CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03830 (4121)

Formula C₁₄H₁₃N₆O₆P

MW 392.27

InChIKey DNKVHXNVVYQUDC-QXRDEEDENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.09

logP 0.8111

PSA 203.22

MR 93.6104

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.0772

PM7_Total_Energy_ev -4962.09959

PM7_Electronic_Energy_ev -33089.18026

PM7_Dipole_Debye 9.46705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.795

PM7_LUMO_Energy_ev -1.541

PM7_COSMO_Area_square_ang 373.76

PM7_COSMO_Volue_cubic_ang 399.07

PM7_Electron_Affinity_ev 1.541

PM7_Ionization_Energy_ev 8.795

PM7_Energy_Gap_ev 7.254

PM7_Global_Hardness_ev 3.627

PM7_Global_Softness_ev 0.27570995312930796

PM7_Chemical_Potential_ev -5.168

PM7_Electronigativity_ev 5.168

PM7_Back_Donation_Energy_ev -0.90675

PM7_Electrophilicity_ev 3.681861593603529

OPENEYE_Name phosphono 4-[(2-amino-4-oxo-3~{H}-pteridin-6-yl)methylamino]benzoate

SMILES c1cc(ccc1C(=O)OP(=O)(O)O)NCc2cnc3c(n2)c(=O)[nH]c(n3)N

Canonical_SMILES O=C(c1ccc(cc1)NCc1cnc2c(n1)c(=O)[nH]c(n2)N)OP(=O)(O)O

InChI 1/C14H13N6O6P/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)26-27(23,24)25/h1-4,6,16H,5H2,(H2,23,24,25)(H3,15,17,19,20,21)/f/h20,23-24H,15H2

InChI_3D 1S/C14H13N6O6P/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)26-27(23,24)25/h1-4,6,16H,5H2,(H2,23,24,25)(H3,15,17,19,20,21)

AuxInfo 1/1/N:1,2,3,4,14,5,6,7,9,8,10,11,13,12,19,20,15,16,17,18,21,22,23,24,25,26,27/E:(1,2)(3,4)(23,24,25)/F:1,2,3,4,14,5,6,7,9,8,10,11,13,12,19,20,15,16,17,18,21,22,24,25,23,26,27/E:(1,2)(3,4)(23,24)/rA:40nCCCCCCCCCCCCCCNNNNNNOOOOOOPHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;;d5;s8;s8;;s6;s9;s5d10;d8s9;s10d12;s11s12;s12;s7s14;d11;d13;;;;s13;d23s24s25s26;s1;s2;s3;s4;s5;s14;s14;s18;s19;s19;s20;s24;s25;/rC:-3.476,1.0028,0;-4.3413,-.501,0;-2.6047,.5014,0;-3.4701,-1.0024,0;0,1.0057,0;-4.3398,.499,0;-2.5974,-.5037,0;1.7371,0,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-5.2066,.9978,0;-.8653,-.5012,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;4.3394,1.5081,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-5.208,1.9978,0;-7.8054,1.4941,0;-6.4399,1.8621,0;-7.4374,.1286,0;-6.0719,.4966,0;-6.9386,.9953,0;-3.4774,1.5028,0;-4.7743,-.751,0;-2.1728,.7533,0;-3.4709,-1.5024,0;-.4337,1.2544,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2582,0;-1.7299,-1.5025,0;-6.6905,2.2947,0;-7.1868,-.304,0;

Duplicates DB03830

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03830.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03830.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03830.sdf

Formula	C₁₄H₁₃N₆O₆P
MW	392.27
InChIKey	DNKVHXNVVYQUDC-QXRDEEDENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.09
logP	0.8111
PSA	203.22
MR	93.6104
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.0772
PM7_Total_Energy_ev	-4962.09959
PM7_Electronic_Energy_ev	-33089.18026
PM7_Dipole_Debye	9.46705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.795
PM7_LUMO_Energy_ev	-1.541
PM7_COSMO_Area_square_ang	373.76
PM7_COSMO_Volue_cubic_ang	399.07
PM7_Electron_Affinity_ev	1.541
PM7_Ionization_Energy_ev	8.795
PM7_Energy_Gap_ev	7.254
PM7_Global_Hardness_ev	3.627
PM7_Global_Softness_ev	0.27570995312930796
PM7_Chemical_Potential_ev	-5.168
PM7_Electronigativity_ev	5.168
PM7_Back_Donation_Energy_ev	-0.90675
PM7_Electrophilicity_ev	3.681861593603529
OPENEYE_Name	phosphono 4-[(2-amino-4-oxo-3~{H}-pteridin-6-yl)methylamino]benzoate
SMILES	c1cc(ccc1C(=O)OP(=O)(O)O)NCc2cnc3c(n2)c(=O)[nH]c(n3)N
Canonical_SMILES	O=C(c1ccc(cc1)NCc1cnc2c(n1)c(=O)[nH]c(n2)N)OP(=O)(O)O
InChI	1/C14H13N6O6P/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)26-27(23,24)25/h1-4,6,16H,5H2,(H2,23,24,25)(H3,15,17,19,20,21)/f/h20,23-24H,15H2
InChI_3D	1S/C14H13N6O6P/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)26-27(23,24)25/h1-4,6,16H,5H2,(H2,23,24,25)(H3,15,17,19,20,21)
AuxInfo	1/1/N:1,2,3,4,14,5,6,7,9,8,10,11,13,12,19,20,15,16,17,18,21,22,23,24,25,26,27/E:(1,2)(3,4)(23,24,25)/F:1,2,3,4,14,5,6,7,9,8,10,11,13,12,19,20,15,16,17,18,21,22,24,25,23,26,27/E:(1,2)(3,4)(23,24)/rA:40nCCCCCCCCCCCCCCNNNNNNOOOOOOPHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;;d5;s8;s8;;s6;s9;s5d10;d8s9;s10d12;s11s12;s12;s7s14;d11;d13;;;;s13;d23s24s25s26;s1;s2;s3;s4;s5;s14;s14;s18;s19;s19;s20;s24;s25;/rC:-3.476,1.0028,0;-4.3413,-.501,0;-2.6047,.5014,0;-3.4701,-1.0024,0;0,1.0057,0;-4.3398,.499,0;-2.5974,-.5037,0;1.7371,0,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-5.2066,.9978,0;-.8653,-.5012,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;4.3394,1.5081,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-5.208,1.9978,0;-7.8054,1.4941,0;-6.4399,1.8621,0;-7.4374,.1286,0;-6.0719,.4966,0;-6.9386,.9953,0;-3.4774,1.5028,0;-4.7743,-.751,0;-2.1728,.7533,0;-3.4709,-1.5024,0;-.4337,1.2544,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2582,0;-1.7299,-1.5025,0;-6.6905,2.2947,0;-7.1868,-.304,0;
Duplicates	DB03830
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03830.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03830.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03830.sdf