CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103029 (3141)

Formula C₂₄H₂₅FN₄O₆

MW 484.48

InChIKey JUYQQEWDJJSUES-YQHZRPMVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 14

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 0.95

logP 2.8578

PSA 152.69

MR 126.65

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.69493

PM7_Total_Energy_ev -6268.3421

PM7_Electronic_Energy_ev -56693.07417

PM7_Dipole_Debye 7.85136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.384

PM7_LUMO_Energy_ev -1.117

PM7_COSMO_Area_square_ang 436.37

PM7_COSMO_Volue_cubic_ang 560.94

PM7_Electron_Affinity_ev 1.117

PM7_Ionization_Energy_ev 8.384

PM7_Energy_Gap_ev 7.267

PM7_Global_Hardness_ev 3.6335

PM7_Global_Softness_ev 0.27521673317737716

PM7_Chemical_Potential_ev -4.7505

PM7_Electronigativity_ev 4.7505

PM7_Back_Donation_Energy_ev -0.908375

PM7_Electrophilicity_ev 3.105442445300674

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

SMILES c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)N(Cc2ccc3c(c2)c(=O)[nH]c(n3)CF)CC

Canonical_SMILES CCN(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)[nH]c(n2)CF

InChI 1/C24H25FN4O6/c1-2-29(13-14-3-8-18-17(11-14)23(33)28-20(12-25)26-18)16-6-4-15(5-7-16)22(32)27-19(24(34)35)9-10-21(30)31/h3-8,11,19H,2,9-10,12-13H2,1H3,(H,27,32)(H,30,31)(H,34,35)(H,26,28,33)/f/h27-28,30,34H

InChI_3D 1S/C24H25FN4O6/c1-2-29(13-14-3-8-18-17(11-14)23(33)28-20(12-25)26-18)16-6-4-15(5-7-16)22(32)27-19(24(34)35)9-10-21(30)31/h3-8,11,19H,2,9-10,12-13H2,1H3,(H,27,32)(H,30,31)(H,34,35)(H,26,28,33)/t19-/m0/s1

AuxInfo 1/1/N:18,23,3,1,2,5,6,4,22,21,7,20,19,10,9,12,8,11,24,14,16,15,13,17,35,25,27,26,28,31,33,30,29,32,34/E:(4,5)(6,7)(30,31)(34,35)/F:18,23,3,1,2,5,6,4,22,21,7,20,19,10,9,12,8,11,24,14,16,15,13,17,35,25,27,26,28,33,31,30,29,34,32/E:(4,5)(6,7)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d7;s4d8;s5d6;s8;;s9;;;;s10;s14;s16;s21;s18;s17s22;s11d14;s13s14;s15s24;s12s19s23;d13;d15;d16;d17;s16;s17;s20;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;s33;s34;/rC:-3.476,1.0026,0;-4.3413,-.5012,0;0,1.0056,0;.8679,1.5135,0;-2.6047,.5013,0;-3.47,-1.0025,0;.8679,-.4977,0;1.7371,0,0;-4.3399,.4988,0;;1.7358,1.0056,0;-2.5973,-.5038,0;2.6038,-.4989,0;3.4735,1.0079,0;-5.2066,.9976,0;-8.1735,2.8593,0;-7.4374,.1283,0;-1.7277,-3.0025,0;-.8653,-.5013,0;4.3394,1.5082,0;-7.3067,2.3605,0;-6.4399,1.8618,0;-1.7291,-2.0025,0;-6.9387,.995,0;2.6012,1.5123,0;3.4748,.0023,0;-6.0719,.4963,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-5.2081,1.9976,0;-9.0387,2.358,0;-6.9361,-.737,0;-8.1749,3.8593,0;-8.4374,.1268,0;5.2052,2.0084,0;-3.4775,1.5026,0;-4.7743,-.7512,0;-.4337,1.2543,0;.8679,2.0135,0;-2.1728,.7532,0;-3.4708,-1.5025,0;.8677,-.9977,0;-2.2277,-3.0033,0;-1.2277,-3.0018,0;-1.7269,-3.5025,0;-.6147,-.9339,0;-1.1159,-.0686,0;4.0892,1.9411,0;4.5895,1.0752,0;-7.5561,1.9272,0;-7.0573,2.7939,0;-6.0066,1.6124,0;-6.1906,2.2952,0;-2.2291,-2.0033,0;-1.2291,-2.0018,0;-7.3721,1.2444,0;3.9078,-.2477,0;-6.0712,-.0037,0;-8.6083,4.1086,0;-8.6868,-.3066,0;

Duplicates CHEMBL103029

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103029.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103029.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103029.sdf

