CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14805 (12037)

Formula C₁₈H₂₃FN₄O₈

MW 442.4

InChIKey OLWVRJUNLXQDSP-ZOANGKKDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 19

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 12

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.27

logP 1.3639

PSA 195.02

MR 101.576

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -384.02282

PM7_Total_Energy_ev -6096.08551

PM7_Electronic_Energy_ev -51441.55805

PM7_Dipole_Debye 7.5638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.031

PM7_LUMO_Energy_ev -0.974

PM7_COSMO_Area_square_ang 389.19

PM7_COSMO_Volue_cubic_ang 505.39

PM7_Electron_Affinity_ev 0.974

PM7_Ionization_Energy_ev 10.031

PM7_Energy_Gap_ev 9.057

PM7_Global_Hardness_ev 4.5285

PM7_Global_Softness_ev 0.2208236722976703

PM7_Chemical_Potential_ev -5.5025

PM7_Electronigativity_ev 5.5025

PM7_Back_Donation_Energy_ev -1.132125

PM7_Electrophilicity_ev 3.3429950590703323

OPENEYE_Name (2~{S})-2-[[(1~{S})-1-carboxy-5-[(6-fluoropyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid

SMILES c1cc(ncc1C(=O)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)CCC(=O)O)F

Canonical_SMILES O=C(N[C@H](C(=O)O)CCC(=O)O)N[C@H](C(=O)O)CCCCNC(=O)c1ccc(nc1)F

InChI 1/C18H23FN4O8/c19-13-6-4-10(9-21-13)15(26)20-8-2-1-3-11(16(27)28)22-18(31)23-12(17(29)30)5-7-14(24)25/h4,6,9,11-12H,1-3,5,7-8H2,(H,20,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/f/h20,22-24,27,29H

InChI_3D 1S/C18H23FN4O8/c19-13-6-4-10(9-21-13)15(26)20-8-2-1-3-11(16(27)28)22-18(31)23-12(17(29)30)5-7-14(24)25/h4,6,9,11-12H,1-3,5,7-8H2,(H,20,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t11-,12-/m0/s1

AuxInfo 1/1/N:13,14,15,1,12,2,11,16,3,4,18,17,5,7,6,9,8,10,31,20,19,22,21,24,28,23,26,30,25,29,27/E:(24,25)(27,28)(29,30)/F:13,14,15,1,12,2,11,16,3,4,18,17,5,7,6,9,8,10,31,20,19,22,21,28,24,23,30,26,29,25,27/rA:54cCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s4;;;;;s7;s11;;s13;s13;s14;s8s12;s9s15;s3d5;s6s16;s10s17;s10s18;d6;d7;d8;d9;d10;s7;s8;s9;s5;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s21;s22;s28;s29;s30;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7328,-.0038,0;12.9904,-.5201,0;10.8889,-2.8831,0;6.4248,-2.8766,0;8.6581,-2.0138,0;12.1236,-1.0188,0;11.2569,-1.5176,0;5.1954,-1.0088,0;4.3301,-.5075,0;6.0607,-1.51,0;3.4648,-.0063,0;10.3901,-2.0163,0;6.926,-2.0113,0;0,2.0104,0;2.5995,.495,0;9.5234,-2.5151,0;7.7913,-2.5125,0;1.7313,-1.0038,0;12.9918,.4799,0;10.3876,-3.7484,0;5.4248,-2.8751,0;8.6595,-1.0138,0;13.8557,-1.0213,0;11.8889,-2.8845,0;6.9235,-3.7433,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;12.373,-1.4522,0;11.8743,-.5855,0;11.5063,-1.9509,0;11.0075,-1.0842,0;5.4461,-.5761,0;4.9448,-1.4414,0;4.0795,-.9402,0;4.5808,-.0749,0;6.3114,-1.0774,0;5.8101,-1.9427,0;3.2142,-.4389,0;3.7155,.4264,0;10.1408,-1.5829,0;7.1767,-1.5786,0;2.6003,.995,0;9.5227,-3.0151,0;7.7906,-3.0125,0;14.2891,-.772,0;12.1383,-3.3179,0;6.6729,-4.176,0;

Duplicates DB14805

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14805.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14805.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14805.sdf

