CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189878_p7 (2532021)

Formula C₂₀H₂₅N₆O₃

MW 397.46

InChIKey XPTBRDLTGKPWIM-JYCYZEELNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 0.6223

PSA 102.51

MR 115.994

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.40917

PM7_Total_Energy_ev -4791.54978

PM7_Electronic_Energy_ev -40074.56179

PM7_Dipole_Debye 17.38595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.873

PM7_LUMO_Energy_ev -4.374

PM7_COSMO_Area_square_ang 415.38

PM7_COSMO_Volue_cubic_ang 464.38

PM7_Electron_Affinity_ev 4.374

PM7_Ionization_Energy_ev 10.873

PM7_Energy_Gap_ev 6.499

PM7_Global_Hardness_ev 3.2495

PM7_Global_Softness_ev 0.307739652254193

PM7_Chemical_Potential_ev -7.6235

PM7_Electronigativity_ev 7.6235

PM7_Back_Donation_Energy_ev -0.812375

PM7_Electrophilicity_ev 8.94256843360517

OPENEYE_Name 2-[[7-(dimethylamino)-1,3-dimethyl-2,4-dioxo-pyrido[2,3-d]pyrimidin-8-ium-5-yl]amino]-~{N}-(o-tolyl)acetamide

SMILES c1ccc(c(c1)C)NC(=O)CNc2cc([nH+]c3c2c(=O)n(c(=O)n3C)C)N(C)C

Canonical_SMILES O=C(Nc1ccccc1C)CNc1cc([nH+]c2c1c(=O)n(C)c(=O)n2C)N(C)C

InChI 1/C20H24N6O3/c1-12-8-6-7-9-13(12)22-16(27)11-21-14-10-15(24(2)3)23-18-17(14)19(28)26(5)20(29)25(18)4/h6-10H,11H2,1-5H3,(H,21,23)(H,22,27)/p+1/fC20H25N6O3/h21-23H/q+1

InChI_3D 1S/C20H24N6O3/c1-12-8-6-7-9-13(12)22-16(27)11-21-14-10-15(24(2)3)23-18-17(14)19(28)26(5)20(29)25(18)4/h6-10H,11H2,1-5H3,(H,21,23)(H,22,27)/p+1

AuxInfo 1/1/N:15,18,19,16,17,1,2,3,4,5,20,7,8,9,11,14,6,10,12,13,25,24,21,26,22,23,29,27,28/E:(2,3)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5s6;d6;s5;s6;;;s7;;;;;s14;s10d11;s10s13s16;s12s13s17;s8s14;s9s20;s11s18s19;d12;d13;d14;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;s25;s21;/rC:-4.3373,4.5187,0;-3.4727,5.0212,0;-4.3402,3.5187,0;-2.6021,4.5186,0;0,1.0057,0;1.7358,1.0057,0;-3.4696,3.0161,0;-2.5962,3.5135,0;.8679,1.5135,0;1.7371,0,0;;2.6012,1.5124,0;3.4748,.0022,0;-.8642,3.5135,0;-3.4726,2.0161,0;2.6036,-2.2489,0;4.3394,1.5081,0;-.8639,-1.5012,0;-1.732,-.0025,0;.0019,3.0135,0;.8679,-.4978,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7302,3.0135,0;.8679,2.5135,0;-.8653,-.5012,0;2.5985,2.5124,0;4.3408,-.4979,0;-.8642,4.5135,0;-4.7703,4.7687,0;-3.4734,5.5212,0;-4.7735,3.2693,0;-2.1699,4.7699,0;-.4337,1.2544,0;-2.9726,2.0146,0;-3.9726,2.0176,0;-3.4741,1.5161,0;3.1036,-2.249,0;2.1036,-2.2488,0;2.6035,-2.7489,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7582,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;-1.9814,-.4358,0;-1.4827,.4309,0;-2.1654,.2469,0;.2519,3.4465,0;-.2481,2.5805,0;-1.7302,2.5135,0;1.3009,2.7635,0;.8677,-.9978,0;

Duplicates CHEMBL5189878_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189878_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189878_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189878_p7.sdf

