CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104096 (4235)

Formula C₂₅H₂₅N₅O₆

MW 491.5

InChIKey LUVBCUPQADXATH-LWTBUMGYNA-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 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.62

logP 2.4734

PSA 178.71

MR 133.972

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.81103

PM7_Total_Energy_ev -6110.87599

PM7_Electronic_Energy_ev -54629.71489

PM7_Dipole_Debye 4.58774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.478

PM7_LUMO_Energy_ev -0.765

PM7_COSMO_Area_square_ang 473.54

PM7_COSMO_Volue_cubic_ang 570.74

PM7_Electron_Affinity_ev 0.765

PM7_Ionization_Energy_ev 8.478

PM7_Energy_Gap_ev 7.713

PM7_Global_Hardness_ev 3.8565

PM7_Global_Softness_ev 0.25930247633864906

PM7_Chemical_Potential_ev -4.6215

PM7_Electronigativity_ev 4.6215

PM7_Back_Donation_Energy_ev -0.964125

PM7_Electrophilicity_ev 2.769125145857643

OPENEYE_Name (2~{S})-2-[[2-amino-4-[(2-methyl-4-oxo-3~{H}-quinazolin-6-yl)methyl-prop-2-ynyl-amino]benzoyl]amino]pentanedioic acid

SMILES C#CCN(c1ccc(c(c1)N)C(=O)NC(C(=O)O)CCC(=O)O)Cc2ccc3c(c2)c(=O)[nH]c(n3)C

Canonical_SMILES C#CCN(c1ccc(c(c1)N)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)[nH]c(n2)C

InChI 1/C25H25N5O6/c1-3-10-30(13-15-4-7-20-18(11-15)24(34)28-14(2)27-20)16-5-6-17(19(26)12-16)23(33)29-21(25(35)36)8-9-22(31)32/h1,4-7,11-12,21H,8-10,13,26H2,2H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/f/h28-29,31,35H

InChI_3D 1S/C25H25N5O6/c1-3-10-30(13-15-4-7-20-18(11-15)24(34)28-14(2)27-20)16-5-6-17(19(26)12-16)23(33)29-21(25(35)36)8-9-22(31)32/h1,4-7,11-12,21H,8-10,13,26H2,2H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/t21-/m0/s1

AuxInfo 1/1/N:1,20,2,4,6,3,5,24,23,21,7,8,22,16,11,13,10,9,14,12,25,18,17,15,19,28,26,27,29,30,33,35,32,31,34,36/E:(31,32)(35,36)/F:1,20,2,4,6,3,5,24,23,21,7,8,22,16,11,13,10,9,14,12,25,18,17,15,19,28,26,27,29,30,35,33,32,31,36,34/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d4;d3;;;s7;s3;s4d7;s5d9;s6d8;s8d10;s9;;s10;;;s16;s2;s11;s18;s23;s19s24;s12d16;s15s16;s14;s17s25;s13s21s22;d15;d17;d18;d19;s18;s19;s1;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s28;s29;s35;s36;/rC:-4.3309,.4937,0;-3.4641,-.0051,0;-.8572,-3.5026,0;0,1.0056,0;.8679,1.5135,0;-.8631,-2.5025,0;.8679,-.4977,0;-2.5982,-2.5077,0;1.7371,0,0;-1.7263,-4.0077,0;;1.7358,1.0056,0;-1.7291,-2.0025,0;-2.6012,-3.5128,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7204,-5.0077,0;-1.8339,-8.5084,0;.1544,-6.4967,0;4.3394,1.5082,0;-2.5973,-.5038,0;-.8653,-.5013,0;-1.8398,-7.5084,0;-1.8456,-6.5084,0;-.8456,-6.5026,0;2.6012,1.5123,0;3.4748,.0023,0;-3.4657,-4.0153,0;-.8515,-5.5026,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-2.5835,-5.5127,0;-.9649,-9.0033,0;.6493,-5.6278,0;-2.697,-9.0135,0;.6594,-7.3598,0;-4.7642,.743,0;-.4231,-3.7507,0;-.4337,1.2543,0;.8679,2.0135,0;-.4308,-2.2513,0;.8677,-.9977,0;-3.0312,-2.2577,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;-2.348,-.0704,0;-2.8467,-.9372,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.3398,-7.5055,0;-2.3397,-7.5113,0;-1.8485,-6.0084,0;-2.3456,-6.5114,0;-.8427,-7.0026,0;3.9078,-.2477,0;-3.4643,-4.5153,0;-3.8995,-3.7666,0;-.42,-5.25,0;-2.694,-9.5135,0;1.1594,-7.3568,0;

Duplicates CHEMBL104096

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104096.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104096.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104096.sdf

