CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102938 (3046)

Formula C₂₆H₂₃F₃N₄O₆

MW 544.49

InChIKey QVJDQRGWHLSUHB-ILIGSZNFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 14

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 1.96

logP 3.3288

PSA 152.69

MR 134.57

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -294.16086

PM7_Total_Energy_ev -7417.65804

PM7_Electronic_Energy_ev -63967.34883

PM7_Dipole_Debye 9.2804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.898

PM7_LUMO_Energy_ev -0.881

PM7_COSMO_Area_square_ang 508.99

PM7_COSMO_Volue_cubic_ang 603.45

PM7_Electron_Affinity_ev 0.881

PM7_Ionization_Energy_ev 8.898

PM7_Energy_Gap_ev 8.017

PM7_Global_Hardness_ev 4.0085

PM7_Global_Softness_ev 0.24946987651241112

PM7_Chemical_Potential_ev -4.8895

PM7_Electronigativity_ev 4.8895

PM7_Back_Donation_Energy_ev -1.002125

PM7_Electrophilicity_ev 2.982064394411875

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

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

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

InChI 1/C26H23F3N4O6/c1-3-10-33(13-15-4-7-20-18(11-15)24(37)31-14(2)30-20)16-5-6-17(19(12-16)26(27,28)29)23(36)32-21(25(38)39)8-9-22(34)35/h1,4-7,11-12,21H,8-10,13H2,2H3,(H,32,36)(H,34,35)(H,38,39)(H,30,31,37)/f/h31-32,34,38H

InChI_3D 1S/C26H23F3N4O6/c1-3-10-33(13-15-4-7-20-18(11-15)24(37)31-14(2)30-20)16-5-6-17(19(12-16)26(27,28)29)23(36)32-21(25(38)39)8-9-22(34)35/h1,4-7,11-12,21H,8-10,13H2,2H3,(H,32,36)(H,34,35)(H,38,39)(H,30,31,37)/t21-/m0/s1

AuxInfo 1/1/N:1,20,2,4,6,3,5,24,23,21,7,8,22,16,11,14,10,9,12,13,25,18,17,15,19,26,37,38,39,27,28,29,30,33,35,32,31,34,36/E:(27,28,29)(34,35)(38,39)/F:1,20,2,4,6,3,5,24,23,21,7,8,22,16,11,14,10,9,12,13,25,18,17,15,19,26,37,38,39,27,28,29,30,35,33,32,31,36,34/E:(27,28,29)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d4;d3;;;s7;s3;s4d7;s8d10;s5d9;s6d8;s9;;s10;;;s16;s2;s11;s18;s23;s19s24;s12;s13d16;s15s16;s17s25;s14s21s22;d15;d17;d18;d19;s18;s19;s26;s26;s26;s1;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s29;s35;s36;/rC:-4.3309,.4937,0;-3.4641,-.0051,0;-2.5944,-3.5167,0;0,1.0056,0;.8679,1.5135,0;-2.5959,-2.5115,0;.8679,-.4977,0;-.8609,-2.509,0;1.7371,0,0;-1.7262,-4.0129,0;;-.8594,-3.5142,0;1.7358,1.0056,0;-1.7291,-2.0025,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7236,-5.7629,0;-1.5845,-9.2627,0;-3.5874,-7.2657,0;4.3394,1.5082,0;-2.5973,-.5038,0;-.8653,-.5013,0;-1.586,-8.2627,0;-1.5874,-7.2627,0;-2.5874,-7.2642,0;.0066,-4.0142,0;2.6012,1.5123,0;3.4748,.0023,0;-2.5889,-6.2642,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-.8569,-6.2617,0;-2.4498,-9.764,0;-4.0887,-6.4004,0;-.7178,-9.7615,0;-4.0862,-8.1324,0;.5066,-3.1481,0;-.4934,-4.8802,0;.8727,-4.5141,0;-4.7642,.743,0;-3.0267,-3.768,0;-.4337,1.2543,0;.8679,2.0135,0;-3.03,-2.2634,0;.8677,-.9977,0;-.4275,-2.2596,0;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;-2.086,-8.2635,0;-1.086,-8.262,0;-1.5882,-6.7627,0;-1.0874,-7.262,0;-2.5867,-7.7642,0;3.9078,-.2477,0;-3.0223,-6.0148,0;-.717,-10.2615,0;-4.5862,-8.1331,0;

Duplicates CHEMBL102938

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102938.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102938.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102938.sdf