Formula	C₂₀H₂₅N₆O₃
MW	397.46
InChIKey	XPTBRDLTGKPWIM-JYCYZEELNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	0.6223
PSA	102.51
MR	115.994
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.40917
PM7_Total_Energy_ev	-4791.54978
PM7_Electronic_Energy_ev	-40074.56179
PM7_Dipole_Debye	17.38595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.873
PM7_LUMO_Energy_ev	-4.374
PM7_COSMO_Area_square_ang	415.38
PM7_COSMO_Volue_cubic_ang	464.38
PM7_Electron_Affinity_ev	4.374
PM7_Ionization_Energy_ev	10.873
PM7_Energy_Gap_ev	6.499
PM7_Global_Hardness_ev	3.2495
PM7_Global_Softness_ev	0.307739652254193
PM7_Chemical_Potential_ev	-7.6235
PM7_Electronigativity_ev	7.6235
PM7_Back_Donation_Energy_ev	-0.812375
PM7_Electrophilicity_ev	8.94256843360517
OPENEYE_Name	2-[[7-(dimethylamino)-1,3-dimethyl-2,4-dioxo-pyrido[2,3-d]pyrimidin-8-ium-5-yl]amino]-~{N}-(o-tolyl)acetamide
SMILES	c1ccc(c(c1)C)NC(=O)CNc2cc([nH+]c3c2c(=O)n(c(=O)n3C)C)N(C)C
Canonical_SMILES	O=C(Nc1ccccc1C)CNc1cc([nH+]c2c1c(=O)n(C)c(=O)n2C)N(C)C
InChI	1/C20H24N6O3/c1-12-8-6-7-9-13(12)22-16(27)11-21-14-10-15(24(2)3)23-18-17(14)19(28)26(5)20(29)25(18)4/h6-10H,11H2,1-5H3,(H,21,23)(H,22,27)/p+1/fC20H25N6O3/h21-23H/q+1
InChI_3D	1S/C20H24N6O3/c1-12-8-6-7-9-13(12)22-16(27)11-21-14-10-15(24(2)3)23-18-17(14)19(28)26(5)20(29)25(18)4/h6-10H,11H2,1-5H3,(H,21,23)(H,22,27)/p+1
AuxInfo	1/1/N:15,18,19,16,17,1,2,3,4,5,20,7,8,9,11,14,6,10,12,13,25,24,21,26,22,23,29,27,28/E:(2,3)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5s6;d6;s5;s6;;;s7;;;;;s14;s10d11;s10s13s16;s12s13s17;s8s14;s9s20;s11s18s19;d12;d13;d14;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;s25;s21;/rC:-4.3373,4.5187,0;-3.4727,5.0212,0;-4.3402,3.5187,0;-2.6021,4.5186,0;0,1.0057,0;1.7358,1.0057,0;-3.4696,3.0161,0;-2.5962,3.5135,0;.8679,1.5135,0;1.7371,0,0;;2.6012,1.5124,0;3.4748,.0022,0;-.8642,3.5135,0;-3.4726,2.0161,0;2.6036,-2.2489,0;4.3394,1.5081,0;-.8639,-1.5012,0;-1.732,-.0025,0;.0019,3.0135,0;.8679,-.4978,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7302,3.0135,0;.8679,2.5135,0;-.8653,-.5012,0;2.5985,2.5124,0;4.3408,-.4979,0;-.8642,4.5135,0;-4.7703,4.7687,0;-3.4734,5.5212,0;-4.7735,3.2693,0;-2.1699,4.7699,0;-.4337,1.2544,0;-2.9726,2.0146,0;-3.9726,2.0176,0;-3.4741,1.5161,0;3.1036,-2.249,0;2.1036,-2.2488,0;2.6035,-2.7489,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7582,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;-1.9814,-.4358,0;-1.4827,.4309,0;-2.1654,.2469,0;.2519,3.4465,0;-.2481,2.5805,0;-1.7302,2.5135,0;1.3009,2.7635,0;.8677,-.9978,0;
Duplicates	CHEMBL5189878_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189878_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189878_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189878_p7.sdf