CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103059 (3165)

Formula C₂₄H₂₂N₄O₆

MW 462.46

InChIKey AOGOUTMDEVCZHA-CJPCPUDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 14

Unbranched_Chain 3

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 0.5

logP 2.0016

PSA 152.69

MR 124.602

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.00305

PM7_Total_Energy_ev -5760.58802

PM7_Electronic_Energy_ev -49010.85678

PM7_Dipole_Debye 4.77987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.494

PM7_LUMO_Energy_ev -0.922

PM7_COSMO_Area_square_ang 454.37

PM7_COSMO_Volue_cubic_ang 540.15

PM7_Electron_Affinity_ev 0.922

PM7_Ionization_Energy_ev 8.494

PM7_Energy_Gap_ev 7.572

PM7_Global_Hardness_ev 3.786

PM7_Global_Softness_ev 0.26413100898045433

PM7_Chemical_Potential_ev -4.708

PM7_Electronigativity_ev 4.708

PM7_Back_Donation_Energy_ev -0.9465

PM7_Electrophilicity_ev 2.9272667723190704

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

SMILES C#CCN(c1ccc(cc1)C(=O)NC(C(=O)O)CCC(=O)O)Cc2ccc3c(c2)c(=O)[nH]cn3

Canonical_SMILES C#CCN(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)[nH]cn2

InChI 1/C24H22N4O6/c1-2-11-28(13-15-3-8-19-18(12-15)23(32)26-14-25-19)17-6-4-16(5-7-17)22(31)27-20(24(33)34)9-10-21(29)30/h1,3-8,12,14,20H,9-11,13H2,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)/f/h26-27,29,33H

InChI_3D 1S/C24H22N4O6/c1-2-11-28(13-15-3-8-19-18(12-15)23(32)26-14-25-19)17-6-4-16(5-7-17)22(31)27-20(24(33)34)9-10-21(29)30/h1,3-8,12,14,20H,9-11,13H2,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)/t20-/m0/s1

AuxInfo 1/1/N:1,2,5,3,4,7,8,6,23,22,20,9,21,15,12,11,14,10,13,24,18,17,16,19,25,26,27,28,31,33,30,29,32,34/E:(4,5)(6,7)(29,30)(33,34)/F:1,2,5,3,4,7,8,6,23,22,20,9,21,15,12,11,14,10,13,24,18,17,16,19,25,26,27,28,33,31,30,29,34,32/E:(4,5)(6,7)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d5;d3;s4;;s9;s3d4;s5d9;s6d10;s7d8;;s10;s11;;;s2;s12;s18;s22;s19s23;s13d15;s15s16;s17s24;s14s20s21;d16;d17;d18;d19;s18;s19;s1;s3;s4;s5;s6;s7;s8;s9;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;s33;s34;/rC:-4.3309,.4937,0;-3.4641,-.0051,0;-2.5944,-3.5167,0;-.8594,-3.5142,0;0,1.0056,0;.8679,1.5135,0;-2.5959,-2.5115,0;-.8609,-2.509,0;.8679,-.4977,0;1.7371,0,0;-1.7262,-4.0129,0;;1.7358,1.0056,0;-1.7291,-2.0025,0;3.4735,1.0079,0;2.6038,-.4989,0;-1.7247,-5.0129,0;-1.8536,-8.5131,0;.1435,-6.5102,0;-2.5973,-.5038,0;-.8653,-.5013,0;-1.855,-7.5131,0;-1.8565,-6.5131,0;-.8565,-6.5117,0;2.6012,1.5123,0;3.4748,.0023,0;-.858,-5.5117,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-2.59,-5.5142,0;-.9868,-9.0119,0;.6422,-5.6434,0;-2.7189,-9.0144,0;.6448,-7.3755,0;-4.7642,.743,0;-3.0267,-3.768,0;-.4264,-3.7642,0;-.4337,1.2543,0;.8679,2.0135,0;-3.03,-2.2634,0;-.4275,-2.2596,0;.8677,-.9977,0;3.9064,1.258,0;-2.348,-.0704,0;-2.8467,-.9372,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.355,-7.5124,0;-2.355,-7.5139,0;-1.8572,-6.0131,0;-2.3565,-6.5139,0;-.8558,-7.0117,0;3.9078,-.2477,0;-.4253,-5.261,0;-2.7181,-9.5144,0;1.1448,-7.3748,0;

Duplicates CHEMBL103059

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103059.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103059.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103059.sdf

