CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102506_t0 (2654)

Formula C₂₅H₂₂F₂N₄O₆

MW 512.47

InChIKey DQLSOZZEWXTSGQ-QAAUXSDNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.39

logP 3.3515

PSA 152.95

MR 128.867

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.79391

PM7_Total_Energy_ev -6813.96095

PM7_Electronic_Energy_ev -56807.42227

PM7_Dipole_Debye 5.33712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.631

PM7_LUMO_Energy_ev -1.628

PM7_COSMO_Area_square_ang 489.6

PM7_COSMO_Volue_cubic_ang 575.79

PM7_Electron_Affinity_ev 1.628

PM7_Ionization_Energy_ev 8.631

PM7_Energy_Gap_ev 7.003

PM7_Global_Hardness_ev 3.5015

PM7_Global_Softness_ev 0.285591889190347

PM7_Chemical_Potential_ev -5.1295

PM7_Electronigativity_ev 5.1295

PM7_Back_Donation_Energy_ev -0.875375

PM7_Electrophilicity_ev 3.757214086819934

OPENEYE_Name (2~{S})-2-[[4-[[2-(difluoromethyl)-4-hydroxy-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(nc(n3)C(F)F)O

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

InChI 1/C25H22F2N4O6/c1-2-11-31(13-14-3-8-18-17(12-14)24(35)30-22(28-18)21(26)27)16-6-4-15(5-7-16)23(34)29-19(25(36)37)9-10-20(32)33/h1,3-8,12,19,21H,9-11,13H2,(H,29,34)(H,32,33)(H,36,37)(H,28,30,35)/f/h29,32,35-36H

InChI_3D 1S/C25H22F2N4O6/c1-2-11-31(13-14-3-8-18-17(12-14)24(35)30-22(28-18)21(26)27)16-6-4-15(5-7-16)23(34)29-19(25(36)37)9-10-20(32)33/h1,3-8,12,19,21H,9-11,13H2,(H,29,34)(H,32,33)(H,36,37)(H,28,30,35)/t19-/m0/s1

AuxInfo 1/1/N:1,2,5,3,4,7,8,6,23,22,20,9,21,12,11,14,10,13,25,18,24,16,17,15,19,36,37,26,28,27,29,31,34,30,33,32,35/E:(4,5)(6,7)(26,27)(32,33)(36,37)/F:1,2,5,3,4,7,8,6,23,22,20,9,21,12,11,14,10,13,25,18,24,16,17,15,19,36,37,26,28,27,29,34,31,30,33,35,32/E:(4,5)(6,7)(26,27)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d5;d3;s4;;s9;s3d4;s5d9;s6d10;s7d8;s10;;s11;;;s2;s12;s18;s22;s16;s19s23;s13d16;d15s16;s17s25;s14s20s21;d17;d18;d19;s15;s18;s19;s24;s24;s1;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s28;s33;s34;s35;/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;-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;-2.59,-5.5142,0;-.9868,-9.0119,0;.6422,-5.6434,0;2.6037,-1.4989,0;-2.7189,-9.0144,0;.6448,-7.3755,0;3.8391,2.374,0;4.8396,.6423,0;-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;-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;-.4253,-5.261,0;3.0367,-1.7489,0;-2.7181,-9.5144,0;1.1448,-7.3748,0;

Duplicates CHEMBL102506_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102506_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102506_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102506_t0.sdf

Formula	C₂₅H₂₂F₂N₄O₆
MW	512.47
InChIKey	DQLSOZZEWXTSGQ-QAAUXSDNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.39
logP	3.3515
PSA	152.95
MR	128.867
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.79391
PM7_Total_Energy_ev	-6813.96095
PM7_Electronic_Energy_ev	-56807.42227
PM7_Dipole_Debye	5.33712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.631
PM7_LUMO_Energy_ev	-1.628
PM7_COSMO_Area_square_ang	489.6
PM7_COSMO_Volue_cubic_ang	575.79
PM7_Electron_Affinity_ev	1.628
PM7_Ionization_Energy_ev	8.631
PM7_Energy_Gap_ev	7.003
PM7_Global_Hardness_ev	3.5015
PM7_Global_Softness_ev	0.285591889190347
PM7_Chemical_Potential_ev	-5.1295
PM7_Electronigativity_ev	5.1295
PM7_Back_Donation_Energy_ev	-0.875375
PM7_Electrophilicity_ev	3.757214086819934
OPENEYE_Name	(2~{S})-2-[[4-[[2-(difluoromethyl)-4-hydroxy-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(nc(n3)C(F)F)O
Canonical_SMILES	C#CCN(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(O)nc(n2)C(F)F
InChI	1/C25H22F2N4O6/c1-2-11-31(13-14-3-8-18-17(12-14)24(35)30-22(28-18)21(26)27)16-6-4-15(5-7-16)23(34)29-19(25(36)37)9-10-20(32)33/h1,3-8,12,19,21H,9-11,13H2,(H,29,34)(H,32,33)(H,36,37)(H,28,30,35)/f/h29,32,35-36H
InChI_3D	1S/C25H22F2N4O6/c1-2-11-31(13-14-3-8-18-17(12-14)24(35)30-22(28-18)21(26)27)16-6-4-15(5-7-16)23(34)29-19(25(36)37)9-10-20(32)33/h1,3-8,12,19,21H,9-11,13H2,(H,29,34)(H,32,33)(H,36,37)(H,28,30,35)/t19-/m0/s1
AuxInfo	1/1/N:1,2,5,3,4,7,8,6,23,22,20,9,21,12,11,14,10,13,25,18,24,16,17,15,19,36,37,26,28,27,29,31,34,30,33,32,35/E:(4,5)(6,7)(26,27)(32,33)(36,37)/F:1,2,5,3,4,7,8,6,23,22,20,9,21,12,11,14,10,13,25,18,24,16,17,15,19,36,37,26,28,27,29,34,31,30,33,35,32/E:(4,5)(6,7)(26,27)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d5;d3;s4;;s9;s3d4;s5d9;s6d10;s7d8;s10;;s11;;;s2;s12;s18;s22;s16;s19s23;s13d16;d15s16;s17s25;s14s20s21;d17;d18;d19;s15;s18;s19;s24;s24;s1;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s28;s33;s34;s35;/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;-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;-2.59,-5.5142,0;-.9868,-9.0119,0;.6422,-5.6434,0;2.6037,-1.4989,0;-2.7189,-9.0144,0;.6448,-7.3755,0;3.8391,2.374,0;4.8396,.6423,0;-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;-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;-.4253,-5.261,0;3.0367,-1.7489,0;-2.7181,-9.5144,0;1.1448,-7.3748,0;
Duplicates	CHEMBL102506_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102506_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102506_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102506_t0.sdf