CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00563_s0_p0_t0 (607)

Formula C₂₀H₂₂N₈O₅

MW 454.44

InChIKey CFTUWOOVULEXMX-SAQTZQKONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 13

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -2

logP 1.3848

PSA 214.17

MR 118.038

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.82793

PM7_Total_Energy_ev -5718.07427

PM7_Electronic_Energy_ev -51202.56859

PM7_Dipole_Debye 8.88888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.303

PM7_LUMO_Energy_ev -1.288

PM7_COSMO_Area_square_ang 409

PM7_COSMO_Volue_cubic_ang 511.34

PM7_Electron_Affinity_ev 1.288

PM7_Ionization_Energy_ev 8.303

PM7_Energy_Gap_ev 7.015

PM7_Global_Hardness_ev 3.5075

PM7_Global_Softness_ev 0.2851033499643621

PM7_Chemical_Potential_ev -4.7955

PM7_Electronigativity_ev 4.7955

PM7_Back_Donation_Energy_ev -0.876875

PM7_Electrophilicity_ev 3.2782352459016395

OPENEYE_Name (2~{S})-2-[[4-[(4-amino-2-imino-pteridin-3-ium-1-id-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioic acid

SMILES c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)N(C)Cc2cnc3c(n2)c([nH+]c(=N)[n-]3)N

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)[nH]c(=N)[nH]2)C

InChI 1/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H7,21,22,23,25,26,27,29,30,31,32,33)/f/h22,25-26,29,32H,21H2

InChI_3D 1S/C20H23N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13,26H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,27)/t13-/m0/s1

AuxInfo 1/6/N:16,1,2,3,4,19,18,5,17,6,9,7,20,14,8,11,10,13,15,12,26,24,21,22,27,25,23,28,30,32,29,31,33/E:(2,3)(4,5)(29,30)(32,33)/F:16,1,2,3,4,19,18,5,17,6,9,7,20,14,8,11,10,13,15,12,26,24,21,22,27,25,23,28,32,30,29,33,31/E:(2,3)(4,5)/rA:55cCCCCCCCCCCCCCCCCCCCCNNN-NN+NNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;;d5;s8;s8;;s6;;;;s9;s14;s18;s15s19;s5d10;d8s9;s10s12;w12;d11s12;s11;s13s20;s7s16s17;d13;d14;d15;s14;s15;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;s25;s26;s26;s27;s32;s33;/rC:-2.5946,-3.5166,0;-.8596,-3.5141,0;-2.596,-2.5114,0;-.861,-2.5089,0;0,1.0057,0;-1.7264,-4.0129,0;-1.7292,-2.0025,0;1.7371,0,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7249,-5.0129,0;-.8525,-9.5116,0;.1432,-6.5102,0;-2.5974,-.5037,0;-.8653,-.5012,0;-.8539,-8.5116,0;-.8554,-7.5116,0;-.8568,-6.5116,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;4.3394,1.5081,0;3.4748,.0022,0;2.6037,-1.4989,0;-.8582,-5.5116,0;-1.7306,-1.0025,0;-2.5902,-5.5141,0;.0142,-10.0104,0;.642,-5.6435,0;-1.7178,-10.0129,0;.6445,-7.3755,0;-3.0268,-3.7678,0;-.4266,-3.7641,0;-3.0301,-2.2633,0;-.4276,-2.2596,0;-.4337,1.2544,0;-2.8467,-.9371,0;-2.348,-.0703,0;-3.0307,-.2543,0;-.6147,-.9339,0;-1.1159,-.0686,0;-.3539,-8.5109,0;-1.3539,-8.5123,0;-.3554,-7.5109,0;-1.3554,-7.5123,0;-1.3568,-6.5123,0;4.3393,2.0081,0;3.9078,-.2479,0;3.0367,-1.749,0;2.1706,-1.7488,0;-.4255,-5.261,0;-1.7171,-10.5128,0;1.1445,-7.3748,0;

Duplicates DB00563_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00563_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00563_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00563_s0_p0_t0.sdf

