CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03160_p0 (3434)

Formula C₁₇H₂₇N₂O₈P

MW 418.38

InChIKey YXEXNGWPUWJMIT-YZXVHXDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 10

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.34

logP 2.1781

PSA 176.09

MR 101.267

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -419.32477

PM7_Total_Energy_ev -5366.92868

PM7_Electronic_Energy_ev -44646.40064

PM7_Dipole_Debye 7.5258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.022

PM7_LUMO_Energy_ev -0.467

PM7_COSMO_Area_square_ang 383.17

PM7_COSMO_Volue_cubic_ang 486.44

PM7_Electron_Affinity_ev 0.467

PM7_Ionization_Energy_ev 9.022

PM7_Energy_Gap_ev 8.555

PM7_Global_Hardness_ev 4.2775

PM7_Global_Softness_ev 0.23378141437755698

PM7_Chemical_Potential_ev -4.7445

PM7_Electronigativity_ev 4.7445

PM7_Back_Donation_Energy_ev -1.069375

PM7_Electrophilicity_ev 2.6312425774400934

OPENEYE_Name (8~{S})-8-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridyl]methylamino]-7-oxo-nonanoic acid

SMILES c1c(c(c(c(n1)C)O)CNC(C(=O)CCCCCC(=O)O)C)COP(=O)(O)O

Canonical_SMILES OC(=O)CCCCCC(=O)[C@@H](NCc1c(cnc(c1O)C)COP(=O)(O)O)C

InChI 1/C17H27N2O8P/c1-11(15(20)6-4-3-5-7-16(21)22)19-9-14-13(10-27-28(24,25)26)8-18-12(2)17(14)23/h8,11,19,23H,3-7,9-10H2,1-2H3,(H,21,22)(H2,24,25,26)/f/h21,24-25H

InChI_3D 1S/C17H27N2O8P/c1-11(15(20)6-4-3-5-7-16(21)22)19-9-14-13(10-27-28(24,25)26)8-18-12(2)17(14)23/h8,11,19,23H,3-7,9-10H2,1-2H3,(H,21,22)(H2,24,25,26)/t11-/m0/s1

AuxInfo 1/1/N:9,8,16,14,15,12,13,1,10,11,17,5,2,3,6,7,4,18,19,20,21,24,23,22,25,26,27,28/E:(21,22)(24,25,26)/F:9,8,16,14,15,12,13,1,10,11,17,5,2,3,6,7,4,18,19,20,24,21,23,25,26,22,27,28/E:(24,25)/rA:55cCCCCCCCCCCCCCCCCCNNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;;s5;;s3;s2;s6;s7;s12;s13;s14s15;s6s9;s1d5;s10s17;d6;d7;;s4;s7;;;s11;d22s25s26s27;s1;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s23;s24;s25;s26;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.366,-3.366,0;-5.634,-3.366,0;1.735,2.0001,0;1.7321,-3,0;0,-1,0;-1.7328,-.0038,0;-.634,-3.366,0;-4.634,-3.366,0;-1.634,-3.366,0;-3.634,-3.366,0;-2.634,-3.366,0;.866,-2.5,0;0,2.0104,0;0,-2,0;.866,-4.2321,0;-6.134,-2.5,0;-4.3287,-1.5075,0;1.7328,-.0038,0;-6.134,-4.232,0;-3.9647,-.141,0;-2.9621,-1.8716,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;1.4821,-3.433,0;1.9821,-2.567,0;2.1651,-3.25,0;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;-.634,-3.866,0;-.634,-2.866,0;-4.634,-2.866,0;-4.634,-3.866,0;-1.634,-3.866,0;-1.634,-2.866,0;-3.634,-2.866,0;-3.634,-3.866,0;-2.634,-3.866,0;-2.634,-2.866,0;1.116,-2.067,0;-.433,-2.25,0;2.1662,.2456,0;-6.634,-4.232,0;-4.4647,-.1417,0;-2.4621,-1.8708,0;

Duplicates DB03160_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03160_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03160_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03160_p0.sdf