Formula	C₂₆H₂₃F₃N₄O₆
MW	544.49
InChIKey	QVJDQRGWHLSUHB-ILIGSZNFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	14
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	1.96
logP	3.3288
PSA	152.69
MR	134.57
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-294.16086
PM7_Total_Energy_ev	-7417.65804
PM7_Electronic_Energy_ev	-63967.34883
PM7_Dipole_Debye	9.2804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.898
PM7_LUMO_Energy_ev	-0.881
PM7_COSMO_Area_square_ang	508.99
PM7_COSMO_Volue_cubic_ang	603.45
PM7_Electron_Affinity_ev	0.881
PM7_Ionization_Energy_ev	8.898
PM7_Energy_Gap_ev	8.017
PM7_Global_Hardness_ev	4.0085
PM7_Global_Softness_ev	0.24946987651241112
PM7_Chemical_Potential_ev	-4.8895
PM7_Electronigativity_ev	4.8895
PM7_Back_Donation_Energy_ev	-1.002125
PM7_Electrophilicity_ev	2.982064394411875
OPENEYE_Name	(2~{S})-2-[[4-[(2-methyl-4-oxo-3~{H}-quinazolin-6-yl)methyl-prop-2-ynyl-amino]-2-(trifluoromethyl)benzoyl]amino]pentanedioic acid
SMILES	C#CCN(c1ccc(c(c1)C(F)(F)F)C(=O)NC(C(=O)O)CCC(=O)O)Cc2ccc3c(c2)c(=O)[nH]c(n3)C
Canonical_SMILES	C#CCN(c1ccc(c(c1)C(F)(F)F)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)[nH]c(n2)C
InChI	1/C26H23F3N4O6/c1-3-10-33(13-15-4-7-20-18(11-15)24(37)31-14(2)30-20)16-5-6-17(19(12-16)26(27,28)29)23(36)32-21(25(38)39)8-9-22(34)35/h1,4-7,11-12,21H,8-10,13H2,2H3,(H,32,36)(H,34,35)(H,38,39)(H,30,31,37)/f/h31-32,34,38H
InChI_3D	1S/C26H23F3N4O6/c1-3-10-33(13-15-4-7-20-18(11-15)24(37)31-14(2)30-20)16-5-6-17(19(12-16)26(27,28)29)23(36)32-21(25(38)39)8-9-22(34)35/h1,4-7,11-12,21H,8-10,13H2,2H3,(H,32,36)(H,34,35)(H,38,39)(H,30,31,37)/t21-/m0/s1
AuxInfo	1/1/N:1,20,2,4,6,3,5,24,23,21,7,8,22,16,11,14,10,9,12,13,25,18,17,15,19,26,37,38,39,27,28,29,30,33,35,32,31,34,36/E:(27,28,29)(34,35)(38,39)/F:1,20,2,4,6,3,5,24,23,21,7,8,22,16,11,14,10,9,12,13,25,18,17,15,19,26,37,38,39,27,28,29,30,35,33,32,31,36,34/E:(27,28,29)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d4;d3;;;s7;s3;s4d7;s8d10;s5d9;s6d8;s9;;s10;;;s16;s2;s11;s18;s23;s19s24;s12;s13d16;s15s16;s17s25;s14s21s22;d15;d17;d18;d19;s18;s19;s26;s26;s26;s1;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s29;s35;s36;/rC:-4.3309,.4937,0;-3.4641,-.0051,0;-2.5944,-3.5167,0;0,1.0056,0;.8679,1.5135,0;-2.5959,-2.5115,0;.8679,-.4977,0;-.8609,-2.509,0;1.7371,0,0;-1.7262,-4.0129,0;;-.8594,-3.5142,0;1.7358,1.0056,0;-1.7291,-2.0025,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7236,-5.7629,0;-1.5845,-9.2627,0;-3.5874,-7.2657,0;4.3394,1.5082,0;-2.5973,-.5038,0;-.8653,-.5013,0;-1.586,-8.2627,0;-1.5874,-7.2627,0;-2.5874,-7.2642,0;.0066,-4.0142,0;2.6012,1.5123,0;3.4748,.0023,0;-2.5889,-6.2642,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-.8569,-6.2617,0;-2.4498,-9.764,0;-4.0887,-6.4004,0;-.7178,-9.7615,0;-4.0862,-8.1324,0;.5066,-3.1481,0;-.4934,-4.8802,0;.8727,-4.5141,0;-4.7642,.743,0;-3.0267,-3.768,0;-.4337,1.2543,0;.8679,2.0135,0;-3.03,-2.2634,0;.8677,-.9977,0;-.4275,-2.2596,0;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;-2.086,-8.2635,0;-1.086,-8.262,0;-1.5882,-6.7627,0;-1.0874,-7.262,0;-2.5867,-7.7642,0;3.9078,-.2477,0;-3.0223,-6.0148,0;-.717,-10.2615,0;-4.5862,-8.1331,0;
Duplicates	CHEMBL102938
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102938.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102938.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102938.sdf