CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105384 (5585)

Formula C₂₄H₂₅FN₄O₆

MW 484.48

InChIKey NZSFZOFCTJTVCG-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 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 1.19

logP 2.8358

PSA 152.69

MR 126.557

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -265.37992

PM7_Total_Energy_ev -6268.85075

PM7_Electronic_Energy_ev -58561.00626

PM7_Dipole_Debye 4.04068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.581

PM7_LUMO_Energy_ev -0.765

PM7_COSMO_Area_square_ang 420.58

PM7_COSMO_Volue_cubic_ang 560.67

PM7_Electron_Affinity_ev 0.765

PM7_Ionization_Energy_ev 8.581

PM7_Energy_Gap_ev 7.816

PM7_Global_Hardness_ev 3.908

PM7_Global_Softness_ev 0.25588536335721596

PM7_Chemical_Potential_ev -4.673

PM7_Electronigativity_ev 4.673

PM7_Back_Donation_Energy_ev -0.977

PM7_Electrophilicity_ev 2.7938752558853635

OPENEYE_Name (2~{S})-2-[[4-[ethyl-[(2-methyl-4-oxo-3~{H}-quinazolin-6-yl)methyl]amino]-3-fluoro-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)CC

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

InChI 1/C24H25FN4O6/c1-3-29(12-14-4-6-18-16(10-14)23(33)27-13(2)26-18)20-8-5-15(11-17(20)25)22(32)28-19(24(34)35)7-9-21(30)31/h4-6,8,10-11,19H,3,7,9,12H2,1-2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/f/h27-28,30,34H

InChI_3D 1S/C24H25FN4O6/c1-3-29(12-14-4-6-18-16(10-14)23(33)27-13(2)26-18)20-8-5-15(11-17(20)25)22(32)28-19(24(34)35)7-9-21(30)31/h4-6,8,10-11,19H,3,7,9,12H2,1-2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t19-/m0/s1

AuxInfo 1/1/N:19,18,23,2,1,3,22,4,21,5,6,20,14,9,8,7,12,10,24,11,16,15,13,17,35,25,26,27,28,31,33,30,29,32,34/E:(30,31)(34,35)/F:19,18,23,2,1,3,22,4,21,5,6,20,14,9,8,7,12,10,24,11,16,15,13,17,35,25,26,27,28,33,31,30,29,34,32/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1d6;s2d5;s3d7;s4;s6d11;s7;;s8;;;s14;;s9;s16;s21;s19;s17s22;s10d14;s13s14;s15s24;s11s20s23;d13;d15;d16;d17;s16;s17;s12;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;s33;s34;/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;-1.7277,-3.0025,0;-.8653,-.5013,0;-8.6565,2.0167,0;-7.792,1.5141,0;-1.7291,-2.0025,0;-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;-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;-2.2277,-3.0033,0;-1.2277,-3.0018,0;-1.7269,-3.5025,0;-.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;-2.2291,-2.0033,0;-1.2291,-2.0018,0;-6.6762,1.4439,0;3.9078,-.2477,0;-6.0644,.0091,0;-9.9504,3.7705,0;-8.6813,-.2823,0;

Duplicates CHEMBL105384

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105384.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105384.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105384.sdf

Formula	C₂₄H₂₅FN₄O₆
MW	484.48
InChIKey	NZSFZOFCTJTVCG-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	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	1.19
logP	2.8358
PSA	152.69
MR	126.557
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-265.37992
PM7_Total_Energy_ev	-6268.85075
PM7_Electronic_Energy_ev	-58561.00626
PM7_Dipole_Debye	4.04068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.581
PM7_LUMO_Energy_ev	-0.765
PM7_COSMO_Area_square_ang	420.58
PM7_COSMO_Volue_cubic_ang	560.67
PM7_Electron_Affinity_ev	0.765
PM7_Ionization_Energy_ev	8.581
PM7_Energy_Gap_ev	7.816
PM7_Global_Hardness_ev	3.908
PM7_Global_Softness_ev	0.25588536335721596
PM7_Chemical_Potential_ev	-4.673
PM7_Electronigativity_ev	4.673
PM7_Back_Donation_Energy_ev	-0.977
PM7_Electrophilicity_ev	2.7938752558853635
OPENEYE_Name	(2~{S})-2-[[4-[ethyl-[(2-methyl-4-oxo-3~{H}-quinazolin-6-yl)methyl]amino]-3-fluoro-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)CC
Canonical_SMILES	CCN(c1ccc(cc1F)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)[nH]c(n2)C
InChI	1/C24H25FN4O6/c1-3-29(12-14-4-6-18-16(10-14)23(33)27-13(2)26-18)20-8-5-15(11-17(20)25)22(32)28-19(24(34)35)7-9-21(30)31/h4-6,8,10-11,19H,3,7,9,12H2,1-2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/f/h27-28,30,34H
InChI_3D	1S/C24H25FN4O6/c1-3-29(12-14-4-6-18-16(10-14)23(33)27-13(2)26-18)20-8-5-15(11-17(20)25)22(32)28-19(24(34)35)7-9-21(30)31/h4-6,8,10-11,19H,3,7,9,12H2,1-2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t19-/m0/s1
AuxInfo	1/1/N:19,18,23,2,1,3,22,4,21,5,6,20,14,9,8,7,12,10,24,11,16,15,13,17,35,25,26,27,28,31,33,30,29,32,34/E:(30,31)(34,35)/F:19,18,23,2,1,3,22,4,21,5,6,20,14,9,8,7,12,10,24,11,16,15,13,17,35,25,26,27,28,33,31,30,29,34,32/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1d6;s2d5;s3d7;s4;s6d11;s7;;s8;;;s14;;s9;s16;s21;s19;s17s22;s10d14;s13s14;s15s24;s11s20s23;d13;d15;d16;d17;s16;s17;s12;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;s33;s34;/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;-1.7277,-3.0025,0;-.8653,-.5013,0;-8.6565,2.0167,0;-7.792,1.5141,0;-1.7291,-2.0025,0;-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;-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;-2.2277,-3.0033,0;-1.2277,-3.0018,0;-1.7269,-3.5025,0;-.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;-2.2291,-2.0033,0;-1.2291,-2.0018,0;-6.6762,1.4439,0;3.9078,-.2477,0;-6.0644,.0091,0;-9.9504,3.7705,0;-8.6813,-.2823,0;
Duplicates	CHEMBL105384
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105384.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105384.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105384.sdf