CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102317 (2465)

Formula C₂₇H₂₈N₄O₆

MW 504.54

InChIKey YYQFIQLTWZLQIO-HPJPHVHENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.84

logP 3.125

PSA 152.69

MR 139.182

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.48712

PM7_Total_Energy_ev -6210.70891

PM7_Electronic_Energy_ev -56196.76406

PM7_Dipole_Debye 5.75926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.433

PM7_LUMO_Energy_ev -0.73

PM7_COSMO_Area_square_ang 508.81

PM7_COSMO_Volue_cubic_ang 599.75

PM7_Electron_Affinity_ev 0.73

PM7_Ionization_Energy_ev 8.433

PM7_Energy_Gap_ev 7.703

PM7_Global_Hardness_ev 3.8515

PM7_Global_Softness_ev 0.2596391016487083

PM7_Chemical_Potential_ev -4.5815

PM7_Electronigativity_ev 4.5815

PM7_Back_Donation_Energy_ev -0.962875

PM7_Electrophilicity_ev 2.7249308386342985

OPENEYE_Name (2~{S})-2-[[4-[(2-isopropyl-4-oxo-3~{H}-quinazolin-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)Cc2ccc3c(c2)c(=O)[nH]c(n3)C(C)C

Canonical_SMILES C#CCN(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)[nH]c(n2)C(C)C

InChI 1/C27H28N4O6/c1-4-13-31(15-17-5-10-21-20(14-17)26(35)30-24(28-21)16(2)3)19-8-6-18(7-9-19)25(34)29-22(27(36)37)11-12-23(32)33/h1,5-10,14,16,22H,11-13,15H2,2-3H3,(H,29,34)(H,32,33)(H,36,37)(H,28,30,35)/f/h29-30,32,36H

InChI_3D 1S/C27H28N4O6/c1-4-13-31(15-17-5-10-21-20(14-17)26(35)30-24(28-21)16(2)3)19-8-6-18(7-9-19)25(34)29-22(27(36)37)11-12-23(32)33/h1,5-10,14,16,22H,11-13,15H2,2-3H3,(H,29,34)(H,32,33)(H,36,37)(H,28,30,35)/t22-/m0/s1

AuxInfo 1/1/N:1,20,21,2,5,3,4,7,8,6,25,24,22,9,23,26,12,11,14,10,13,27,18,16,17,15,19,28,30,29,31,34,36,33,32,35,37/E:(2,3)(6,7)(8,9)(32,33)(36,37)/F:1,20,21,2,5,3,4,7,8,6,25,24,22,9,23,26,12,11,14,10,13,27,18,16,17,15,19,28,30,29,31,36,34,33,32,37,35/E:(2,3)(6,7)(8,9)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d5;d3;s4;;s9;s3d4;s5d9;s6d10;s7d8;s10;;s11;;;;;s2;s12;s18;s24;s16s20s21;s19s25;s13d16;s15s16;s17s27;s14s22s23;d15;d17;d18;d19;s18;s19;s1;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;s30;s36;s37;/rC:-4.3309,.4937,0;-3.4641,-.0051,0;-2.5944,-3.5167,0;-.8594,-3.5142,0;0,1.0056,0;.8679,1.5135,0;-2.5959,-2.5115,0;-.8609,-2.509,0;.8679,-.4977,0;1.7371,0,0;-1.7262,-4.0129,0;;1.7358,1.0056,0;-1.7291,-2.0025,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7247,-5.0129,0;-1.8536,-8.5131,0;.1435,-6.5102,0;3.8391,2.374,0;4.8396,.6423,0;-2.5973,-.5038,0;-.8653,-.5013,0;-1.855,-7.5131,0;-1.8565,-6.5131,0;4.3394,1.5082,0;-.8565,-6.5117,0;2.6012,1.5123,0;3.4748,.0023,0;-.858,-5.5117,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-2.59,-5.5142,0;-.9868,-9.0119,0;.6422,-5.6434,0;-2.7189,-9.0144,0;.6448,-7.3755,0;-4.7642,.743,0;-3.0267,-3.768,0;-.4264,-3.7642,0;-.4337,1.2543,0;.8679,2.0135,0;-3.03,-2.2634,0;-.4275,-2.2596,0;.8677,-.9977,0;3.4062,2.1239,0;4.272,2.6242,0;3.589,2.807,0;5.2726,.8924,0;4.4067,.3922,0;5.0898,.2094,0;-2.348,-.0704,0;-2.8467,-.9372,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.355,-7.5124,0;-2.355,-7.5139,0;-1.8572,-6.0131,0;-2.3565,-6.5139,0;4.7723,1.7583,0;-.8558,-7.0117,0;3.9078,-.2477,0;-.4253,-5.261,0;-2.7181,-9.5144,0;1.1448,-7.3748,0;

Duplicates CHEMBL102317

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102317.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102317.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102317.sdf

