CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112061_s0 (13187)

Formula C₂₄H₂₅N₇O₅

MW 491.51

InChIKey NXZWILPVWKKBOG-UWSUFYAFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 12

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.37

logP 2.7385

PSA 197.65

MR 133.346

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.39011

PM7_Total_Energy_ev -6063.71687

PM7_Electronic_Energy_ev -52967.79663

PM7_Dipole_Debye 10.91886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.642

PM7_LUMO_Energy_ev -1.19

PM7_COSMO_Area_square_ang 492.46

PM7_COSMO_Volue_cubic_ang 569.19

PM7_Electron_Affinity_ev 1.19

PM7_Ionization_Energy_ev 8.642

PM7_Energy_Gap_ev 7.452

PM7_Global_Hardness_ev 3.726

PM7_Global_Softness_ev 0.2683843263553409

PM7_Chemical_Potential_ev -4.916

PM7_Electronigativity_ev 4.916

PM7_Back_Donation_Energy_ev -0.9315

PM7_Electrophilicity_ev 3.243029522275899

OPENEYE_Name (2~{R})-2-[[4-[(2,4-diamino-5-methyl-pyrido[2,3-d]pyrimidin-6-yl)methyl-prop-2-ynyl-amino]benzoyl]amino]pentanedioic acid

SMILES C#CCN(c1ccc(cc1)C(=O)NC(C(=O)O)CCC(=O)O)Cc2cnc3c(c2C)c(nc(n3)N)N

Canonical_SMILES C#CCN(c1ccc(cc1)C(=O)N[C@@H](C(=O)O)CCC(=O)O)Cc1cnc2c(c1C)c(N)nc(n2)N

InChI 1/C24H25N7O5/c1-3-10-31(12-15-11-27-21-19(13(15)2)20(25)29-24(26)30-21)16-6-4-14(5-7-16)22(34)28-17(23(35)36)8-9-18(32)33/h1,4-7,11,17H,8-10,12H2,2H3,(H,28,34)(H,32,33)(H,35,36)(H4,25,26,27,29,30)/f/h28,32,35H,25-26H2

InChI_3D 1S/C24H25N7O5/c1-3-10-31(12-15-11-27-21-19(13(15)2)20(25)29-24(26)30-21)16-6-4-14(5-7-16)22(34)28-17(23(35)36)8-9-18(32)33/h1,4-7,11,17H,8-10,12H2,2H3,(H,28,34)(H,32,33)(H,35,36)(H4,25,26,27,29,30)/t17-/m1/s1

AuxInfo 1/1/N:1,19,2,3,4,5,6,23,22,20,7,21,11,9,10,12,24,17,8,14,13,16,18,15,28,29,25,30,27,26,31,33,35,32,34,36/E:(4,5)(6,7)(32,33)(35,36)/F:1,19,2,3,4,5,6,23,22,20,7,21,11,9,10,12,24,17,8,14,13,16,18,15,28,29,25,30,27,26,31,35,33,32,36,34/E:(4,5)(6,7)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;;s3d4;d7;d8s10;s5d6;s8;s8;;s9;;;s11;s2;s10;s17;s22;s18s23;s7d13;s13d15;d14s15;s14;s15;s16s24;s12s20s21;d16;d17;d18;s17;s18;s1;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s28;s28;s29;s29;s30;s35;s36;/rC:4.329,.5069,0;3.4628,1.0066,0;2.5973,4.5193,0;.8623,4.5188,0;2.5976,3.5141,0;.8626,3.5136,0;;-1.739,1.0035,0;1.7297,5.0166,0;-.0013,1.0057,0;-.8736,1.5102,0;1.7302,3.0062,0;-1.7377,-.0022,0;-2.6069,1.5113,0;-3.4748,-.0022,0;1.7294,6.0166,0;1.8624,9.5166,0;-.137,7.5161,0;-.8763,2.5102,0;2.5966,1.5064,0;.8646,1.5059,0;1.8627,8.5166,0;1.863,7.5166,0;.863,7.5163,0;-.871,-.5011,0;-2.6069,-.5,0;-3.4748,1.0035,0;-2.6069,3.2613,0;-4.3401,-.5034,0;.8632,6.5163,0;1.7305,2.0062,0;2.5953,6.5168,0;.9963,10.0164,0;-.6368,6.6499,0;2.7283,10.0168,0;-.6373,8.382,0;4.762,.257,0;3.0299,4.77,0;.4296,4.7693,0;3.0314,3.2655,0;.4289,3.2648,0;.433,-.2501,0;-1.3763,2.5089,0;-.3763,2.5115,0;-.8776,3.0102,0;2.3468,1.0733,0;2.8465,1.9395,0;.6145,1.9389,0;1.1147,1.073,0;1.3627,8.5165,0;2.3627,8.5167,0;2.363,7.5167,0;1.8631,7.0166,0;.8628,8.0163,0;-2.1739,3.5113,0;-3.0399,3.5113,0;-4.3394,-1.0034,0;-4.7735,-.254,0;.4303,6.2662,0;2.7282,10.5168,0;-1.1373,8.3818,0;

Duplicates CHEMBL112061_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112061_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112061_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112061_s0.sdf

