CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02800 (3069)

Formula C₂₀H₂₃N₇O₇

MW 473.44

InChIKey IIEPLRAFVCMHQF-IBZONAPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 14

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -2.69

logP -0.1016

PSA 223.33

MR 127.388

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.48545

PM7_Total_Energy_ev -6137.30411

PM7_Electronic_Energy_ev -52189.79811

PM7_Dipole_Debye 8.20638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.246

PM7_LUMO_Energy_ev -1.171

PM7_COSMO_Area_square_ang 437.38

PM7_COSMO_Volue_cubic_ang 520.81

PM7_Electron_Affinity_ev 1.171

PM7_Ionization_Energy_ev 8.246

PM7_Energy_Gap_ev 7.075

PM7_Global_Hardness_ev 3.5375

PM7_Global_Softness_ev 0.2826855123674912

PM7_Chemical_Potential_ev -4.7085

PM7_Electronigativity_ev 4.7085

PM7_Back_Donation_Energy_ev -0.884375

PM7_Electrophilicity_ev 3.1335649823321554

OPENEYE_Name (2~{S})-2-[[4-[[(6~{S})-2-amino-5-(hydroxymethyl)-4-oxo-3,6-dihydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid

SMILES c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)NCC2C=Nc3c(c(=O)[nH]c(n3)N)N2CO

Canonical_SMILES OCN1[C@@H](CNc2ccc(cc2)C(=O)N[C@H](C(=O)O)CCC(=O)O)C=Nc2c1c(=O)[nH]c(n2)N

InChI 1/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,8,12-13,22,28H,5-7,9H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,25,26,32)/f/h24,26,29,33H,21H2

InChI_3D 1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,8,12-13,22,28H,5-7,9H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,25,26,32)/t12-,13-/m0/s1

AuxInfo 1/1/N:1,2,3,4,18,16,17,7,19,5,6,15,20,13,8,9,12,10,14,11,25,26,21,27,22,23,24,34,30,32,29,28,31,33/E:(1,2)(3,4)(29,30)(33,34)/F:1,2,3,4,18,16,17,7,19,5,6,15,20,13,8,9,12,10,14,11,25,26,21,27,22,23,24,34,32,30,29,28,33,31/E:(1,2)(3,4)/rA:57cCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d8;s8;;s5;;;s7;s13;s15;s16;;s14s18;d7s9;s9d11;s10s11;s8s15s19;s11;s6s17;s12s20;d10;d12;d13;d14;s13;s14;s19;s1;s2;s3;s4;s7;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s25;s25;s26;s27;s32;s33;s34;/rC:-2.7555,3.133,0;-4.3853,2.538,0;-2.4108,2.1887,0;-4.0406,1.5938,0;-3.741,3.3028,0;-3.0516,1.4143,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-4.0839,4.2422,0;-6.4405,8.1724,0;-6.3511,5.0114,0;;-6.0976,7.233,0;-1.7237,.3023,0;-5.7547,6.2937,0;.8676,-1.4978,0;-5.4118,5.3543,0;.8679,1.5135,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,-.4978,0;4.3394,1.5081,0;-2.7087,.475,0;-5.0688,4.4149,0;2.6037,-1.4989,0;-3.4418,5.0089,0;-7.4255,8.3451,0;-6.5238,4.0264,0;-5.7984,8.9391,0;-7.1178,5.6534,0;.8673,-2.4978,0;-2.435,3.5168,0;-4.8776,2.6251,0;-1.918,2.1038,0;-4.3627,1.2114,0;-.4337,1.2544,0;-.1701,-.4702,0;-6.5673,7.0616,0;-5.6279,7.4045,0;-1.8101,-.1902,0;-1.6373,.7947,0;-6.2244,6.1222,0;-5.285,6.4651,0;1.3676,-1.498,0;.3676,-1.4976,0;-4.9421,5.5257,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2582,0;-3.0297,.0916,0;-5.3899,4.0316,0;-5.9699,9.4087,0;-7.5875,5.482,0;1.3002,-2.7479,0;

Duplicates DB02800

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02800.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02800.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02800.sdf

