CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104670 (4853)

Formula C₂₅H₂₇FN₄O₇

MW 514.51

InChIKey CIZGWFQXJOABRH-PYBVIEABNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.28

logP 2.1983

PSA 172.92

MR 132.525

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -299.13651

PM7_Total_Energy_ev -6713.71838

PM7_Electronic_Energy_ev -62213.53458

PM7_Dipole_Debye 8.55606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.443

PM7_LUMO_Energy_ev -0.932

PM7_COSMO_Area_square_ang 465.76

PM7_COSMO_Volue_cubic_ang 597.22

PM7_Electron_Affinity_ev 0.932

PM7_Ionization_Energy_ev 8.443

PM7_Energy_Gap_ev 7.511

PM7_Global_Hardness_ev 3.7555

PM7_Global_Softness_ev 0.26627612834509384

PM7_Chemical_Potential_ev -4.6875

PM7_Electronigativity_ev 4.6875

PM7_Back_Donation_Energy_ev -0.938875

PM7_Electrophilicity_ev 2.9253969178538144

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

SMILES c1cc(c(cc1C(=O)NC(C(=O)O)CCC(=O)O)F)N(Cc2ccc3c(c2)c(=O)[nH]c(n3)C)CCCO

Canonical_SMILES OCCCN(c1ccc(cc1F)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)[nH]c(n2)C

InChI 1/C25H27FN4O7/c1-14-27-19-5-3-15(11-17(19)24(35)28-14)13-30(9-2-10-31)21-7-4-16(12-18(21)26)23(34)29-20(25(36)37)6-8-22(32)33/h3-5,7,11-12,20,31H,2,6,8-10,13H2,1H3,(H,29,34)(H,32,33)(H,36,37)(H,27,28,35)/f/h28-29,32,36H

InChI_3D 1S/C25H27FN4O7/c1-14-27-19-5-3-15(11-17(19)24(35)28-14)13-30(9-2-10-31)21-7-4-16(12-18(21)26)23(34)29-20(25(36)37)6-8-22(32)33/h3-5,7,11-12,20,31H,2,6,8-10,13H2,1H3,(H,29,34)(H,32,33)(H,36,37)(H,27,28,35)/t20-/m0/s1

AuxInfo 1/1/N:18,22,2,1,3,21,4,20,23,24,5,6,19,14,9,8,7,12,10,25,11,16,15,13,17,37,26,27,28,29,36,32,34,31,30,33,35/E:(32,33)(36,37)/F:18,22,2,1,3,21,4,20,23,24,5,6,19,14,9,8,7,12,10,25,11,16,15,13,17,37,26,27,28,29,36,34,32,31,30,35,33/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1d6;s2d5;s3d7;s4;s6d11;s7;;s8;;;s14;s9;s16;s20;;s22;s22;s17s21;s10d14;s13s14;s15s25;s11s19s23;d13;d15;d16;d17;s16;s17;s24;s12;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s34;s35;s36;/rC:-3.4626,1.0002,0;0,1.0056,0;.8679,1.5135,0;-2.5958,.5014,0;.8679,-.4977,0;-4.3323,-.5012,0;1.7371,0,0;-4.3308,.504,0;;1.7358,1.0056,0;-2.5973,-.5038,0;-3.4656,-1.0102,0;2.6038,-.4989,0;3.4735,1.0079,0;-5.1954,1.0065,0;-9.5211,2.5192,0;-7.43,.1471,0;4.3394,1.5082,0;-.8653,-.5013,0;-8.6565,2.0167,0;-7.792,1.5141,0;-1.7277,-3.0025,0;-1.7291,-2.0025,0;-1.7262,-4.0025,0;-6.9274,1.0116,0;2.6012,1.5123,0;3.4748,.0023,0;-6.0629,.5091,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-5.1925,2.0065,0;-10.3886,2.0218,0;-6.9325,-.7204,0;-9.5182,3.5192,0;-8.43,.15,0;-1.7247,-5.0025,0;-3.4671,-2.0102,0;-3.4619,1.5002,0;-.4337,1.2543,0;.8679,2.0135,0;-2.1628,.7514,0;.8677,-.9977,0;-4.7665,-.7493,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;-.6147,-.9339,0;-1.1159,-.0686,0;-8.9078,1.5844,0;-8.4053,2.449,0;-8.0433,1.0819,0;-7.5407,1.9464,0;-1.2277,-3.0018,0;-2.2277,-3.0033,0;-2.2291,-2.0033,0;-1.2291,-2.0018,0;-1.2262,-4.0018,0;-2.2262,-4.0033,0;-6.6762,1.4439,0;3.9078,-.2477,0;-6.0644,.0091,0;-9.9504,3.7705,0;-8.6813,-.2823,0;-1.2914,-5.2519,0;

Duplicates CHEMBL104670

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104670.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104670.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104670.sdf