Formula	C₂₅H₂₅N₅O₆
MW	491.5
InChIKey	LUVBCUPQADXATH-LWTBUMGYNA-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	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.62
logP	2.4734
PSA	178.71
MR	133.972
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.81103
PM7_Total_Energy_ev	-6110.87599
PM7_Electronic_Energy_ev	-54629.71489
PM7_Dipole_Debye	4.58774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.478
PM7_LUMO_Energy_ev	-0.765
PM7_COSMO_Area_square_ang	473.54
PM7_COSMO_Volue_cubic_ang	570.74
PM7_Electron_Affinity_ev	0.765
PM7_Ionization_Energy_ev	8.478
PM7_Energy_Gap_ev	7.713
PM7_Global_Hardness_ev	3.8565
PM7_Global_Softness_ev	0.25930247633864906
PM7_Chemical_Potential_ev	-4.6215
PM7_Electronigativity_ev	4.6215
PM7_Back_Donation_Energy_ev	-0.964125
PM7_Electrophilicity_ev	2.769125145857643
OPENEYE_Name	(2~{S})-2-[[2-amino-4-[(2-methyl-4-oxo-3~{H}-quinazolin-6-yl)methyl-prop-2-ynyl-amino]benzoyl]amino]pentanedioic acid
SMILES	C#CCN(c1ccc(c(c1)N)C(=O)NC(C(=O)O)CCC(=O)O)Cc2ccc3c(c2)c(=O)[nH]c(n3)C
Canonical_SMILES	C#CCN(c1ccc(c(c1)N)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)[nH]c(n2)C
InChI	1/C25H25N5O6/c1-3-10-30(13-15-4-7-20-18(11-15)24(34)28-14(2)27-20)16-5-6-17(19(26)12-16)23(33)29-21(25(35)36)8-9-22(31)32/h1,4-7,11-12,21H,8-10,13,26H2,2H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/f/h28-29,31,35H
InChI_3D	1S/C25H25N5O6/c1-3-10-30(13-15-4-7-20-18(11-15)24(34)28-14(2)27-20)16-5-6-17(19(26)12-16)23(33)29-21(25(35)36)8-9-22(31)32/h1,4-7,11-12,21H,8-10,13,26H2,2H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/t21-/m0/s1
AuxInfo	1/1/N:1,20,2,4,6,3,5,24,23,21,7,8,22,16,11,13,10,9,14,12,25,18,17,15,19,28,26,27,29,30,33,35,32,31,34,36/E:(31,32)(35,36)/F:1,20,2,4,6,3,5,24,23,21,7,8,22,16,11,13,10,9,14,12,25,18,17,15,19,28,26,27,29,30,35,33,32,31,36,34/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d4;d3;;;s7;s3;s4d7;s5d9;s6d8;s8d10;s9;;s10;;;s16;s2;s11;s18;s23;s19s24;s12d16;s15s16;s14;s17s25;s13s21s22;d15;d17;d18;d19;s18;s19;s1;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s28;s29;s35;s36;/rC:-4.3309,.4937,0;-3.4641,-.0051,0;-.8572,-3.5026,0;0,1.0056,0;.8679,1.5135,0;-.8631,-2.5025,0;.8679,-.4977,0;-2.5982,-2.5077,0;1.7371,0,0;-1.7263,-4.0077,0;;1.7358,1.0056,0;-1.7291,-2.0025,0;-2.6012,-3.5128,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7204,-5.0077,0;-1.8339,-8.5084,0;.1544,-6.4967,0;4.3394,1.5082,0;-2.5973,-.5038,0;-.8653,-.5013,0;-1.8398,-7.5084,0;-1.8456,-6.5084,0;-.8456,-6.5026,0;2.6012,1.5123,0;3.4748,.0023,0;-3.4657,-4.0153,0;-.8515,-5.5026,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-2.5835,-5.5127,0;-.9649,-9.0033,0;.6493,-5.6278,0;-2.697,-9.0135,0;.6594,-7.3598,0;-4.7642,.743,0;-.4231,-3.7507,0;-.4337,1.2543,0;.8679,2.0135,0;-.4308,-2.2513,0;.8677,-.9977,0;-3.0312,-2.2577,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;-2.348,-.0704,0;-2.8467,-.9372,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.3398,-7.5055,0;-2.3397,-7.5113,0;-1.8485,-6.0084,0;-2.3456,-6.5114,0;-.8427,-7.0026,0;3.9078,-.2477,0;-3.4643,-4.5153,0;-3.8995,-3.7666,0;-.42,-5.25,0;-2.694,-9.5135,0;1.1594,-7.3568,0;
Duplicates	CHEMBL104096
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104096.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104096.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104096.sdf