CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110251_s0 (11073)

Formula C₂₂H₂₄N₆O₅

MW 452.47

InChIKey IBBJCSZQBBGNDY-CTEMRHFRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.41

logP 3.1365

PSA 194.41

MR 120.977

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.91805

PM7_Total_Energy_ev -5620.52236

PM7_Electronic_Energy_ev -47910.43373

PM7_Dipole_Debye 7.68561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.027

PM7_LUMO_Energy_ev -1.147

PM7_COSMO_Area_square_ang 445.84

PM7_COSMO_Volue_cubic_ang 532.05

PM7_Electron_Affinity_ev 1.147

PM7_Ionization_Energy_ev 9.027

PM7_Energy_Gap_ev 7.88

PM7_Global_Hardness_ev 3.94

PM7_Global_Softness_ev 0.25380710659898476

PM7_Chemical_Potential_ev -5.087

PM7_Electronigativity_ev 5.087

PM7_Back_Donation_Energy_ev -0.985

PM7_Electrophilicity_ev 3.2839554568527918

OPENEYE_Name (2~{R})-2-[[4-[(1~{S})-2-(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)-1-methyl-ethyl]benzoyl]amino]pentanedioic acid

SMILES c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)C(C)Cc2cc3c(nc2)nc(nc3N)N

Canonical_SMILES OC(=O)CC[C@H](C(=O)O)NC(=O)c1ccc(cc1)[C@H](Cc1cnc2c(c1)c(N)nc(n2)N)C

InChI 1/C22H24N6O5/c1-11(8-12-9-15-18(23)27-22(24)28-19(15)25-10-12)13-2-4-14(5-3-13)20(31)26-16(21(32)33)6-7-17(29)30/h2-5,9-11,16H,6-8H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,23,24,25,27,28)/f/h26,29,32H,23-24H2

InChI_3D 1S/C22H24N6O5/c1-11(8-12-9-15-18(23)27-22(24)28-19(15)25-10-12)13-2-4-14(5-3-13)20(31)26-16(21(32)33)6-7-17(29)30/h2-5,9-11,16H,6-8H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,23,24,25,27,28)/t11-,16+/m0/s1

AuxInfo 1/1/N:17,3,4,1,2,20,19,18,5,6,21,10,9,8,7,22,15,12,11,14,16,13,26,27,23,28,25,24,30,32,29,31,33/E:(2,3)(4,5)(29,30)(32,33)/F:17,3,4,1,2,20,19,18,5,6,21,10,9,8,7,22,15,12,11,14,16,13,26,27,23,28,25,24,32,30,29,33,31/E:(2,3)(4,5)/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s3d4;s5d6;s7;s7;;s8;;;;s10;s15;s19;s9s17s18;s16s20;s6d11;s11d13;d12s13;s12;s13;s14s22;d14;d15;d16;s15;s16;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s26;s26;s27;s27;s28;s32;s33;/rC:4.9897,2.8872,0;4.1218,4.3895,0;4.1194,2.3844,0;3.2515,3.8867,0;-.8736,1.5102,0;;-1.739,1.0035,0;4.9866,3.8872,0;3.2458,2.8816,0;-.0013,1.0057,0;-1.7377,-.0022,0;-2.6069,1.5113,0;-3.4748,-.0022,0;5.8525,4.3875,0;9.3158,7.3884,0;6.2179,6.7536,0;2.2307,1.1403,0;.8646,1.5059,0;8.4499,6.8882,0;7.584,6.3879,0;1.7305,2.0062,0;6.7181,5.8877,0;-.871,-.5011,0;-2.6069,-.5,0;-3.4748,1.0035,0;-2.6069,2.5113,0;-4.3401,-.5034,0;5.8522,5.3875,0;6.7186,3.8877,0;9.3155,8.3884,0;5.2179,6.7533,0;10.1819,6.8886,0;6.7176,7.6198,0;5.4232,2.638,0;4.1224,4.8895,0;4.121,1.8844,0;2.8191,4.1379,0;-.8749,2.0102,0;.433,-.2501,0;2.6637,1.3904,0;1.7978,.8902,0;2.4808,.7073,0;.6145,1.9389,0;1.1147,1.073,0;8.1998,7.3211,0;8.7,6.4552,0;7.3339,6.8209,0;7.8341,5.955,0;1.4804,2.4391,0;6.9682,5.4548,0;-3.0399,2.7613,0;-2.1739,2.7613,0;-4.3394,-1.0034,0;-4.7735,-.254,0;5.4191,5.6374,0;10.6149,7.1388,0;6.4675,8.0527,0;

Duplicates CHEMBL110251_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110251_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110251_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110251_s0.sdf