Formula	C₁₈H₂₃FN₄O₈
MW	442.4
InChIKey	OLWVRJUNLXQDSP-ZOANGKKDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	19
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	12
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.27
logP	1.3639
PSA	195.02
MR	101.576
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-384.02282
PM7_Total_Energy_ev	-6096.08551
PM7_Electronic_Energy_ev	-51441.55805
PM7_Dipole_Debye	7.5638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.031
PM7_LUMO_Energy_ev	-0.974
PM7_COSMO_Area_square_ang	389.19
PM7_COSMO_Volue_cubic_ang	505.39
PM7_Electron_Affinity_ev	0.974
PM7_Ionization_Energy_ev	10.031
PM7_Energy_Gap_ev	9.057
PM7_Global_Hardness_ev	4.5285
PM7_Global_Softness_ev	0.2208236722976703
PM7_Chemical_Potential_ev	-5.5025
PM7_Electronigativity_ev	5.5025
PM7_Back_Donation_Energy_ev	-1.132125
PM7_Electrophilicity_ev	3.3429950590703323
OPENEYE_Name	(2~{S})-2-[[(1~{S})-1-carboxy-5-[(6-fluoropyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
SMILES	c1cc(ncc1C(=O)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)CCC(=O)O)F
Canonical_SMILES	O=C(N[C@H](C(=O)O)CCC(=O)O)N[C@H](C(=O)O)CCCCNC(=O)c1ccc(nc1)F
InChI	1/C18H23FN4O8/c19-13-6-4-10(9-21-13)15(26)20-8-2-1-3-11(16(27)28)22-18(31)23-12(17(29)30)5-7-14(24)25/h4,6,9,11-12H,1-3,5,7-8H2,(H,20,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/f/h20,22-24,27,29H
InChI_3D	1S/C18H23FN4O8/c19-13-6-4-10(9-21-13)15(26)20-8-2-1-3-11(16(27)28)22-18(31)23-12(17(29)30)5-7-14(24)25/h4,6,9,11-12H,1-3,5,7-8H2,(H,20,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t11-,12-/m0/s1
AuxInfo	1/1/N:13,14,15,1,12,2,11,16,3,4,18,17,5,7,6,9,8,10,31,20,19,22,21,24,28,23,26,30,25,29,27/E:(24,25)(27,28)(29,30)/F:13,14,15,1,12,2,11,16,3,4,18,17,5,7,6,9,8,10,31,20,19,22,21,28,24,23,30,26,29,25,27/rA:54cCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s4;;;;;s7;s11;;s13;s13;s14;s8s12;s9s15;s3d5;s6s16;s10s17;s10s18;d6;d7;d8;d9;d10;s7;s8;s9;s5;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s21;s22;s28;s29;s30;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7328,-.0038,0;12.9904,-.5201,0;10.8889,-2.8831,0;6.4248,-2.8766,0;8.6581,-2.0138,0;12.1236,-1.0188,0;11.2569,-1.5176,0;5.1954,-1.0088,0;4.3301,-.5075,0;6.0607,-1.51,0;3.4648,-.0063,0;10.3901,-2.0163,0;6.926,-2.0113,0;0,2.0104,0;2.5995,.495,0;9.5234,-2.5151,0;7.7913,-2.5125,0;1.7313,-1.0038,0;12.9918,.4799,0;10.3876,-3.7484,0;5.4248,-2.8751,0;8.6595,-1.0138,0;13.8557,-1.0213,0;11.8889,-2.8845,0;6.9235,-3.7433,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;12.373,-1.4522,0;11.8743,-.5855,0;11.5063,-1.9509,0;11.0075,-1.0842,0;5.4461,-.5761,0;4.9448,-1.4414,0;4.0795,-.9402,0;4.5808,-.0749,0;6.3114,-1.0774,0;5.8101,-1.9427,0;3.2142,-.4389,0;3.7155,.4264,0;10.1408,-1.5829,0;7.1767,-1.5786,0;2.6003,.995,0;9.5227,-3.0151,0;7.7906,-3.0125,0;14.2891,-.772,0;12.1383,-3.3179,0;6.6729,-4.176,0;
Duplicates	DB14805
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14805.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14805.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14805.sdf