CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112185_t1 (13339)

Formula C₂₈H₂₆FN₅O₇

MW 563.54

InChIKey LSTHOLKTMKORNR-UEVRTKCFNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 69

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.61

logP 2.3447

PSA 181.79

MR 146.948

ABS 0.11

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -279.41809

PM7_Total_Energy_ev -7255.90946

PM7_Electronic_Energy_ev -71775.6494

PM7_Dipole_Debye 29.63573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.964

PM7_LUMO_Energy_ev 3.418

PM7_COSMO_Area_square_ang 486.03

PM7_COSMO_Volue_cubic_ang 669.57

PM7_Electron_Affinity_ev -3.418

PM7_Ionization_Energy_ev 2.964

PM7_Energy_Gap_ev 6.382

PM7_Global_Hardness_ev 3.191

PM7_Global_Softness_ev 0.31338138514572234

PM7_Chemical_Potential_ev 0.227

PM7_Electronigativity_ev -0.227

PM7_Back_Donation_Energy_ev -0.79775

PM7_Electrophilicity_ev 0.008074114697586964

OPENEYE_Name (2~{R})-5-[[(1~{R})-1-carboxylatoethyl]amino]-2-[[2-fluoro-4-[(2-methyl-4-oxo-3~{H}-quinazolin-6-yl)methyl-prop-2-ynyl-amino]benzoyl]amino]-5-oxo-pentanoate

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

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

InChI 1/C28H28FN5O7/c1-4-11-34(14-17-5-8-22-20(12-17)26(37)32-16(3)31-22)18-6-7-19(21(29)13-18)25(36)33-23(28(40)41)9-10-24(35)30-15(2)27(38)39/h1,5-8,12-13,15,23H,9-11,14H2,2-3H3,(H,30,35)(H,33,36)(H,38,39)(H,40,41)(H,31,32,37)/p-2/fC28H26FN5O7/h30,32-33H/q-2

InChI_3D 1S/C28H28FN5O7/c1-4-11-34(14-17-5-8-22-20(12-17)26(37)32-16(3)31-22)18-6-7-19(21(29)13-18)25(36)33-23(28(40)41)9-10-24(35)30-15(2)27(38)39/h1,5-8,12-13,15,23H,9-11,14H2,2-3H3,(H,30,35)(H,33,36)(H,38,39)(H,40,41)(H,31,32,37)/t15-,23-/m1/s1

AuxInfo 1/1/N:1,22,21,2,4,6,3,5,26,25,23,7,8,24,27,16,11,13,10,9,14,12,28,18,17,15,19,20,41,32,29,30,31,33,35,34,38,36,39,37,40/E:(38,39)(40,41)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOO-O-FHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d4;d3;;;s7;s3;s4d7;s5d9;s6d8;s8d10;s9;;s10;;;;s16;;s2;s11;s18;s25;s19s22;s20s26;s12d16;s15s16;s17s28;s18s27;s13s23s24;d17;d18;d19;d20;d15;s19;s20;s14;s1;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s30;s31;s32;/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;-5.5776,-6.5303,0;-7.0885,-4.6731,0;-2.5718,-7.5127,0;4.3394,1.5082,0;-8.0826,-5.679,0;-2.5973,-.5038,0;-.8653,-.5013,0;-4.5776,-6.5245,0;-3.5776,-6.5186,0;-7.0827,-5.6731,0;-2.5777,-6.5127,0;2.6012,1.5123,0;3.4748,.0023,0;-2.5835,-5.5127,0;-6.0827,-5.6672,0;-1.7306,-1.0025,0;-.8515,-5.5026,0;-6.0725,-7.3993,0;-6.2254,-4.1681,0;-1.7028,-8.0076,0;2.6037,-1.4989,0;-7.9575,-4.1782,0;-3.4349,-8.0178,0;-3.4657,-4.0153,0;-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;-8.0797,-6.179,0;-8.0856,-5.179,0;-8.5826,-5.6819,0;-2.348,-.0704,0;-2.8467,-.9372,0;-.6147,-.9339,0;-1.1159,-.0686,0;-4.5747,-7.0244,0;-4.5806,-6.0245,0;-3.5747,-7.0186,0;-3.5806,-6.0186,0;-7.0797,-6.1731,0;-2.0777,-6.5098,0;3.9078,-.2477,0;-3.018,-5.2653,0;-5.8352,-5.2328,0;

Duplicates CHEMBL112185_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112185_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112185_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112185_t1.sdf

