CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102506_t1 (2655)

Formula C₂₅H₂₀F₂N₄O₆

MW 510.46

InChIKey DQLSOZZEWXTSGQ-MPOFGECANA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 59

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.82

logP 2.9392

PSA 152.69

MR 129.67

ABS 0.11

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.89306

PM7_Total_Energy_ev -6789.42787

PM7_Electronic_Energy_ev -60112.71792

PM7_Dipole_Debye 32.56019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.756

PM7_LUMO_Energy_ev 3.4

PM7_COSMO_Area_square_ang 444.93

PM7_COSMO_Volue_cubic_ang 591.28

PM7_Electron_Affinity_ev -3.4

PM7_Ionization_Energy_ev 2.756

PM7_Energy_Gap_ev 6.156

PM7_Global_Hardness_ev 3.078

PM7_Global_Softness_ev 0.3248862897985705

PM7_Chemical_Potential_ev 0.322

PM7_Electronigativity_ev -0.322

PM7_Back_Donation_Energy_ev -0.7695

PM7_Electrophilicity_ev 0.01684275503573749

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

SMILES C#CCN(c1ccc(cc1)C(=O)NC(C(=O)[O-])CCC(=O)[O-])Cc2ccc3c(c2)c(=O)[nH]c(n3)C(F)F

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(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)/p-2/fC25H20F2N4O6/h29-30H/q-2

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:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-O-FFHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d5;d3;s4;;s9;s3d4;s5d9;s6d10;s7d8;s10;;s11;;;s2;s12;s18;s22;s16;s19s23;s13d16;s15s16;s17s25;s14s20s21;d17;d18;d19;d15;s18;s19;s24;s24;s1;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s27;s28;/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;3.9078,-.2477,0;-.4253,-5.261,0;

Duplicates CHEMBL102506_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102506_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102506_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102506_t1.sdf

Formula	C₂₅H₂₀F₂N₄O₆
MW	510.46
InChIKey	DQLSOZZEWXTSGQ-MPOFGECANA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	59
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.82
logP	2.9392
PSA	152.69
MR	129.67
ABS	0.11
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.89306
PM7_Total_Energy_ev	-6789.42787
PM7_Electronic_Energy_ev	-60112.71792
PM7_Dipole_Debye	32.56019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.756
PM7_LUMO_Energy_ev	3.4
PM7_COSMO_Area_square_ang	444.93
PM7_COSMO_Volue_cubic_ang	591.28
PM7_Electron_Affinity_ev	-3.4
PM7_Ionization_Energy_ev	2.756
PM7_Energy_Gap_ev	6.156
PM7_Global_Hardness_ev	3.078
PM7_Global_Softness_ev	0.3248862897985705
PM7_Chemical_Potential_ev	0.322
PM7_Electronigativity_ev	-0.322
PM7_Back_Donation_Energy_ev	-0.7695
PM7_Electrophilicity_ev	0.01684275503573749
OPENEYE_Name	(2~{S})-2-[[4-[[2-(difluoromethyl)-4-oxo-3~{H}-quinazolin-6-yl]methyl-prop-2-ynyl-amino]benzoyl]amino]pentanedioate
SMILES	C#CCN(c1ccc(cc1)C(=O)NC(C(=O)[O-])CCC(=O)[O-])Cc2ccc3c(c2)c(=O)[nH]c(n3)C(F)F
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(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)/p-2/fC25H20F2N4O6/h29-30H/q-2
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:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-O-FFHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d5;d3;s4;;s9;s3d4;s5d9;s6d10;s7d8;s10;;s11;;;s2;s12;s18;s22;s16;s19s23;s13d16;s15s16;s17s25;s14s20s21;d17;d18;d19;d15;s18;s19;s24;s24;s1;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s27;s28;/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;3.9078,-.2477,0;-.4253,-5.261,0;
Duplicates	CHEMBL102506_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102506_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102506_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102506_t1.sdf