Formula	C₂₂H₂₄N₆O₅
MW	452.47
InChIKey	IBBJCSZQBBGNDY-CTEMRHFRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.41
logP	3.1365
PSA	194.41
MR	120.977
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.91805
PM7_Total_Energy_ev	-5620.52236
PM7_Electronic_Energy_ev	-47910.43373
PM7_Dipole_Debye	7.68561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.027
PM7_LUMO_Energy_ev	-1.147
PM7_COSMO_Area_square_ang	445.84
PM7_COSMO_Volue_cubic_ang	532.05
PM7_Electron_Affinity_ev	1.147
PM7_Ionization_Energy_ev	9.027
PM7_Energy_Gap_ev	7.88
PM7_Global_Hardness_ev	3.94
PM7_Global_Softness_ev	0.25380710659898476
PM7_Chemical_Potential_ev	-5.087
PM7_Electronigativity_ev	5.087
PM7_Back_Donation_Energy_ev	-0.985
PM7_Electrophilicity_ev	3.2839554568527918
OPENEYE_Name	(2~{R})-2-[[4-[(1~{S})-2-(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)-1-methyl-ethyl]benzoyl]amino]pentanedioic acid
SMILES	c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)C(C)Cc2cc3c(nc2)nc(nc3N)N
Canonical_SMILES	OC(=O)CC[C@H](C(=O)O)NC(=O)c1ccc(cc1)[C@H](Cc1cnc2c(c1)c(N)nc(n2)N)C
InChI	1/C22H24N6O5/c1-11(8-12-9-15-18(23)27-22(24)28-19(15)25-10-12)13-2-4-14(5-3-13)20(31)26-16(21(32)33)6-7-17(29)30/h2-5,9-11,16H,6-8H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,23,24,25,27,28)/f/h26,29,32H,23-24H2
InChI_3D	1S/C22H24N6O5/c1-11(8-12-9-15-18(23)27-22(24)28-19(15)25-10-12)13-2-4-14(5-3-13)20(31)26-16(21(32)33)6-7-17(29)30/h2-5,9-11,16H,6-8H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,23,24,25,27,28)/t11-,16+/m0/s1
AuxInfo	1/1/N:17,3,4,1,2,20,19,18,5,6,21,10,9,8,7,22,15,12,11,14,16,13,26,27,23,28,25,24,30,32,29,31,33/E:(2,3)(4,5)(29,30)(32,33)/F:17,3,4,1,2,20,19,18,5,6,21,10,9,8,7,22,15,12,11,14,16,13,26,27,23,28,25,24,32,30,29,33,31/E:(2,3)(4,5)/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s3d4;s5d6;s7;s7;;s8;;;;s10;s15;s19;s9s17s18;s16s20;s6d11;s11d13;d12s13;s12;s13;s14s22;d14;d15;d16;s15;s16;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s26;s26;s27;s27;s28;s32;s33;/rC:4.9897,2.8872,0;4.1218,4.3895,0;4.1194,2.3844,0;3.2515,3.8867,0;-.8736,1.5102,0;;-1.739,1.0035,0;4.9866,3.8872,0;3.2458,2.8816,0;-.0013,1.0057,0;-1.7377,-.0022,0;-2.6069,1.5113,0;-3.4748,-.0022,0;5.8525,4.3875,0;9.3158,7.3884,0;6.2179,6.7536,0;2.2307,1.1403,0;.8646,1.5059,0;8.4499,6.8882,0;7.584,6.3879,0;1.7305,2.0062,0;6.7181,5.8877,0;-.871,-.5011,0;-2.6069,-.5,0;-3.4748,1.0035,0;-2.6069,2.5113,0;-4.3401,-.5034,0;5.8522,5.3875,0;6.7186,3.8877,0;9.3155,8.3884,0;5.2179,6.7533,0;10.1819,6.8886,0;6.7176,7.6198,0;5.4232,2.638,0;4.1224,4.8895,0;4.121,1.8844,0;2.8191,4.1379,0;-.8749,2.0102,0;.433,-.2501,0;2.6637,1.3904,0;1.7978,.8902,0;2.4808,.7073,0;.6145,1.9389,0;1.1147,1.073,0;8.1998,7.3211,0;8.7,6.4552,0;7.3339,6.8209,0;7.8341,5.955,0;1.4804,2.4391,0;6.9682,5.4548,0;-3.0399,2.7613,0;-2.1739,2.7613,0;-4.3394,-1.0034,0;-4.7735,-.254,0;5.4191,5.6374,0;10.6149,7.1388,0;6.4675,8.0527,0;
Duplicates	CHEMBL110251_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110251_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110251_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110251_s0.sdf