Formula	C₁₇H₂₇N₂O₈P
MW	418.38
InChIKey	YXEXNGWPUWJMIT-YZXVHXDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	10
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.34
logP	2.1781
PSA	176.09
MR	101.267
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-419.32477
PM7_Total_Energy_ev	-5366.92868
PM7_Electronic_Energy_ev	-44646.40064
PM7_Dipole_Debye	7.5258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.022
PM7_LUMO_Energy_ev	-0.467
PM7_COSMO_Area_square_ang	383.17
PM7_COSMO_Volue_cubic_ang	486.44
PM7_Electron_Affinity_ev	0.467
PM7_Ionization_Energy_ev	9.022
PM7_Energy_Gap_ev	8.555
PM7_Global_Hardness_ev	4.2775
PM7_Global_Softness_ev	0.23378141437755698
PM7_Chemical_Potential_ev	-4.7445
PM7_Electronigativity_ev	4.7445
PM7_Back_Donation_Energy_ev	-1.069375
PM7_Electrophilicity_ev	2.6312425774400934
OPENEYE_Name	(8~{S})-8-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridyl]methylamino]-7-oxo-nonanoic acid
SMILES	c1c(c(c(c(n1)C)O)CNC(C(=O)CCCCCC(=O)O)C)COP(=O)(O)O
Canonical_SMILES	OC(=O)CCCCCC(=O)[C@@H](NCc1c(cnc(c1O)C)COP(=O)(O)O)C
InChI	1/C17H27N2O8P/c1-11(15(20)6-4-3-5-7-16(21)22)19-9-14-13(10-27-28(24,25)26)8-18-12(2)17(14)23/h8,11,19,23H,3-7,9-10H2,1-2H3,(H,21,22)(H2,24,25,26)/f/h21,24-25H
InChI_3D	1S/C17H27N2O8P/c1-11(15(20)6-4-3-5-7-16(21)22)19-9-14-13(10-27-28(24,25)26)8-18-12(2)17(14)23/h8,11,19,23H,3-7,9-10H2,1-2H3,(H,21,22)(H2,24,25,26)/t11-/m0/s1
AuxInfo	1/1/N:9,8,16,14,15,12,13,1,10,11,17,5,2,3,6,7,4,18,19,20,21,24,23,22,25,26,27,28/E:(21,22)(24,25,26)/F:9,8,16,14,15,12,13,1,10,11,17,5,2,3,6,7,4,18,19,20,24,21,23,25,26,22,27,28/E:(24,25)/rA:55cCCCCCCCCCCCCCCCCCNNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;;s5;;s3;s2;s6;s7;s12;s13;s14s15;s6s9;s1d5;s10s17;d6;d7;;s4;s7;;;s11;d22s25s26s27;s1;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s23;s24;s25;s26;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.366,-3.366,0;-5.634,-3.366,0;1.735,2.0001,0;1.7321,-3,0;0,-1,0;-1.7328,-.0038,0;-.634,-3.366,0;-4.634,-3.366,0;-1.634,-3.366,0;-3.634,-3.366,0;-2.634,-3.366,0;.866,-2.5,0;0,2.0104,0;0,-2,0;.866,-4.2321,0;-6.134,-2.5,0;-4.3287,-1.5075,0;1.7328,-.0038,0;-6.134,-4.232,0;-3.9647,-.141,0;-2.9621,-1.8716,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;1.4821,-3.433,0;1.9821,-2.567,0;2.1651,-3.25,0;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;-.634,-3.866,0;-.634,-2.866,0;-4.634,-2.866,0;-4.634,-3.866,0;-1.634,-3.866,0;-1.634,-2.866,0;-3.634,-2.866,0;-3.634,-3.866,0;-2.634,-3.866,0;-2.634,-2.866,0;1.116,-2.067,0;-.433,-2.25,0;2.1662,.2456,0;-6.634,-4.232,0;-4.4647,-.1417,0;-2.4621,-1.8708,0;
Duplicates	DB03160_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03160_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03160_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03160_p0.sdf