CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112185_t0 (13338)

Formula C₂₈H₂₈FN₅O₇

MW 565.56

InChIKey LSTHOLKTMKORNR-NNJJVHSXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 12

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.17

logP 2.757

PSA 182.05

MR 146.146

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.35316

PM7_Total_Energy_ev -7279.98551

PM7_Electronic_Energy_ev -73187.96224

PM7_Dipole_Debye 6.26611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.736

PM7_LUMO_Energy_ev -1.369

PM7_COSMO_Area_square_ang 484.69

PM7_COSMO_Volue_cubic_ang 665.94

PM7_Electron_Affinity_ev 1.369

PM7_Ionization_Energy_ev 8.736

PM7_Energy_Gap_ev 7.367

PM7_Global_Hardness_ev 3.6835

PM7_Global_Softness_ev 0.27148092846477534

PM7_Chemical_Potential_ev -5.0525

PM7_Electronigativity_ev 5.0525

PM7_Back_Donation_Energy_ev -0.920875

PM7_Electrophilicity_ev 3.465149484186236

OPENEYE_Name (2~{R})-5-[[(1~{R})-1-carboxyethyl]amino]-2-[[2-fluoro-4-[(4-hydroxy-2-methyl-quinazolin-6-yl)methyl-prop-2-ynyl-amino]benzoyl]amino]-5-oxo-pentanoic acid

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

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)nc(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)/f/h30,33,37-38,40H

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:1,22,21,2,4,6,3,5,26,25,23,7,8,24,27,16,11,13,10,9,14,12,28,18,17,15,19,20,41,32,29,30,31,33,35,34,38,39,36,40,37/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d4;d3;;;s7;s3;s4d7;s5d9;s6d8;s8d10;s9;;s10;;;;s16;;s2;s11;s18;s25;s19s22;s20s26;s12d16;d15s16;s17s28;s18s27;s13s23s24;d17;d18;d19;d20;s15;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;s31;s32;s38;s39;s40;/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;-3.018,-5.2653,0;-5.8352,-5.2328,0;3.0367,-1.7489,0;-7.9604,-3.6782,0;-3.4319,-8.5178,0;

Duplicates CHEMBL112185_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112185_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112185_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112185_t0.sdf

Formula	C₂₈H₂₈FN₅O₇
MW	565.56
InChIKey	LSTHOLKTMKORNR-NNJJVHSXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	12
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.17
logP	2.757
PSA	182.05
MR	146.146
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.35316
PM7_Total_Energy_ev	-7279.98551
PM7_Electronic_Energy_ev	-73187.96224
PM7_Dipole_Debye	6.26611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.736
PM7_LUMO_Energy_ev	-1.369
PM7_COSMO_Area_square_ang	484.69
PM7_COSMO_Volue_cubic_ang	665.94
PM7_Electron_Affinity_ev	1.369
PM7_Ionization_Energy_ev	8.736
PM7_Energy_Gap_ev	7.367
PM7_Global_Hardness_ev	3.6835
PM7_Global_Softness_ev	0.27148092846477534
PM7_Chemical_Potential_ev	-5.0525
PM7_Electronigativity_ev	5.0525
PM7_Back_Donation_Energy_ev	-0.920875
PM7_Electrophilicity_ev	3.465149484186236
OPENEYE_Name	(2~{R})-5-[[(1~{R})-1-carboxyethyl]amino]-2-[[2-fluoro-4-[(4-hydroxy-2-methyl-quinazolin-6-yl)methyl-prop-2-ynyl-amino]benzoyl]amino]-5-oxo-pentanoic acid
SMILES	C#CCN(c1ccc(c(c1)F)C(=O)NC(C(=O)O)CCC(=O)NC(C(=O)O)C)Cc2ccc3c(c2)c(nc(n3)C)O
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)nc(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)/f/h30,33,37-38,40H
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:1,22,21,2,4,6,3,5,26,25,23,7,8,24,27,16,11,13,10,9,14,12,28,18,17,15,19,20,41,32,29,30,31,33,35,34,38,39,36,40,37/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d4;d3;;;s7;s3;s4d7;s5d9;s6d8;s8d10;s9;;s10;;;;s16;;s2;s11;s18;s25;s19s22;s20s26;s12d16;d15s16;s17s28;s18s27;s13s23s24;d17;d18;d19;d20;s15;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;s31;s32;s38;s39;s40;/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;-3.018,-5.2653,0;-5.8352,-5.2328,0;3.0367,-1.7489,0;-7.9604,-3.6782,0;-3.4319,-8.5178,0;
Duplicates	CHEMBL112185_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112185_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112185_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112185_t0.sdf