CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04266 (4579)

Formula C₁₄H₂₆N₃O₉P

MW 411.35

InChIKey BMATWAHJJFXMFA-WFWZOYDHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 18

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 12

HB_Donor 9

HB_Acceptor 9

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -2.57

logP -2.4864

PSA 226.01

MR 96.0454

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -453.36607

PM7_Total_Energy_ev -5466.2901

PM7_Electronic_Energy_ev -40233.33761

PM7_Dipole_Debye 8.1466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.294

PM7_LUMO_Energy_ev -0.283

PM7_COSMO_Area_square_ang 419.5

PM7_COSMO_Volue_cubic_ang 461.65

PM7_Electron_Affinity_ev 0.283

PM7_Ionization_Energy_ev 9.294

PM7_Energy_Gap_ev 9.011

PM7_Global_Hardness_ev 4.5055

PM7_Global_Softness_ev 0.2219509488403063

PM7_Chemical_Potential_ev -4.7885

PM7_Electronigativity_ev 4.7885

PM7_Back_Donation_Energy_ev -1.126375

PM7_Electrophilicity_ev 2.544637914770836

OPENEYE_Name 5-[2,4-dioxo-6-[[(2~{S},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl]amino]-1~{H}-pyrimidin-5-yl]pentylphosphonic acid

SMILES c1(c([nH]c(=O)[nH]c1=O)NCC(C(C(CO)O)O)O)CCCCCP(=O)(O)O

Canonical_SMILES OC[C@H]([C@H]([C@H](CNc1[nH]c(=O)[nH]c(=O)c1CCCCCP(=O)(O)O)O)O)O

InChI 1/C14H26N3O9P/c18-7-10(20)11(21)9(19)6-15-12-8(13(22)17-14(23)16-12)4-2-1-3-5-27(24,25)26/h9-11,18-21H,1-7H2,(H2,24,25,26)(H3,15,16,17,22,23)/f/h15-17,24-25H

InChI_3D 1S/C14H26N3O9P/c18-7-10(20)11(21)9(19)6-15-12-8(13(22)17-14(23)16-12)4-2-1-3-5-27(24,25)26/h9-11,18-21H,1-7H2,(H2,24,25,26)(H3,15,16,17,22,23)/t9-,10+,11-/m0/s1

AuxInfo 1/1/N:7,6,8,5,11,9,10,1,12,13,14,2,3,4,17,15,16,21,22,23,24,18,19,20,25,26,27/E:(24,25,26)/F:7,6,8,5,11,9,10,1,12,13,14,2,3,4,17,15,16,21,22,23,24,18,19,25,26,20,27/E:(24,25)/rA:53cCCCCCCCCCCCCCCNNNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s1;s5;s6;s7;;;s8;s9;s10;s12s13;s2s4;s3s4;s2s9;d3;d4;;s10;s12;s13;s14;;;s11d20s25s26;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s21;s22;s23;s24;s25;s26;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-1.7307,-1.0024,0;-2.596,-1.5036,0;-3.4613,-2.0048,0;-.8704,2.5026,0;-.8819,6.5026,0;-4.3267,-2.506,0;-.8732,3.5026,0;-.879,5.5026,0;-.8761,4.5026,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-5.6932,-2.1418,0;-.8848,7.5026,0;.1268,3.5055,0;.121,5.5055,0;-1.8761,4.4997,0;-4.6908,-3.8725,0;-6.0573,-3.5084,0;-5.192,-3.0072,0;-1.1159,-.0685,0;-.6147,-.9339,0;-1.9813,-.5697,0;-1.4801,-1.4351,0;-2.8466,-1.0709,0;-2.3454,-1.9363,0;-3.7119,-1.5721,0;-3.2107,-2.4375,0;-1.3704,2.5011,0;-.3704,2.504,0;-1.3819,6.5011,0;-.3819,6.504,0;-4.5773,-2.0733,0;-4.0761,-2.9387,0;-1.3732,3.5011,0;-1.379,5.5011,0;-.3761,4.504,0;.8674,2.0126,0;2.1675,-.2506,0;-1.2998,1.2513,0;-1.3185,7.7513,0;.378,3.0732,0;.3697,5.9392,0;-2.1249,4.066,0;-4.9402,-4.3059,0;-6.4907,-3.259,0;

Duplicates DB04266

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04266.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04266.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04266.sdf