Formula	C₂₄H₂₅FN₄O₆
MW	484.48
InChIKey	JUYQQEWDJJSUES-YQHZRPMVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	14
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	0.95
logP	2.8578
PSA	152.69
MR	126.65
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.69493
PM7_Total_Energy_ev	-6268.3421
PM7_Electronic_Energy_ev	-56693.07417
PM7_Dipole_Debye	7.85136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.384
PM7_LUMO_Energy_ev	-1.117
PM7_COSMO_Area_square_ang	436.37
PM7_COSMO_Volue_cubic_ang	560.94
PM7_Electron_Affinity_ev	1.117
PM7_Ionization_Energy_ev	8.384
PM7_Energy_Gap_ev	7.267
PM7_Global_Hardness_ev	3.6335
PM7_Global_Softness_ev	0.27521673317737716
PM7_Chemical_Potential_ev	-4.7505
PM7_Electronigativity_ev	4.7505
PM7_Back_Donation_Energy_ev	-0.908375
PM7_Electrophilicity_ev	3.105442445300674
OPENEYE_Name	(2~{S})-2-[[4-[ethyl-[[2-(fluoromethyl)-4-oxo-3~{H}-quinazolin-6-yl]methyl]amino]benzoyl]amino]pentanedioic acid
SMILES	c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)N(Cc2ccc3c(c2)c(=O)[nH]c(n3)CF)CC
Canonical_SMILES	CCN(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)[nH]c(n2)CF
InChI	1/C24H25FN4O6/c1-2-29(13-14-3-8-18-17(11-14)23(33)28-20(12-25)26-18)16-6-4-15(5-7-16)22(32)27-19(24(34)35)9-10-21(30)31/h3-8,11,19H,2,9-10,12-13H2,1H3,(H,27,32)(H,30,31)(H,34,35)(H,26,28,33)/f/h27-28,30,34H
InChI_3D	1S/C24H25FN4O6/c1-2-29(13-14-3-8-18-17(11-14)23(33)28-20(12-25)26-18)16-6-4-15(5-7-16)22(32)27-19(24(34)35)9-10-21(30)31/h3-8,11,19H,2,9-10,12-13H2,1H3,(H,27,32)(H,30,31)(H,34,35)(H,26,28,33)/t19-/m0/s1
AuxInfo	1/1/N:18,23,3,1,2,5,6,4,22,21,7,20,19,10,9,12,8,11,24,14,16,15,13,17,35,25,27,26,28,31,33,30,29,32,34/E:(4,5)(6,7)(30,31)(34,35)/F:18,23,3,1,2,5,6,4,22,21,7,20,19,10,9,12,8,11,24,14,16,15,13,17,35,25,27,26,28,33,31,30,29,34,32/E:(4,5)(6,7)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d7;s4d8;s5d6;s8;;s9;;;;s10;s14;s16;s21;s18;s17s22;s11d14;s13s14;s15s24;s12s19s23;d13;d15;d16;d17;s16;s17;s20;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;s33;s34;/rC:-3.476,1.0026,0;-4.3413,-.5012,0;0,1.0056,0;.8679,1.5135,0;-2.6047,.5013,0;-3.47,-1.0025,0;.8679,-.4977,0;1.7371,0,0;-4.3399,.4988,0;;1.7358,1.0056,0;-2.5973,-.5038,0;2.6038,-.4989,0;3.4735,1.0079,0;-5.2066,.9976,0;-8.1735,2.8593,0;-7.4374,.1283,0;-1.7277,-3.0025,0;-.8653,-.5013,0;4.3394,1.5082,0;-7.3067,2.3605,0;-6.4399,1.8618,0;-1.7291,-2.0025,0;-6.9387,.995,0;2.6012,1.5123,0;3.4748,.0023,0;-6.0719,.4963,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-5.2081,1.9976,0;-9.0387,2.358,0;-6.9361,-.737,0;-8.1749,3.8593,0;-8.4374,.1268,0;5.2052,2.0084,0;-3.4775,1.5026,0;-4.7743,-.7512,0;-.4337,1.2543,0;.8679,2.0135,0;-2.1728,.7532,0;-3.4708,-1.5025,0;.8677,-.9977,0;-2.2277,-3.0033,0;-1.2277,-3.0018,0;-1.7269,-3.5025,0;-.6147,-.9339,0;-1.1159,-.0686,0;4.0892,1.9411,0;4.5895,1.0752,0;-7.5561,1.9272,0;-7.0573,2.7939,0;-6.0066,1.6124,0;-6.1906,2.2952,0;-2.2291,-2.0033,0;-1.2291,-2.0018,0;-7.3721,1.2444,0;3.9078,-.2477,0;-6.0712,-.0037,0;-8.6083,4.1086,0;-8.6868,-.3066,0;
Duplicates	CHEMBL103029
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103029.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103029.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103029.sdf