CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104694 (4882)

Formula C₂₆H₃₀N₄O₇

MW 510.55

InChIKey BTQKCPSKQILXRA-LWTBUMGYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 16

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.89

logP 2.7133

PSA 161.92

MR 137.298

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.08659

PM7_Total_Energy_ev -6411.3416

PM7_Electronic_Energy_ev -58897.41708

PM7_Dipole_Debye 6.34538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.333

PM7_LUMO_Energy_ev -0.786

PM7_COSMO_Area_square_ang 509.18

PM7_COSMO_Volue_cubic_ang 601.26

PM7_Electron_Affinity_ev 0.786

PM7_Ionization_Energy_ev 8.333

PM7_Energy_Gap_ev 7.547

PM7_Global_Hardness_ev 3.7735

PM7_Global_Softness_ev 0.26500596263415926

PM7_Chemical_Potential_ev -4.5595

PM7_Electronigativity_ev 4.5595

PM7_Back_Donation_Energy_ev -0.943375

PM7_Electrophilicity_ev 2.7546098118457665

OPENEYE_Name (2~{S})-2-[[4-[3-methoxypropyl-[(2-methyl-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)C)CCCOC

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

InChI 1/C26H30N4O7/c1-16-27-21-9-4-17(14-20(21)25(34)28-16)15-30(12-3-13-37-2)19-7-5-18(6-8-19)24(33)29-22(26(35)36)10-11-23(31)32/h4-9,14,22H,3,10-13,15H2,1-2H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/f/h28-29,31,35H

InChI_3D 1S/C26H30N4O7/c1-16-27-21-9-4-17(14-20(21)25(34)28-16)15-30(12-3-13-37-2)19-7-5-18(6-8-19)24(33)29-22(26(35)36)10-11-23(31)32/h4-9,14,22H,3,10-13,15H2,1-2H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/t22-/m0/s1

AuxInfo 1/1/N:18,19,23,3,1,2,5,6,4,22,21,24,25,7,20,14,10,9,12,8,11,26,16,15,13,17,27,28,29,30,33,35,32,31,34,36,37/E:(5,6)(7,8)(31,32)(35,36)/F:18,19,23,3,1,2,5,6,4,22,21,24,25,7,20,14,10,9,12,8,11,26,16,15,13,17,27,28,29,30,35,33,32,31,36,34,37/E:(5,6)(7,8)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d7;s4d8;s5d6;s8;;s9;;;s14;;s10;s16;s21;;s23;s23;s17s22;s11d14;s13s14;s15s26;s12s20s24;d13;d15;d16;d17;s16;s17;s19s25;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;s35;s36;/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;4.3394,1.5082,0;-1.7233,-6.0025,0;-.8653,-.5013,0;-7.3067,2.3605,0;-6.4399,1.8618,0;-1.7277,-3.0025,0;-1.7291,-2.0025,0;-1.7262,-4.0025,0;-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;-1.7247,-5.0025,0;-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;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;-2.2233,-6.0033,0;-1.2233,-6.0018,0;-1.7225,-6.5025,0;-.6147,-.9339,0;-1.1159,-.0686,0;-7.5561,1.9272,0;-7.0573,2.7939,0;-6.0066,1.6124,0;-6.1906,2.2952,0;-2.2277,-3.0033,0;-1.2277,-3.0018,0;-2.2291,-2.0033,0;-1.2291,-2.0018,0;-2.2262,-4.0033,0;-1.2262,-4.0018,0;-7.3721,1.2444,0;3.9078,-.2477,0;-6.0712,-.0037,0;-8.6083,4.1086,0;-8.6868,-.3066,0;

Duplicates CHEMBL104694

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104694.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104694.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104694.sdf

Formula	C₂₆H₃₀N₄O₇
MW	510.55
InChIKey	BTQKCPSKQILXRA-LWTBUMGYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	16
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.89
logP	2.7133
PSA	161.92
MR	137.298
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.08659
PM7_Total_Energy_ev	-6411.3416
PM7_Electronic_Energy_ev	-58897.41708
PM7_Dipole_Debye	6.34538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.333
PM7_LUMO_Energy_ev	-0.786
PM7_COSMO_Area_square_ang	509.18
PM7_COSMO_Volue_cubic_ang	601.26
PM7_Electron_Affinity_ev	0.786
PM7_Ionization_Energy_ev	8.333
PM7_Energy_Gap_ev	7.547
PM7_Global_Hardness_ev	3.7735
PM7_Global_Softness_ev	0.26500596263415926
PM7_Chemical_Potential_ev	-4.5595
PM7_Electronigativity_ev	4.5595
PM7_Back_Donation_Energy_ev	-0.943375
PM7_Electrophilicity_ev	2.7546098118457665
OPENEYE_Name	(2~{S})-2-[[4-[3-methoxypropyl-[(2-methyl-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)C)CCCOC
Canonical_SMILES	COCCCN(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)[nH]c(n2)C
InChI	1/C26H30N4O7/c1-16-27-21-9-4-17(14-20(21)25(34)28-16)15-30(12-3-13-37-2)19-7-5-18(6-8-19)24(33)29-22(26(35)36)10-11-23(31)32/h4-9,14,22H,3,10-13,15H2,1-2H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/f/h28-29,31,35H
InChI_3D	1S/C26H30N4O7/c1-16-27-21-9-4-17(14-20(21)25(34)28-16)15-30(12-3-13-37-2)19-7-5-18(6-8-19)24(33)29-22(26(35)36)10-11-23(31)32/h4-9,14,22H,3,10-13,15H2,1-2H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/t22-/m0/s1
AuxInfo	1/1/N:18,19,23,3,1,2,5,6,4,22,21,24,25,7,20,14,10,9,12,8,11,26,16,15,13,17,27,28,29,30,33,35,32,31,34,36,37/E:(5,6)(7,8)(31,32)(35,36)/F:18,19,23,3,1,2,5,6,4,22,21,24,25,7,20,14,10,9,12,8,11,26,16,15,13,17,27,28,29,30,35,33,32,31,36,34,37/E:(5,6)(7,8)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d7;s4d8;s5d6;s8;;s9;;;s14;;s10;s16;s21;;s23;s23;s17s22;s11d14;s13s14;s15s26;s12s20s24;d13;d15;d16;d17;s16;s17;s19s25;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;s35;s36;/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;4.3394,1.5082,0;-1.7233,-6.0025,0;-.8653,-.5013,0;-7.3067,2.3605,0;-6.4399,1.8618,0;-1.7277,-3.0025,0;-1.7291,-2.0025,0;-1.7262,-4.0025,0;-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;-1.7247,-5.0025,0;-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;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;-2.2233,-6.0033,0;-1.2233,-6.0018,0;-1.7225,-6.5025,0;-.6147,-.9339,0;-1.1159,-.0686,0;-7.5561,1.9272,0;-7.0573,2.7939,0;-6.0066,1.6124,0;-6.1906,2.2952,0;-2.2277,-3.0033,0;-1.2277,-3.0018,0;-2.2291,-2.0033,0;-1.2291,-2.0018,0;-2.2262,-4.0033,0;-1.2262,-4.0018,0;-7.3721,1.2444,0;3.9078,-.2477,0;-6.0712,-.0037,0;-8.6083,4.1086,0;-8.6868,-.3066,0;
Duplicates	CHEMBL104694
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104694.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104694.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104694.sdf