Formula	C₂₈H₂₆FN₅O₇
MW	563.54
InChIKey	LSTHOLKTMKORNR-UEVRTKCFNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	69
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.61
logP	2.3447
PSA	181.79
MR	146.948
ABS	0.11
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-279.41809
PM7_Total_Energy_ev	-7255.90946
PM7_Electronic_Energy_ev	-71775.6494
PM7_Dipole_Debye	29.63573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.964
PM7_LUMO_Energy_ev	3.418
PM7_COSMO_Area_square_ang	486.03
PM7_COSMO_Volue_cubic_ang	669.57
PM7_Electron_Affinity_ev	-3.418
PM7_Ionization_Energy_ev	2.964
PM7_Energy_Gap_ev	6.382
PM7_Global_Hardness_ev	3.191
PM7_Global_Softness_ev	0.31338138514572234
PM7_Chemical_Potential_ev	0.227
PM7_Electronigativity_ev	-0.227
PM7_Back_Donation_Energy_ev	-0.79775
PM7_Electrophilicity_ev	0.008074114697586964
OPENEYE_Name	(2~{R})-5-[[(1~{R})-1-carboxylatoethyl]amino]-2-[[2-fluoro-4-[(2-methyl-4-oxo-3~{H}-quinazolin-6-yl)methyl-prop-2-ynyl-amino]benzoyl]amino]-5-oxo-pentanoate
SMILES	C#CCN(c1ccc(c(c1)F)C(=O)NC(C(=O)[O-])CCC(=O)NC(C(=O)[O-])C)Cc2ccc3c(c2)c(=O)[nH]c(n3)C
Canonical_SMILES	C#CCN(c1ccc(c(c1)F)C(=O)N[C@@H](C(=O)O)CCC(=O)N[C@@H](C(=O)O)C)Cc1ccc2c(c1)c(=O)[nH]c(n2)C
InChI	1/C28H28FN5O7/c1-4-11-34(14-17-5-8-22-20(12-17)26(37)32-16(3)31-22)18-6-7-19(21(29)13-18)25(36)33-23(28(40)41)9-10-24(35)30-15(2)27(38)39/h1,5-8,12-13,15,23H,9-11,14H2,2-3H3,(H,30,35)(H,33,36)(H,38,39)(H,40,41)(H,31,32,37)/p-2/fC28H26FN5O7/h30,32-33H/q-2
InChI_3D	1S/C28H28FN5O7/c1-4-11-34(14-17-5-8-22-20(12-17)26(37)32-16(3)31-22)18-6-7-19(21(29)13-18)25(36)33-23(28(40)41)9-10-24(35)30-15(2)27(38)39/h1,5-8,12-13,15,23H,9-11,14H2,2-3H3,(H,30,35)(H,33,36)(H,38,39)(H,40,41)(H,31,32,37)/t15-,23-/m1/s1
AuxInfo	1/1/N:1,22,21,2,4,6,3,5,26,25,23,7,8,24,27,16,11,13,10,9,14,12,28,18,17,15,19,20,41,32,29,30,31,33,35,34,38,36,39,37,40/E:(38,39)(40,41)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOO-O-FHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d4;d3;;;s7;s3;s4d7;s5d9;s6d8;s8d10;s9;;s10;;;;s16;;s2;s11;s18;s25;s19s22;s20s26;s12d16;s15s16;s17s28;s18s27;s13s23s24;d17;d18;d19;d20;d15;s19;s20;s14;s1;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s30;s31;s32;/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;-5.5776,-6.5303,0;-7.0885,-4.6731,0;-2.5718,-7.5127,0;4.3394,1.5082,0;-8.0826,-5.679,0;-2.5973,-.5038,0;-.8653,-.5013,0;-4.5776,-6.5245,0;-3.5776,-6.5186,0;-7.0827,-5.6731,0;-2.5777,-6.5127,0;2.6012,1.5123,0;3.4748,.0023,0;-2.5835,-5.5127,0;-6.0827,-5.6672,0;-1.7306,-1.0025,0;-.8515,-5.5026,0;-6.0725,-7.3993,0;-6.2254,-4.1681,0;-1.7028,-8.0076,0;2.6037,-1.4989,0;-7.9575,-4.1782,0;-3.4349,-8.0178,0;-3.4657,-4.0153,0;-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;-8.0797,-6.179,0;-8.0856,-5.179,0;-8.5826,-5.6819,0;-2.348,-.0704,0;-2.8467,-.9372,0;-.6147,-.9339,0;-1.1159,-.0686,0;-4.5747,-7.0244,0;-4.5806,-6.0245,0;-3.5747,-7.0186,0;-3.5806,-6.0186,0;-7.0797,-6.1731,0;-2.0777,-6.5098,0;3.9078,-.2477,0;-3.018,-5.2653,0;-5.8352,-5.2328,0;
Duplicates	CHEMBL112185_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112185_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112185_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112185_t1.sdf