CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105435 (5641)

Formula C₂₅H₂₈N₄O₇

MW 496.52

InChIKey APPDUCKVIFCUFC-YQHZRPMVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.91

logP 2.7053

PSA 161.92

MR 133.091

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.90212

PM7_Total_Energy_ev -6261.43112

PM7_Electronic_Energy_ev -60959.51058

PM7_Dipole_Debye 8.42454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.354

PM7_LUMO_Energy_ev -0.961

PM7_COSMO_Area_square_ang 437.8

PM7_COSMO_Volue_cubic_ang 583.98

PM7_Electron_Affinity_ev 0.961

PM7_Ionization_Energy_ev 8.354

PM7_Energy_Gap_ev 7.393

PM7_Global_Hardness_ev 3.6965

PM7_Global_Softness_ev 0.27052617340727714

PM7_Chemical_Potential_ev -4.6575

PM7_Electronigativity_ev 4.6575

PM7_Back_Donation_Energy_ev -0.924125

PM7_Electrophilicity_ev 2.934168301095631

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

SMILES c1cc(cc(c1C(=O)NC(C(=O)O)CCC(=O)O)OC)N(Cc2ccc3c(c2)c(=O)[nH]c(n3)C)CC

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

InChI 1/C25H28N4O7/c1-4-29(13-15-5-8-19-18(11-15)24(33)27-14(2)26-19)16-6-7-17(21(12-16)36-3)23(32)28-20(25(34)35)9-10-22(30)31/h5-8,11-12,20H,4,9-10,13H2,1-3H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/f/h27-28,30,34H

InChI_3D 1S/C25H28N4O7/c1-4-29(13-15-5-8-19-18(11-15)24(33)27-14(2)26-19)16-6-7-17(21(12-16)36-3)23(32)28-20(25(34)35)9-10-22(30)31/h5-8,11-12,20H,4,9-10,13H2,1-3H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t20-/m0/s1

AuxInfo 1/1/N:19,18,20,24,2,4,1,3,23,22,5,6,21,14,9,11,8,7,10,25,12,16,15,13,17,26,27,28,29,32,34,31,30,33,35,36/E:(30,31)(34,35)/F:19,18,20,24,2,4,1,3,23,22,5,6,21,14,9,11,8,7,10,25,12,16,15,13,17,26,27,28,29,34,32,31,30,35,33,36/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1;s2d5;s3d7;s4d6;s6d8;s7;;s8;;;s14;;;s9;s16;s22;s19;s17s23;s10d14;s13s14;s15s25;s11s21s24;d13;d15;d16;d17;s16;s17;s12s20;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s34;s35;/rC:-4.3323,-.5089,0;0,1.0056,0;.8679,1.5135,0;-3.4634,-1.0038,0;.8679,-.4977,0;-2.6003,.5014,0;1.7371,0,0;-4.3353,.4963,0;;1.7358,1.0056,0;-2.5973,-.5038,0;-3.4692,1.0066,0;2.6038,-.4989,0;3.4735,1.0079,0;-5.8559,1.3624,0;-10.1948,2.837,0;-8.0828,.4833,0;4.3394,1.5082,0;-1.7277,-3.0025,0;-4.3396,2.504,0;-.8653,-.5013,0;-9.3258,2.3421,0;-8.4569,1.8472,0;-1.7291,-2.0025,0;-7.5879,1.3523,0;2.6012,1.5123,0;3.4748,.0023,0;-6.719,.8574,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-5.8618,2.3624,0;-10.2006,3.837,0;-9.0828,.4775,0;-11.0578,2.3319,0;-7.5778,-.3797,0;-3.4722,2.0066,0;-4.7643,-.7607,0;-.4337,1.2543,0;.8679,2.0135,0;-3.4619,-1.5038,0;.8677,-.9977,0;-2.1673,.7514,0;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;-4.5884,2.0703,0;-4.0909,2.9378,0;-4.7734,2.7528,0;-.6147,-.9339,0;-1.1159,-.0686,0;-9.0784,2.7766,0;-9.5733,1.9076,0;-8.2094,2.2817,0;-8.7043,1.4127,0;-2.2291,-2.0033,0;-1.2291,-2.0018,0;-7.3405,1.7867,0;3.9078,-.2477,0;-6.7161,.3574,0;-11.4923,2.5794,0;-7.8252,-.8142,0;

Duplicates CHEMBL105435

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105435.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105435.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105435.sdf