Formula	C₂₇H₂₈N₄O₆
MW	504.54
InChIKey	YYQFIQLTWZLQIO-HPJPHVHENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.84
logP	3.125
PSA	152.69
MR	139.182
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.48712
PM7_Total_Energy_ev	-6210.70891
PM7_Electronic_Energy_ev	-56196.76406
PM7_Dipole_Debye	5.75926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.433
PM7_LUMO_Energy_ev	-0.73
PM7_COSMO_Area_square_ang	508.81
PM7_COSMO_Volue_cubic_ang	599.75
PM7_Electron_Affinity_ev	0.73
PM7_Ionization_Energy_ev	8.433
PM7_Energy_Gap_ev	7.703
PM7_Global_Hardness_ev	3.8515
PM7_Global_Softness_ev	0.2596391016487083
PM7_Chemical_Potential_ev	-4.5815
PM7_Electronigativity_ev	4.5815
PM7_Back_Donation_Energy_ev	-0.962875
PM7_Electrophilicity_ev	2.7249308386342985
OPENEYE_Name	(2~{S})-2-[[4-[(2-isopropyl-4-oxo-3~{H}-quinazolin-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)Cc2ccc3c(c2)c(=O)[nH]c(n3)C(C)C
Canonical_SMILES	C#CCN(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)[nH]c(n2)C(C)C
InChI	1/C27H28N4O6/c1-4-13-31(15-17-5-10-21-20(14-17)26(35)30-24(28-21)16(2)3)19-8-6-18(7-9-19)25(34)29-22(27(36)37)11-12-23(32)33/h1,5-10,14,16,22H,11-13,15H2,2-3H3,(H,29,34)(H,32,33)(H,36,37)(H,28,30,35)/f/h29-30,32,36H
InChI_3D	1S/C27H28N4O6/c1-4-13-31(15-17-5-10-21-20(14-17)26(35)30-24(28-21)16(2)3)19-8-6-18(7-9-19)25(34)29-22(27(36)37)11-12-23(32)33/h1,5-10,14,16,22H,11-13,15H2,2-3H3,(H,29,34)(H,32,33)(H,36,37)(H,28,30,35)/t22-/m0/s1
AuxInfo	1/1/N:1,20,21,2,5,3,4,7,8,6,25,24,22,9,23,26,12,11,14,10,13,27,18,16,17,15,19,28,30,29,31,34,36,33,32,35,37/E:(2,3)(6,7)(8,9)(32,33)(36,37)/F:1,20,21,2,5,3,4,7,8,6,25,24,22,9,23,26,12,11,14,10,13,27,18,16,17,15,19,28,30,29,31,36,34,33,32,37,35/E:(2,3)(6,7)(8,9)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d5;d3;s4;;s9;s3d4;s5d9;s6d10;s7d8;s10;;s11;;;;;s2;s12;s18;s24;s16s20s21;s19s25;s13d16;s15s16;s17s27;s14s22s23;d15;d17;d18;d19;s18;s19;s1;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;s30;s36;s37;/rC:-4.3309,.4937,0;-3.4641,-.0051,0;-2.5944,-3.5167,0;-.8594,-3.5142,0;0,1.0056,0;.8679,1.5135,0;-2.5959,-2.5115,0;-.8609,-2.509,0;.8679,-.4977,0;1.7371,0,0;-1.7262,-4.0129,0;;1.7358,1.0056,0;-1.7291,-2.0025,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7247,-5.0129,0;-1.8536,-8.5131,0;.1435,-6.5102,0;3.8391,2.374,0;4.8396,.6423,0;-2.5973,-.5038,0;-.8653,-.5013,0;-1.855,-7.5131,0;-1.8565,-6.5131,0;4.3394,1.5082,0;-.8565,-6.5117,0;2.6012,1.5123,0;3.4748,.0023,0;-.858,-5.5117,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-2.59,-5.5142,0;-.9868,-9.0119,0;.6422,-5.6434,0;-2.7189,-9.0144,0;.6448,-7.3755,0;-4.7642,.743,0;-3.0267,-3.768,0;-.4264,-3.7642,0;-.4337,1.2543,0;.8679,2.0135,0;-3.03,-2.2634,0;-.4275,-2.2596,0;.8677,-.9977,0;3.4062,2.1239,0;4.272,2.6242,0;3.589,2.807,0;5.2726,.8924,0;4.4067,.3922,0;5.0898,.2094,0;-2.348,-.0704,0;-2.8467,-.9372,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.355,-7.5124,0;-2.355,-7.5139,0;-1.8572,-6.0131,0;-2.3565,-6.5139,0;4.7723,1.7583,0;-.8558,-7.0117,0;3.9078,-.2477,0;-.4253,-5.261,0;-2.7181,-9.5144,0;1.1448,-7.3748,0;
Duplicates	CHEMBL102317
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102317.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102317.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102317.sdf