Formula	C₂₅H₂₇FN₄O₇
MW	514.51
InChIKey	CIZGWFQXJOABRH-PYBVIEABNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.28
logP	2.1983
PSA	172.92
MR	132.525
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-299.13651
PM7_Total_Energy_ev	-6713.71838
PM7_Electronic_Energy_ev	-62213.53458
PM7_Dipole_Debye	8.55606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.443
PM7_LUMO_Energy_ev	-0.932
PM7_COSMO_Area_square_ang	465.76
PM7_COSMO_Volue_cubic_ang	597.22
PM7_Electron_Affinity_ev	0.932
PM7_Ionization_Energy_ev	8.443
PM7_Energy_Gap_ev	7.511
PM7_Global_Hardness_ev	3.7555
PM7_Global_Softness_ev	0.26627612834509384
PM7_Chemical_Potential_ev	-4.6875
PM7_Electronigativity_ev	4.6875
PM7_Back_Donation_Energy_ev	-0.938875
PM7_Electrophilicity_ev	2.9253969178538144
OPENEYE_Name	(2~{S})-2-[[3-fluoro-4-[3-hydroxypropyl-[(2-methyl-4-oxo-3~{H}-quinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid
SMILES	c1cc(c(cc1C(=O)NC(C(=O)O)CCC(=O)O)F)N(Cc2ccc3c(c2)c(=O)[nH]c(n3)C)CCCO
Canonical_SMILES	OCCCN(c1ccc(cc1F)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)[nH]c(n2)C
InChI	1/C25H27FN4O7/c1-14-27-19-5-3-15(11-17(19)24(35)28-14)13-30(9-2-10-31)21-7-4-16(12-18(21)26)23(34)29-20(25(36)37)6-8-22(32)33/h3-5,7,11-12,20,31H,2,6,8-10,13H2,1H3,(H,29,34)(H,32,33)(H,36,37)(H,27,28,35)/f/h28-29,32,36H
InChI_3D	1S/C25H27FN4O7/c1-14-27-19-5-3-15(11-17(19)24(35)28-14)13-30(9-2-10-31)21-7-4-16(12-18(21)26)23(34)29-20(25(36)37)6-8-22(32)33/h3-5,7,11-12,20,31H,2,6,8-10,13H2,1H3,(H,29,34)(H,32,33)(H,36,37)(H,27,28,35)/t20-/m0/s1
AuxInfo	1/1/N:18,22,2,1,3,21,4,20,23,24,5,6,19,14,9,8,7,12,10,25,11,16,15,13,17,37,26,27,28,29,36,32,34,31,30,33,35/E:(32,33)(36,37)/F:18,22,2,1,3,21,4,20,23,24,5,6,19,14,9,8,7,12,10,25,11,16,15,13,17,37,26,27,28,29,36,34,32,31,30,35,33/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1d6;s2d5;s3d7;s4;s6d11;s7;;s8;;;s14;s9;s16;s20;;s22;s22;s17s21;s10d14;s13s14;s15s25;s11s19s23;d13;d15;d16;d17;s16;s17;s24;s12;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s34;s35;s36;/rC:-3.4626,1.0002,0;0,1.0056,0;.8679,1.5135,0;-2.5958,.5014,0;.8679,-.4977,0;-4.3323,-.5012,0;1.7371,0,0;-4.3308,.504,0;;1.7358,1.0056,0;-2.5973,-.5038,0;-3.4656,-1.0102,0;2.6038,-.4989,0;3.4735,1.0079,0;-5.1954,1.0065,0;-9.5211,2.5192,0;-7.43,.1471,0;4.3394,1.5082,0;-.8653,-.5013,0;-8.6565,2.0167,0;-7.792,1.5141,0;-1.7277,-3.0025,0;-1.7291,-2.0025,0;-1.7262,-4.0025,0;-6.9274,1.0116,0;2.6012,1.5123,0;3.4748,.0023,0;-6.0629,.5091,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-5.1925,2.0065,0;-10.3886,2.0218,0;-6.9325,-.7204,0;-9.5182,3.5192,0;-8.43,.15,0;-1.7247,-5.0025,0;-3.4671,-2.0102,0;-3.4619,1.5002,0;-.4337,1.2543,0;.8679,2.0135,0;-2.1628,.7514,0;.8677,-.9977,0;-4.7665,-.7493,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;-.6147,-.9339,0;-1.1159,-.0686,0;-8.9078,1.5844,0;-8.4053,2.449,0;-8.0433,1.0819,0;-7.5407,1.9464,0;-1.2277,-3.0018,0;-2.2277,-3.0033,0;-2.2291,-2.0033,0;-1.2291,-2.0018,0;-1.2262,-4.0018,0;-2.2262,-4.0033,0;-6.6762,1.4439,0;3.9078,-.2477,0;-6.0644,.0091,0;-9.9504,3.7705,0;-8.6813,-.2823,0;-1.2914,-5.2519,0;
Duplicates	CHEMBL104670
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104670.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104670.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104670.sdf