCC1(CCC1)Cc1ccc(cc1)F

InChI 1/C23H29FN4O4/c1-2-3-5-18(20(29)21(30)27-19-10-13-25-28-19)26-22(31)32-15-23(11-4-12-23)14-16-6-8-17(24)9-7-16/h6-10,13,18H,2-5,11-12,14-15H2,1H3,(H,26,31)(H2,25,27,28,30)/f/h26-28H

InChI_3D 1S/C23H29FN4O4/c1-2-3-5-18(20(29)21(30)27-19-10-13-25-28-19)26-22(31)32-15-23(11-4-12-23)14-16-6-8-17(24)9-7-16/h6-10,13,18H,2-5,11-12,14-15H2,1H3,(H,26,31)(H2,25,27,28,30)/t18-/m0/s1

AuxInfo 1/1/N:17,20,21,13,22,1,2,3,4,5,14,15,6,18,19,7,8,23,9,10,11,12,16,32,24,27,26,25,28,29,30,31/E:(6,7)(8,9)(11,12)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;;s10;;;s13;s13;s14s15;;s7s16;s16;s17;s20;s21;s10s22;d6;s9s24;s9s11;s12s23;d10;d11;d12;s12s19;s8;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s26;s27;/rC:6.2001,4.0731,0;4.7952,3.055,0;5.6102,4.887,0;4.2054,3.8689,0;;-.3065,.9518,0;5.7896,3.1612,0;4.6099,4.7891,0;1.0015,0,0;3.1698,-1.5161,0;2.583,-.7064,0;4.8708,.1687,0;8.7998,.7115,0;8.213,1.5212,0;7.9901,.1247,0;7.4033,.9344,0;4.3711,-3.4021,0;6.3764,2.3515,0;6.5936,.3476,0;5.3657,-3.2988,0;5.2624,-2.3041,0;5.1591,-1.3095,0;4.1644,-1.4128,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;4.0611,-.4181,0;2.7619,-2.4292,0;2.9908,.2067,0;4.7675,1.1633,0;5.7839,-.2392,0;4.0231,5.5988,0;6.6975,4.124,0;4.592,2.5981,0;5.8155,5.3429,0;3.7082,3.8158,0;-.2944,-.4041,0;-.7821,1.1061,0;9.0933,.3067,0;9.2047,1.0049,0;8.6179,1.8147,0;7.9196,1.9261,0;7.5853,-.1687,0;8.2835,-.2801,0;4.3194,-2.9048,0;4.4227,-3.8994,0;3.8737,-3.4538,0;5.9715,2.0581,0;6.7813,2.6449,0;6.3002,.7525,0;6.887,-.0572,0;5.863,-3.2471,0;5.4174,-3.7961,0;4.7651,-2.3558,0;5.7597,-2.2524,0;5.6564,-1.2578,0;5.1074,-.8121,0;4.2161,-1.9101,0;1.789,1.1056,0;1.3844,-1.2663,0;3.6046,-.2142,0;

Duplicates DB01858

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01858.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01858.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01858.sdf

Formula	C₂₃H₂₉FN₄O₄
MW	444.51
InChIKey	QTPYRNAKLBXKNP-ZFAKBIADNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.47
logP	4.2183
PSA	113.18
MR	117.331
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.74768
PM7_Total_Energy_ev	-5607.40466
PM7_Electronic_Energy_ev	-50137.55214
PM7_Dipole_Debye	9.20942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.132
PM7_LUMO_Energy_ev	-0.657
PM7_COSMO_Area_square_ang	441.78
PM7_COSMO_Volue_cubic_ang	540.11
PM7_Electron_Affinity_ev	0.657
PM7_Ionization_Energy_ev	9.132
PM7_Energy_Gap_ev	8.475
PM7_Global_Hardness_ev	4.2375
PM7_Global_Softness_ev	0.2359882005899705
PM7_Chemical_Potential_ev	-4.8945
PM7_Electronigativity_ev	4.8945
PM7_Back_Donation_Energy_ev	-1.059375
PM7_Electrophilicity_ev	2.82668203539823
OPENEYE_Name	[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl ~{N}-[(1~{S})-1-[2-oxo-2-(1~{H}-pyrazol-5-ylamino)acetyl]pentyl]carbamate
SMILES	c1cc(ccc1CC2(CCC2)COC(=O)NC(C(=O)C(=O)Nc3ccn[nH]3)CCCC)F
Canonical_SMILES	CCCC[C@@H](C(=O)C(=O)Nc1ccn[nH]1)NC(=O)OCC1(CCC1)Cc1ccc(cc1)F
InChI	1/C23H29FN4O4/c1-2-3-5-18(20(29)21(30)27-19-10-13-25-28-19)26-22(31)32-15-23(11-4-12-23)14-16-6-8-17(24)9-7-16/h6-10,13,18H,2-5,11-12,14-15H2,1H3,(H,26,31)(H2,25,27,28,30)/f/h26-28H
InChI_3D	1S/C23H29FN4O4/c1-2-3-5-18(20(29)21(30)27-19-10-13-25-28-19)26-22(31)32-15-23(11-4-12-23)14-16-6-8-17(24)9-7-16/h6-10,13,18H,2-5,11-12,14-15H2,1H3,(H,26,31)(H2,25,27,28,30)/t18-/m0/s1
AuxInfo	1/1/N:17,20,21,13,22,1,2,3,4,5,14,15,6,18,19,7,8,23,9,10,11,12,16,32,24,27,26,25,28,29,30,31/E:(6,7)(8,9)(11,12)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;;s10;;;s13;s13;s14s15;;s7s16;s16;s17;s20;s21;s10s22;d6;s9s24;s9s11;s12s23;d10;d11;d12;s12s19;s8;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s26;s27;/rC:6.2001,4.0731,0;4.7952,3.055,0;5.6102,4.887,0;4.2054,3.8689,0;;-.3065,.9518,0;5.7896,3.1612,0;4.6099,4.7891,0;1.0015,0,0;3.1698,-1.5161,0;2.583,-.7064,0;4.8708,.1687,0;8.7998,.7115,0;8.213,1.5212,0;7.9901,.1247,0;7.4033,.9344,0;4.3711,-3.4021,0;6.3764,2.3515,0;6.5936,.3476,0;5.3657,-3.2988,0;5.2624,-2.3041,0;5.1591,-1.3095,0;4.1644,-1.4128,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;4.0611,-.4181,0;2.7619,-2.4292,0;2.9908,.2067,0;4.7675,1.1633,0;5.7839,-.2392,0;4.0231,5.5988,0;6.6975,4.124,0;4.592,2.5981,0;5.8155,5.3429,0;3.7082,3.8158,0;-.2944,-.4041,0;-.7821,1.1061,0;9.0933,.3067,0;9.2047,1.0049,0;8.6179,1.8147,0;7.9196,1.9261,0;7.5853,-.1687,0;8.2835,-.2801,0;4.3194,-2.9048,0;4.4227,-3.8994,0;3.8737,-3.4538,0;5.9715,2.0581,0;6.7813,2.6449,0;6.3002,.7525,0;6.887,-.0572,0;5.863,-3.2471,0;5.4174,-3.7961,0;4.7651,-2.3558,0;5.7597,-2.2524,0;5.6564,-1.2578,0;5.1074,-.8121,0;4.2161,-1.9101,0;1.789,1.1056,0;1.3844,-1.2663,0;3.6046,-.2142,0;
Duplicates	DB01858
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01858.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01858.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01858.sdf