CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104104 (4243)

Formula C₂₅H₂₆N₄O₇

MW 494.5

InChIKey DGXVTJUIIXAVRK-BTFJJOBPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.34

logP 2.2658

PSA 169.76

MR 131.606

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.73002

PM7_Total_Energy_ev -6234.68425

PM7_Electronic_Energy_ev -59495.60341

PM7_Dipole_Debye 3.95743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.558

PM7_LUMO_Energy_ev -0.849

PM7_COSMO_Area_square_ang 434.7

PM7_COSMO_Volue_cubic_ang 584.7

PM7_Electron_Affinity_ev 0.849

PM7_Ionization_Energy_ev 8.558

PM7_Energy_Gap_ev 7.709

PM7_Global_Hardness_ev 3.8545

PM7_Global_Softness_ev 0.2594370216629913

PM7_Chemical_Potential_ev -4.7035

PM7_Electronigativity_ev 4.7035

PM7_Back_Donation_Energy_ev -0.963625

PM7_Electrophilicity_ev 2.8697512323258527

OPENEYE_Name (2~{S})-2-[[4-[acetonyl-[(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)CC(=O)C

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

InChI 1/C25H26N4O7/c1-14(30)12-29(13-16-3-8-20-19(11-16)24(34)27-15(2)26-20)18-6-4-17(5-7-18)23(33)28-21(25(35)36)9-10-22(31)32/h3-8,11,21H,9-10,12-13H2,1-2H3,(H,28,33)(H,31,32)(H,35,36)(H,26,27,34)/f/h27-28,31,35H

InChI_3D 1S/C25H26N4O7/c1-14(30)12-29(13-16-3-8-20-19(11-16)24(34)27-15(2)26-20)18-6-4-17(5-7-18)23(33)28-21(25(35)36)9-10-22(31)32/h3-8,11,21H,9-10,12-13H2,1-2H3,(H,28,33)(H,31,32)(H,35,36)(H,26,27,34)/t21-/m0/s1

AuxInfo 1/1/N:20,19,3,1,2,5,6,4,24,23,7,22,21,16,14,10,9,12,8,11,25,17,15,13,18,26,27,28,29,32,33,35,31,30,34,36/E:(4,5)(6,7)(31,32)(35,36)/F:20,19,3,1,2,5,6,4,24,23,7,22,21,16,14,10,9,12,8,11,25,17,15,13,18,26,27,28,29,32,35,33,31,30,36,34/E:(4,5)(6,7)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d7;s4d8;s5d6;s8;;s9;;;;s14;s16;s10;s16;s17;s23;s18s24;s11d14;s13s14;s15s25;s12s21s22;d13;d15;d16;d17;d18;s17;s18;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;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;-1.7277,-3.0025,0;-8.1735,2.8593,0;-7.4374,.1283,0;4.3394,1.5082,0;-2.5929,-3.5038,0;-.8653,-.5013,0;-1.7291,-2.0025,0;-7.3067,2.3605,0;-6.4399,1.8618,0;-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;-.8609,-3.5013,0;-9.0387,2.358,0;-6.9361,-.737,0;-8.1749,3.8593,0;-8.4374,.1268,0;-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;-2.3423,-3.9364,0;-2.8436,-3.0712,0;-3.0256,-3.7544,0;-1.1159,-.0686,0;-.6147,-.9339,0;-2.2291,-2.0033,0;-1.2291,-2.0018,0;-7.5561,1.9272,0;-7.0573,2.7939,0;-6.1906,2.2952,0;-6.0066,1.6124,0;-7.3721,1.2444,0;3.9078,-.2477,0;-6.0712,-.0037,0;-8.6083,4.1086,0;-8.6868,-.3066,0;

Duplicates CHEMBL104104

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104104.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104104.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104104.sdf

Formula	C₂₅H₂₆N₄O₇
MW	494.5
InChIKey	DGXVTJUIIXAVRK-BTFJJOBPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.34
logP	2.2658
PSA	169.76
MR	131.606
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.73002
PM7_Total_Energy_ev	-6234.68425
PM7_Electronic_Energy_ev	-59495.60341
PM7_Dipole_Debye	3.95743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.558
PM7_LUMO_Energy_ev	-0.849
PM7_COSMO_Area_square_ang	434.7
PM7_COSMO_Volue_cubic_ang	584.7
PM7_Electron_Affinity_ev	0.849
PM7_Ionization_Energy_ev	8.558
PM7_Energy_Gap_ev	7.709
PM7_Global_Hardness_ev	3.8545
PM7_Global_Softness_ev	0.2594370216629913
PM7_Chemical_Potential_ev	-4.7035
PM7_Electronigativity_ev	4.7035
PM7_Back_Donation_Energy_ev	-0.963625
PM7_Electrophilicity_ev	2.8697512323258527
OPENEYE_Name	(2~{S})-2-[[4-[acetonyl-[(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)CC(=O)C
Canonical_SMILES	CC(=O)CN(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)[nH]c(n2)C
InChI	1/C25H26N4O7/c1-14(30)12-29(13-16-3-8-20-19(11-16)24(34)27-15(2)26-20)18-6-4-17(5-7-18)23(33)28-21(25(35)36)9-10-22(31)32/h3-8,11,21H,9-10,12-13H2,1-2H3,(H,28,33)(H,31,32)(H,35,36)(H,26,27,34)/f/h27-28,31,35H
InChI_3D	1S/C25H26N4O7/c1-14(30)12-29(13-16-3-8-20-19(11-16)24(34)27-15(2)26-20)18-6-4-17(5-7-18)23(33)28-21(25(35)36)9-10-22(31)32/h3-8,11,21H,9-10,12-13H2,1-2H3,(H,28,33)(H,31,32)(H,35,36)(H,26,27,34)/t21-/m0/s1
AuxInfo	1/1/N:20,19,3,1,2,5,6,4,24,23,7,22,21,16,14,10,9,12,8,11,25,17,15,13,18,26,27,28,29,32,33,35,31,30,34,36/E:(4,5)(6,7)(31,32)(35,36)/F:20,19,3,1,2,5,6,4,24,23,7,22,21,16,14,10,9,12,8,11,25,17,15,13,18,26,27,28,29,32,35,33,31,30,36,34/E:(4,5)(6,7)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d7;s4d8;s5d6;s8;;s9;;;;s14;s16;s10;s16;s17;s23;s18s24;s11d14;s13s14;s15s25;s12s21s22;d13;d15;d16;d17;d18;s17;s18;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;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;-1.7277,-3.0025,0;-8.1735,2.8593,0;-7.4374,.1283,0;4.3394,1.5082,0;-2.5929,-3.5038,0;-.8653,-.5013,0;-1.7291,-2.0025,0;-7.3067,2.3605,0;-6.4399,1.8618,0;-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;-.8609,-3.5013,0;-9.0387,2.358,0;-6.9361,-.737,0;-8.1749,3.8593,0;-8.4374,.1268,0;-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;-2.3423,-3.9364,0;-2.8436,-3.0712,0;-3.0256,-3.7544,0;-1.1159,-.0686,0;-.6147,-.9339,0;-2.2291,-2.0033,0;-1.2291,-2.0018,0;-7.5561,1.9272,0;-7.0573,2.7939,0;-6.1906,2.2952,0;-6.0066,1.6124,0;-7.3721,1.2444,0;3.9078,-.2477,0;-6.0712,-.0037,0;-8.6083,4.1086,0;-8.6868,-.3066,0;
Duplicates	CHEMBL104104
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104104.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104104.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104104.sdf