Formula	C₁₄H₂₆N₃O₉P
MW	411.35
InChIKey	BMATWAHJJFXMFA-WFWZOYDHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	18
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	12
HB_Donor	9
HB_Acceptor	9
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-2.57
logP	-2.4864
PSA	226.01
MR	96.0454
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-453.36607
PM7_Total_Energy_ev	-5466.2901
PM7_Electronic_Energy_ev	-40233.33761
PM7_Dipole_Debye	8.1466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.294
PM7_LUMO_Energy_ev	-0.283
PM7_COSMO_Area_square_ang	419.5
PM7_COSMO_Volue_cubic_ang	461.65
PM7_Electron_Affinity_ev	0.283
PM7_Ionization_Energy_ev	9.294
PM7_Energy_Gap_ev	9.011
PM7_Global_Hardness_ev	4.5055
PM7_Global_Softness_ev	0.2219509488403063
PM7_Chemical_Potential_ev	-4.7885
PM7_Electronigativity_ev	4.7885
PM7_Back_Donation_Energy_ev	-1.126375
PM7_Electrophilicity_ev	2.544637914770836
OPENEYE_Name	5-[2,4-dioxo-6-[[(2~{S},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl]amino]-1~{H}-pyrimidin-5-yl]pentylphosphonic acid
SMILES	c1(c([nH]c(=O)[nH]c1=O)NCC(C(C(CO)O)O)O)CCCCCP(=O)(O)O
Canonical_SMILES	OC[C@H]([C@H]([C@H](CNc1[nH]c(=O)[nH]c(=O)c1CCCCCP(=O)(O)O)O)O)O
InChI	1/C14H26N3O9P/c18-7-10(20)11(21)9(19)6-15-12-8(13(22)17-14(23)16-12)4-2-1-3-5-27(24,25)26/h9-11,18-21H,1-7H2,(H2,24,25,26)(H3,15,16,17,22,23)/f/h15-17,24-25H
InChI_3D	1S/C14H26N3O9P/c18-7-10(20)11(21)9(19)6-15-12-8(13(22)17-14(23)16-12)4-2-1-3-5-27(24,25)26/h9-11,18-21H,1-7H2,(H2,24,25,26)(H3,15,16,17,22,23)/t9-,10+,11-/m0/s1
AuxInfo	1/1/N:7,6,8,5,11,9,10,1,12,13,14,2,3,4,17,15,16,21,22,23,24,18,19,20,25,26,27/E:(24,25,26)/F:7,6,8,5,11,9,10,1,12,13,14,2,3,4,17,15,16,21,22,23,24,18,19,25,26,20,27/E:(24,25)/rA:53cCCCCCCCCCCCCCCNNNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s1;s5;s6;s7;;;s8;s9;s10;s12s13;s2s4;s3s4;s2s9;d3;d4;;s10;s12;s13;s14;;;s11d20s25s26;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s21;s22;s23;s24;s25;s26;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-1.7307,-1.0024,0;-2.596,-1.5036,0;-3.4613,-2.0048,0;-.8704,2.5026,0;-.8819,6.5026,0;-4.3267,-2.506,0;-.8732,3.5026,0;-.879,5.5026,0;-.8761,4.5026,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-5.6932,-2.1418,0;-.8848,7.5026,0;.1268,3.5055,0;.121,5.5055,0;-1.8761,4.4997,0;-4.6908,-3.8725,0;-6.0573,-3.5084,0;-5.192,-3.0072,0;-1.1159,-.0685,0;-.6147,-.9339,0;-1.9813,-.5697,0;-1.4801,-1.4351,0;-2.8466,-1.0709,0;-2.3454,-1.9363,0;-3.7119,-1.5721,0;-3.2107,-2.4375,0;-1.3704,2.5011,0;-.3704,2.504,0;-1.3819,6.5011,0;-.3819,6.504,0;-4.5773,-2.0733,0;-4.0761,-2.9387,0;-1.3732,3.5011,0;-1.379,5.5011,0;-.3761,4.504,0;.8674,2.0126,0;2.1675,-.2506,0;-1.2998,1.2513,0;-1.3185,7.7513,0;.378,3.0732,0;.3697,5.9392,0;-2.1249,4.066,0;-4.9402,-4.3059,0;-6.4907,-3.259,0;
Duplicates	DB04266
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04266.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04266.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04266.sdf