Formula	C₂₅H₂₈N₄O₇
MW	496.52
InChIKey	APPDUCKVIFCUFC-YQHZRPMVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.91
logP	2.7053
PSA	161.92
MR	133.091
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.90212
PM7_Total_Energy_ev	-6261.43112
PM7_Electronic_Energy_ev	-60959.51058
PM7_Dipole_Debye	8.42454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.354
PM7_LUMO_Energy_ev	-0.961
PM7_COSMO_Area_square_ang	437.8
PM7_COSMO_Volue_cubic_ang	583.98
PM7_Electron_Affinity_ev	0.961
PM7_Ionization_Energy_ev	8.354
PM7_Energy_Gap_ev	7.393
PM7_Global_Hardness_ev	3.6965
PM7_Global_Softness_ev	0.27052617340727714
PM7_Chemical_Potential_ev	-4.6575
PM7_Electronigativity_ev	4.6575
PM7_Back_Donation_Energy_ev	-0.924125
PM7_Electrophilicity_ev	2.934168301095631
OPENEYE_Name	(2~{S})-2-[[4-[ethyl-[(2-methyl-4-oxo-3~{H}-quinazolin-6-yl)methyl]amino]-2-methoxy-benzoyl]amino]pentanedioic acid
SMILES	c1cc(cc(c1C(=O)NC(C(=O)O)CCC(=O)O)OC)N(Cc2ccc3c(c2)c(=O)[nH]c(n3)C)CC
Canonical_SMILES	CCN(c1ccc(c(c1)OC)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)[nH]c(n2)C
InChI	1/C25H28N4O7/c1-4-29(13-15-5-8-19-18(11-15)24(33)27-14(2)26-19)16-6-7-17(21(12-16)36-3)23(32)28-20(25(34)35)9-10-22(30)31/h5-8,11-12,20H,4,9-10,13H2,1-3H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/f/h27-28,30,34H
InChI_3D	1S/C25H28N4O7/c1-4-29(13-15-5-8-19-18(11-15)24(33)27-14(2)26-19)16-6-7-17(21(12-16)36-3)23(32)28-20(25(34)35)9-10-22(30)31/h5-8,11-12,20H,4,9-10,13H2,1-3H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t20-/m0/s1
AuxInfo	1/1/N:19,18,20,24,2,4,1,3,23,22,5,6,21,14,9,11,8,7,10,25,12,16,15,13,17,26,27,28,29,32,34,31,30,33,35,36/E:(30,31)(34,35)/F:19,18,20,24,2,4,1,3,23,22,5,6,21,14,9,11,8,7,10,25,12,16,15,13,17,26,27,28,29,34,32,31,30,35,33,36/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1;s2d5;s3d7;s4d6;s6d8;s7;;s8;;;s14;;;s9;s16;s22;s19;s17s23;s10d14;s13s14;s15s25;s11s21s24;d13;d15;d16;d17;s16;s17;s12s20;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s34;s35;/rC:-4.3323,-.5089,0;0,1.0056,0;.8679,1.5135,0;-3.4634,-1.0038,0;.8679,-.4977,0;-2.6003,.5014,0;1.7371,0,0;-4.3353,.4963,0;;1.7358,1.0056,0;-2.5973,-.5038,0;-3.4692,1.0066,0;2.6038,-.4989,0;3.4735,1.0079,0;-5.8559,1.3624,0;-10.1948,2.837,0;-8.0828,.4833,0;4.3394,1.5082,0;-1.7277,-3.0025,0;-4.3396,2.504,0;-.8653,-.5013,0;-9.3258,2.3421,0;-8.4569,1.8472,0;-1.7291,-2.0025,0;-7.5879,1.3523,0;2.6012,1.5123,0;3.4748,.0023,0;-6.719,.8574,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-5.8618,2.3624,0;-10.2006,3.837,0;-9.0828,.4775,0;-11.0578,2.3319,0;-7.5778,-.3797,0;-3.4722,2.0066,0;-4.7643,-.7607,0;-.4337,1.2543,0;.8679,2.0135,0;-3.4619,-1.5038,0;.8677,-.9977,0;-2.1673,.7514,0;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;-4.5884,2.0703,0;-4.0909,2.9378,0;-4.7734,2.7528,0;-.6147,-.9339,0;-1.1159,-.0686,0;-9.0784,2.7766,0;-9.5733,1.9076,0;-8.2094,2.2817,0;-8.7043,1.4127,0;-2.2291,-2.0033,0;-1.2291,-2.0018,0;-7.3405,1.7867,0;3.9078,-.2477,0;-6.7161,.3574,0;-11.4923,2.5794,0;-7.8252,-.8142,0;
Duplicates	CHEMBL105435
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105435.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105435.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105435.sdf