Formula	C₂₄H₂₂N₄O₆
MW	462.46
InChIKey	AOGOUTMDEVCZHA-CJPCPUDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	14
Unbranched_Chain	3
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	0.5
logP	2.0016
PSA	152.69
MR	124.602
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.00305
PM7_Total_Energy_ev	-5760.58802
PM7_Electronic_Energy_ev	-49010.85678
PM7_Dipole_Debye	4.77987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.494
PM7_LUMO_Energy_ev	-0.922
PM7_COSMO_Area_square_ang	454.37
PM7_COSMO_Volue_cubic_ang	540.15
PM7_Electron_Affinity_ev	0.922
PM7_Ionization_Energy_ev	8.494
PM7_Energy_Gap_ev	7.572
PM7_Global_Hardness_ev	3.786
PM7_Global_Softness_ev	0.26413100898045433
PM7_Chemical_Potential_ev	-4.708
PM7_Electronigativity_ev	4.708
PM7_Back_Donation_Energy_ev	-0.9465
PM7_Electrophilicity_ev	2.9272667723190704
OPENEYE_Name	(2~{S})-2-[[4-[(4-oxo-3~{H}-quinazolin-6-yl)methyl-prop-2-ynyl-amino]benzoyl]amino]pentanedioic acid
SMILES	C#CCN(c1ccc(cc1)C(=O)NC(C(=O)O)CCC(=O)O)Cc2ccc3c(c2)c(=O)[nH]cn3
Canonical_SMILES	C#CCN(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)[nH]cn2
InChI	1/C24H22N4O6/c1-2-11-28(13-15-3-8-19-18(12-15)23(32)26-14-25-19)17-6-4-16(5-7-17)22(31)27-20(24(33)34)9-10-21(29)30/h1,3-8,12,14,20H,9-11,13H2,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)/f/h26-27,29,33H
InChI_3D	1S/C24H22N4O6/c1-2-11-28(13-15-3-8-19-18(12-15)23(32)26-14-25-19)17-6-4-16(5-7-17)22(31)27-20(24(33)34)9-10-21(29)30/h1,3-8,12,14,20H,9-11,13H2,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)/t20-/m0/s1
AuxInfo	1/1/N:1,2,5,3,4,7,8,6,23,22,20,9,21,15,12,11,14,10,13,24,18,17,16,19,25,26,27,28,31,33,30,29,32,34/E:(4,5)(6,7)(29,30)(33,34)/F:1,2,5,3,4,7,8,6,23,22,20,9,21,15,12,11,14,10,13,24,18,17,16,19,25,26,27,28,33,31,30,29,34,32/E:(4,5)(6,7)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d5;d3;s4;;s9;s3d4;s5d9;s6d10;s7d8;;s10;s11;;;s2;s12;s18;s22;s19s23;s13d15;s15s16;s17s24;s14s20s21;d16;d17;d18;d19;s18;s19;s1;s3;s4;s5;s6;s7;s8;s9;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;s33;s34;/rC:-4.3309,.4937,0;-3.4641,-.0051,0;-2.5944,-3.5167,0;-.8594,-3.5142,0;0,1.0056,0;.8679,1.5135,0;-2.5959,-2.5115,0;-.8609,-2.509,0;.8679,-.4977,0;1.7371,0,0;-1.7262,-4.0129,0;;1.7358,1.0056,0;-1.7291,-2.0025,0;3.4735,1.0079,0;2.6038,-.4989,0;-1.7247,-5.0129,0;-1.8536,-8.5131,0;.1435,-6.5102,0;-2.5973,-.5038,0;-.8653,-.5013,0;-1.855,-7.5131,0;-1.8565,-6.5131,0;-.8565,-6.5117,0;2.6012,1.5123,0;3.4748,.0023,0;-.858,-5.5117,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-2.59,-5.5142,0;-.9868,-9.0119,0;.6422,-5.6434,0;-2.7189,-9.0144,0;.6448,-7.3755,0;-4.7642,.743,0;-3.0267,-3.768,0;-.4264,-3.7642,0;-.4337,1.2543,0;.8679,2.0135,0;-3.03,-2.2634,0;-.4275,-2.2596,0;.8677,-.9977,0;3.9064,1.258,0;-2.348,-.0704,0;-2.8467,-.9372,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.355,-7.5124,0;-2.355,-7.5139,0;-1.8572,-6.0131,0;-2.3565,-6.5139,0;-.8558,-7.0117,0;3.9078,-.2477,0;-.4253,-5.261,0;-2.7181,-9.5144,0;1.1448,-7.3748,0;
Duplicates	CHEMBL103059
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103059.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103059.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103059.sdf