CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104638 (4821)

Formula C₂₃H₂₃FN₄O₆

MW 470.46

InChIKey ZBDXGGROHZVTDU-CJPCPUDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 13

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 0.55

logP 2.4677

PSA 152.69

MR 121.843

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.10551

PM7_Total_Energy_ev -6118.4245

PM7_Electronic_Energy_ev -50748.51775

PM7_Dipole_Debye 4.78334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.36

PM7_LUMO_Energy_ev -0.967

PM7_COSMO_Area_square_ang 452.01

PM7_COSMO_Volue_cubic_ang 530.41

PM7_Electron_Affinity_ev 0.967

PM7_Ionization_Energy_ev 8.36

PM7_Energy_Gap_ev 7.393

PM7_Global_Hardness_ev 3.6965

PM7_Global_Softness_ev 0.27052617340727714

PM7_Chemical_Potential_ev -4.6635

PM7_Electronigativity_ev 4.6635

PM7_Back_Donation_Energy_ev -0.924125

PM7_Electrophilicity_ev 2.9417330244826188

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

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

Canonical_SMILES FCc1nc2ccc(cc2c(=O)[nH]1)CN(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)C

InChI 1/C23H23FN4O6/c1-28(12-13-2-7-17-16(10-13)22(32)27-19(11-24)25-17)15-5-3-14(4-6-15)21(31)26-18(23(33)34)8-9-20(29)30/h2-7,10,18H,8-9,11-12H2,1H3,(H,26,31)(H,29,30)(H,33,34)(H,25,27,32)/f/h26-27,29,33H

InChI_3D 1S/C23H23FN4O6/c1-28(12-13-2-7-17-16(10-13)22(32)27-19(11-24)25-17)15-5-3-14(4-6-15)21(31)26-18(23(33)34)8-9-20(29)30/h2-7,10,18H,8-9,11-12H2,1H3,(H,26,31)(H,29,30)(H,33,34)(H,25,27,32)/t18-/m0/s1

AuxInfo 1/1/N:18,3,1,2,5,6,4,22,21,7,20,19,10,9,12,8,11,23,14,16,15,13,17,34,24,26,25,27,30,32,29,28,31,33/E:(3,4)(5,6)(29,30)(33,34)/F:18,3,1,2,5,6,4,22,21,7,20,19,10,9,12,8,11,23,14,16,15,13,17,34,24,26,25,27,32,30,29,28,33,31/E:(3,4)(5,6)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d7;s4d8;s5d6;s8;;s9;;;;s10;s14;s16;s21;s17s22;s11d14;s13s14;s15s23;s12s18s19;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;s25;s26;s32;s33;/rC:-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;4.3394,1.5082,0;-1.855,-7.5131,0;-1.8565,-6.5131,0;-.8565,-6.5117,0;2.6012,1.5123,0;3.4748,.0023,0;-.858,-5.5117,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-2.59,-5.5142,0;-.9868,-9.0119,0;.6422,-5.6434,0;-2.7189,-9.0144,0;.6448,-7.3755,0;5.2052,2.0084,0;-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;-2.8467,-.9372,0;-2.348,-.0704,0;-3.0307,-.2544,0;-.6147,-.9339,0;-1.1159,-.0686,0;4.0892,1.9411,0;4.5895,1.0752,0;-1.355,-7.5124,0;-2.355,-7.5139,0;-1.8572,-6.0131,0;-2.3565,-6.5139,0;-.8558,-7.0117,0;3.9078,-.2477,0;-.4253,-5.261,0;-2.7181,-9.5144,0;1.1448,-7.3748,0;

Duplicates CHEMBL104638

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104638.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104638.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104638.sdf

Formula	C₂₃H₂₃FN₄O₆
MW	470.46
InChIKey	ZBDXGGROHZVTDU-CJPCPUDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	13
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	0.55
logP	2.4677
PSA	152.69
MR	121.843
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.10551
PM7_Total_Energy_ev	-6118.4245
PM7_Electronic_Energy_ev	-50748.51775
PM7_Dipole_Debye	4.78334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.36
PM7_LUMO_Energy_ev	-0.967
PM7_COSMO_Area_square_ang	452.01
PM7_COSMO_Volue_cubic_ang	530.41
PM7_Electron_Affinity_ev	0.967
PM7_Ionization_Energy_ev	8.36
PM7_Energy_Gap_ev	7.393
PM7_Global_Hardness_ev	3.6965
PM7_Global_Softness_ev	0.27052617340727714
PM7_Chemical_Potential_ev	-4.6635
PM7_Electronigativity_ev	4.6635
PM7_Back_Donation_Energy_ev	-0.924125
PM7_Electrophilicity_ev	2.9417330244826188
OPENEYE_Name	(2~{S})-2-[[4-[[2-(fluoromethyl)-4-oxo-3~{H}-quinazolin-6-yl]methyl-methyl-amino]benzoyl]amino]pentanedioic acid
SMILES	c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)N(C)Cc2ccc3c(c2)c(=O)[nH]c(n3)CF
Canonical_SMILES	FCc1nc2ccc(cc2c(=O)[nH]1)CN(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)C
InChI	1/C23H23FN4O6/c1-28(12-13-2-7-17-16(10-13)22(32)27-19(11-24)25-17)15-5-3-14(4-6-15)21(31)26-18(23(33)34)8-9-20(29)30/h2-7,10,18H,8-9,11-12H2,1H3,(H,26,31)(H,29,30)(H,33,34)(H,25,27,32)/f/h26-27,29,33H
InChI_3D	1S/C23H23FN4O6/c1-28(12-13-2-7-17-16(10-13)22(32)27-19(11-24)25-17)15-5-3-14(4-6-15)21(31)26-18(23(33)34)8-9-20(29)30/h2-7,10,18H,8-9,11-12H2,1H3,(H,26,31)(H,29,30)(H,33,34)(H,25,27,32)/t18-/m0/s1
AuxInfo	1/1/N:18,3,1,2,5,6,4,22,21,7,20,19,10,9,12,8,11,23,14,16,15,13,17,34,24,26,25,27,30,32,29,28,31,33/E:(3,4)(5,6)(29,30)(33,34)/F:18,3,1,2,5,6,4,22,21,7,20,19,10,9,12,8,11,23,14,16,15,13,17,34,24,26,25,27,32,30,29,28,33,31/E:(3,4)(5,6)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d7;s4d8;s5d6;s8;;s9;;;;s10;s14;s16;s21;s17s22;s11d14;s13s14;s15s23;s12s18s19;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;s25;s26;s32;s33;/rC:-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;4.3394,1.5082,0;-1.855,-7.5131,0;-1.8565,-6.5131,0;-.8565,-6.5117,0;2.6012,1.5123,0;3.4748,.0023,0;-.858,-5.5117,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-2.59,-5.5142,0;-.9868,-9.0119,0;.6422,-5.6434,0;-2.7189,-9.0144,0;.6448,-7.3755,0;5.2052,2.0084,0;-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;-2.8467,-.9372,0;-2.348,-.0704,0;-3.0307,-.2544,0;-.6147,-.9339,0;-1.1159,-.0686,0;4.0892,1.9411,0;4.5895,1.0752,0;-1.355,-7.5124,0;-2.355,-7.5139,0;-1.8572,-6.0131,0;-2.3565,-6.5139,0;-.8558,-7.0117,0;3.9078,-.2477,0;-.4253,-5.261,0;-2.7181,-9.5144,0;1.1448,-7.3748,0;
Duplicates	CHEMBL104638
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104638.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104638.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104638.sdf