Formula	C₂₄H₂₅N₇O₅
MW	491.51
InChIKey	NXZWILPVWKKBOG-UWSUFYAFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	12
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.37
logP	2.7385
PSA	197.65
MR	133.346
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.39011
PM7_Total_Energy_ev	-6063.71687
PM7_Electronic_Energy_ev	-52967.79663
PM7_Dipole_Debye	10.91886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.642
PM7_LUMO_Energy_ev	-1.19
PM7_COSMO_Area_square_ang	492.46
PM7_COSMO_Volue_cubic_ang	569.19
PM7_Electron_Affinity_ev	1.19
PM7_Ionization_Energy_ev	8.642
PM7_Energy_Gap_ev	7.452
PM7_Global_Hardness_ev	3.726
PM7_Global_Softness_ev	0.2683843263553409
PM7_Chemical_Potential_ev	-4.916
PM7_Electronigativity_ev	4.916
PM7_Back_Donation_Energy_ev	-0.9315
PM7_Electrophilicity_ev	3.243029522275899
OPENEYE_Name	(2~{R})-2-[[4-[(2,4-diamino-5-methyl-pyrido[2,3-d]pyrimidin-6-yl)methyl-prop-2-ynyl-amino]benzoyl]amino]pentanedioic acid
SMILES	C#CCN(c1ccc(cc1)C(=O)NC(C(=O)O)CCC(=O)O)Cc2cnc3c(c2C)c(nc(n3)N)N
Canonical_SMILES	C#CCN(c1ccc(cc1)C(=O)N[C@@H](C(=O)O)CCC(=O)O)Cc1cnc2c(c1C)c(N)nc(n2)N
InChI	1/C24H25N7O5/c1-3-10-31(12-15-11-27-21-19(13(15)2)20(25)29-24(26)30-21)16-6-4-14(5-7-16)22(34)28-17(23(35)36)8-9-18(32)33/h1,4-7,11,17H,8-10,12H2,2H3,(H,28,34)(H,32,33)(H,35,36)(H4,25,26,27,29,30)/f/h28,32,35H,25-26H2
InChI_3D	1S/C24H25N7O5/c1-3-10-31(12-15-11-27-21-19(13(15)2)20(25)29-24(26)30-21)16-6-4-14(5-7-16)22(34)28-17(23(35)36)8-9-18(32)33/h1,4-7,11,17H,8-10,12H2,2H3,(H,28,34)(H,32,33)(H,35,36)(H4,25,26,27,29,30)/t17-/m1/s1
AuxInfo	1/1/N:1,19,2,3,4,5,6,23,22,20,7,21,11,9,10,12,24,17,8,14,13,16,18,15,28,29,25,30,27,26,31,33,35,32,34,36/E:(4,5)(6,7)(32,33)(35,36)/F:1,19,2,3,4,5,6,23,22,20,7,21,11,9,10,12,24,17,8,14,13,16,18,15,28,29,25,30,27,26,31,35,33,32,36,34/E:(4,5)(6,7)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;;s3d4;d7;d8s10;s5d6;s8;s8;;s9;;;s11;s2;s10;s17;s22;s18s23;s7d13;s13d15;d14s15;s14;s15;s16s24;s12s20s21;d16;d17;d18;s17;s18;s1;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s28;s28;s29;s29;s30;s35;s36;/rC:4.329,.5069,0;3.4628,1.0066,0;2.5973,4.5193,0;.8623,4.5188,0;2.5976,3.5141,0;.8626,3.5136,0;;-1.739,1.0035,0;1.7297,5.0166,0;-.0013,1.0057,0;-.8736,1.5102,0;1.7302,3.0062,0;-1.7377,-.0022,0;-2.6069,1.5113,0;-3.4748,-.0022,0;1.7294,6.0166,0;1.8624,9.5166,0;-.137,7.5161,0;-.8763,2.5102,0;2.5966,1.5064,0;.8646,1.5059,0;1.8627,8.5166,0;1.863,7.5166,0;.863,7.5163,0;-.871,-.5011,0;-2.6069,-.5,0;-3.4748,1.0035,0;-2.6069,3.2613,0;-4.3401,-.5034,0;.8632,6.5163,0;1.7305,2.0062,0;2.5953,6.5168,0;.9963,10.0164,0;-.6368,6.6499,0;2.7283,10.0168,0;-.6373,8.382,0;4.762,.257,0;3.0299,4.77,0;.4296,4.7693,0;3.0314,3.2655,0;.4289,3.2648,0;.433,-.2501,0;-1.3763,2.5089,0;-.3763,2.5115,0;-.8776,3.0102,0;2.3468,1.0733,0;2.8465,1.9395,0;.6145,1.9389,0;1.1147,1.073,0;1.3627,8.5165,0;2.3627,8.5167,0;2.363,7.5167,0;1.8631,7.0166,0;.8628,8.0163,0;-2.1739,3.5113,0;-3.0399,3.5113,0;-4.3394,-1.0034,0;-4.7735,-.254,0;.4303,6.2662,0;2.7282,10.5168,0;-1.1373,8.3818,0;
Duplicates	CHEMBL112061_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112061_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112061_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112061_s0.sdf