Formula	C₂₀H₂₂N₈O₅
MW	454.44
InChIKey	CFTUWOOVULEXMX-SAQTZQKONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	13
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-2
logP	1.3848
PSA	214.17
MR	118.038
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.82793
PM7_Total_Energy_ev	-5718.07427
PM7_Electronic_Energy_ev	-51202.56859
PM7_Dipole_Debye	8.88888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.303
PM7_LUMO_Energy_ev	-1.288
PM7_COSMO_Area_square_ang	409
PM7_COSMO_Volue_cubic_ang	511.34
PM7_Electron_Affinity_ev	1.288
PM7_Ionization_Energy_ev	8.303
PM7_Energy_Gap_ev	7.015
PM7_Global_Hardness_ev	3.5075
PM7_Global_Softness_ev	0.2851033499643621
PM7_Chemical_Potential_ev	-4.7955
PM7_Electronigativity_ev	4.7955
PM7_Back_Donation_Energy_ev	-0.876875
PM7_Electrophilicity_ev	3.2782352459016395
OPENEYE_Name	(2~{S})-2-[[4-[(4-amino-2-imino-pteridin-3-ium-1-id-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioic acid
SMILES	c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)N(C)Cc2cnc3c(n2)c([nH+]c(=N)[n-]3)N
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)[nH]c(=N)[nH]2)C
InChI	1/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H7,21,22,23,25,26,27,29,30,31,32,33)/f/h22,25-26,29,32H,21H2
InChI_3D	1S/C20H23N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13,26H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,27)/t13-/m0/s1
AuxInfo	1/6/N:16,1,2,3,4,19,18,5,17,6,9,7,20,14,8,11,10,13,15,12,26,24,21,22,27,25,23,28,30,32,29,31,33/E:(2,3)(4,5)(29,30)(32,33)/F:16,1,2,3,4,19,18,5,17,6,9,7,20,14,8,11,10,13,15,12,26,24,21,22,27,25,23,28,32,30,29,33,31/E:(2,3)(4,5)/rA:55cCCCCCCCCCCCCCCCCCCCCNNN-NN+NNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;;d5;s8;s8;;s6;;;;s9;s14;s18;s15s19;s5d10;d8s9;s10s12;w12;d11s12;s11;s13s20;s7s16s17;d13;d14;d15;s14;s15;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;s25;s26;s26;s27;s32;s33;/rC:-2.5946,-3.5166,0;-.8596,-3.5141,0;-2.596,-2.5114,0;-.861,-2.5089,0;0,1.0057,0;-1.7264,-4.0129,0;-1.7292,-2.0025,0;1.7371,0,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7249,-5.0129,0;-.8525,-9.5116,0;.1432,-6.5102,0;-2.5974,-.5037,0;-.8653,-.5012,0;-.8539,-8.5116,0;-.8554,-7.5116,0;-.8568,-6.5116,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;4.3394,1.5081,0;3.4748,.0022,0;2.6037,-1.4989,0;-.8582,-5.5116,0;-1.7306,-1.0025,0;-2.5902,-5.5141,0;.0142,-10.0104,0;.642,-5.6435,0;-1.7178,-10.0129,0;.6445,-7.3755,0;-3.0268,-3.7678,0;-.4266,-3.7641,0;-3.0301,-2.2633,0;-.4276,-2.2596,0;-.4337,1.2544,0;-2.8467,-.9371,0;-2.348,-.0703,0;-3.0307,-.2543,0;-.6147,-.9339,0;-1.1159,-.0686,0;-.3539,-8.5109,0;-1.3539,-8.5123,0;-.3554,-7.5109,0;-1.3554,-7.5123,0;-1.3568,-6.5123,0;4.3393,2.0081,0;3.9078,-.2479,0;3.0367,-1.749,0;2.1706,-1.7488,0;-.4255,-5.261,0;-1.7171,-10.5128,0;1.1445,-7.3748,0;
Duplicates	DB00563_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00563_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00563_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00563_s0_p0_t0.sdf