Formula	C₂₀H₂₃N₇O₇
MW	473.44
InChIKey	IIEPLRAFVCMHQF-IBZONAPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	14
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-2.69
logP	-0.1016
PSA	223.33
MR	127.388
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.48545
PM7_Total_Energy_ev	-6137.30411
PM7_Electronic_Energy_ev	-52189.79811
PM7_Dipole_Debye	8.20638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.246
PM7_LUMO_Energy_ev	-1.171
PM7_COSMO_Area_square_ang	437.38
PM7_COSMO_Volue_cubic_ang	520.81
PM7_Electron_Affinity_ev	1.171
PM7_Ionization_Energy_ev	8.246
PM7_Energy_Gap_ev	7.075
PM7_Global_Hardness_ev	3.5375
PM7_Global_Softness_ev	0.2826855123674912
PM7_Chemical_Potential_ev	-4.7085
PM7_Electronigativity_ev	4.7085
PM7_Back_Donation_Energy_ev	-0.884375
PM7_Electrophilicity_ev	3.1335649823321554
OPENEYE_Name	(2~{S})-2-[[4-[[(6~{S})-2-amino-5-(hydroxymethyl)-4-oxo-3,6-dihydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
SMILES	c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)NCC2C=Nc3c(c(=O)[nH]c(n3)N)N2CO
Canonical_SMILES	OCN1[C@@H](CNc2ccc(cc2)C(=O)N[C@H](C(=O)O)CCC(=O)O)C=Nc2c1c(=O)[nH]c(n2)N
InChI	1/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,8,12-13,22,28H,5-7,9H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,25,26,32)/f/h24,26,29,33H,21H2
InChI_3D	1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,8,12-13,22,28H,5-7,9H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,25,26,32)/t12-,13-/m0/s1
AuxInfo	1/1/N:1,2,3,4,18,16,17,7,19,5,6,15,20,13,8,9,12,10,14,11,25,26,21,27,22,23,24,34,30,32,29,28,31,33/E:(1,2)(3,4)(29,30)(33,34)/F:1,2,3,4,18,16,17,7,19,5,6,15,20,13,8,9,12,10,14,11,25,26,21,27,22,23,24,34,32,30,29,28,33,31/E:(1,2)(3,4)/rA:57cCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d8;s8;;s5;;;s7;s13;s15;s16;;s14s18;d7s9;s9d11;s10s11;s8s15s19;s11;s6s17;s12s20;d10;d12;d13;d14;s13;s14;s19;s1;s2;s3;s4;s7;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s25;s25;s26;s27;s32;s33;s34;/rC:-2.7555,3.133,0;-4.3853,2.538,0;-2.4108,2.1887,0;-4.0406,1.5938,0;-3.741,3.3028,0;-3.0516,1.4143,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-4.0839,4.2422,0;-6.4405,8.1724,0;-6.3511,5.0114,0;;-6.0976,7.233,0;-1.7237,.3023,0;-5.7547,6.2937,0;.8676,-1.4978,0;-5.4118,5.3543,0;.8679,1.5135,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,-.4978,0;4.3394,1.5081,0;-2.7087,.475,0;-5.0688,4.4149,0;2.6037,-1.4989,0;-3.4418,5.0089,0;-7.4255,8.3451,0;-6.5238,4.0264,0;-5.7984,8.9391,0;-7.1178,5.6534,0;.8673,-2.4978,0;-2.435,3.5168,0;-4.8776,2.6251,0;-1.918,2.1038,0;-4.3627,1.2114,0;-.4337,1.2544,0;-.1701,-.4702,0;-6.5673,7.0616,0;-5.6279,7.4045,0;-1.8101,-.1902,0;-1.6373,.7947,0;-6.2244,6.1222,0;-5.285,6.4651,0;1.3676,-1.498,0;.3676,-1.4976,0;-4.9421,5.5257,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2582,0;-3.0297,.0916,0;-5.3899,4.0316,0;-5.9699,9.4087,0;-7.5875,5.482,0;1.3002,-2.7479,0;
Duplicates	DB02800
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02800.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02800.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02800.sdf