CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104025 (4147)

Formula C₂₄H₂₆N₄O₇

MW 482.49

InChIKey FVKKWABAYMXQSO-RZTWBAKVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.35

logP 1.6691

PSA 172.92

MR 127.76

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.78053

PM7_Total_Energy_ev -6111.71009

PM7_Electronic_Energy_ev -56444.24154

PM7_Dipole_Debye 5.53155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.275

PM7_LUMO_Energy_ev -0.806

PM7_COSMO_Area_square_ang 438.92

PM7_COSMO_Volue_cubic_ang 567.06

PM7_Electron_Affinity_ev 0.806

PM7_Ionization_Energy_ev 8.275

PM7_Energy_Gap_ev 7.469

PM7_Global_Hardness_ev 3.7345

PM7_Global_Softness_ev 0.2677734636497523

PM7_Chemical_Potential_ev -4.5405

PM7_Electronigativity_ev 4.5405

PM7_Back_Donation_Energy_ev -0.933625

PM7_Electrophilicity_ev 2.7602276409157853

OPENEYE_Name (2~{S})-2-[[4-[2-hydroxyethyl-[(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)CCO

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

InChI 1/C24H26N4O7/c1-14-25-19-7-2-15(12-18(19)23(33)26-14)13-28(10-11-29)17-5-3-16(4-6-17)22(32)27-20(24(34)35)8-9-21(30)31/h2-7,12,20,29H,8-11,13H2,1H3,(H,27,32)(H,30,31)(H,34,35)(H,25,26,33)/f/h26-27,30,34H

InChI_3D 1S/C24H26N4O7/c1-14-25-19-7-2-15(12-18(19)23(33)26-14)13-28(10-11-29)17-5-3-16(4-6-17)22(32)27-20(24(34)35)8-9-21(30)31/h2-7,12,20,29H,8-11,13H2,1H3,(H,27,32)(H,30,31)(H,34,35)(H,25,26,33)/t20-/m0/s1

AuxInfo 1/1/N:18,3,1,2,5,6,4,21,20,22,23,7,19,14,10,9,12,8,11,24,16,15,13,17,25,26,27,28,35,31,33,30,29,32,34/E:(3,4)(5,6)(30,31)(34,35)/F:18,3,1,2,5,6,4,21,20,22,23,7,19,14,10,9,12,8,11,24,16,15,13,17,25,26,27,28,35,33,31,30,29,34,32/E:(3,4)(5,6)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d7;s4d8;s5d6;s8;;s9;;;s14;s10;s16;s20;;s22;s17s21;s11d14;s13s14;s15s24;s12s19s22;d13;d15;d16;d17;s16;s17;s23;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;s33;s34;s35;/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;-.8653,-.5013,0;-7.3067,2.3605,0;-6.4399,1.8618,0;-1.7291,-2.0025,0;-1.7277,-3.0025,0;-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;-1.7262,-4.0025,0;-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;-.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;-2.2291,-2.0033,0;-1.2291,-2.0018,0;-1.2277,-3.0018,0;-2.2277,-3.0033,0;-7.3721,1.2444,0;3.9078,-.2477,0;-6.0712,-.0037,0;-8.6083,4.1086,0;-8.6868,-.3066,0;-1.2928,-4.2519,0;

Duplicates CHEMBL104025

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104025.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104025.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104025.sdf

Formula	C₂₄H₂₆N₄O₇
MW	482.49
InChIKey	FVKKWABAYMXQSO-RZTWBAKVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.35
logP	1.6691
PSA	172.92
MR	127.76
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.78053
PM7_Total_Energy_ev	-6111.71009
PM7_Electronic_Energy_ev	-56444.24154
PM7_Dipole_Debye	5.53155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.275
PM7_LUMO_Energy_ev	-0.806
PM7_COSMO_Area_square_ang	438.92
PM7_COSMO_Volue_cubic_ang	567.06
PM7_Electron_Affinity_ev	0.806
PM7_Ionization_Energy_ev	8.275
PM7_Energy_Gap_ev	7.469
PM7_Global_Hardness_ev	3.7345
PM7_Global_Softness_ev	0.2677734636497523
PM7_Chemical_Potential_ev	-4.5405
PM7_Electronigativity_ev	4.5405
PM7_Back_Donation_Energy_ev	-0.933625
PM7_Electrophilicity_ev	2.7602276409157853
OPENEYE_Name	(2~{S})-2-[[4-[2-hydroxyethyl-[(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)CCO
Canonical_SMILES	OCCN(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)[nH]c(n2)C
InChI	1/C24H26N4O7/c1-14-25-19-7-2-15(12-18(19)23(33)26-14)13-28(10-11-29)17-5-3-16(4-6-17)22(32)27-20(24(34)35)8-9-21(30)31/h2-7,12,20,29H,8-11,13H2,1H3,(H,27,32)(H,30,31)(H,34,35)(H,25,26,33)/f/h26-27,30,34H
InChI_3D	1S/C24H26N4O7/c1-14-25-19-7-2-15(12-18(19)23(33)26-14)13-28(10-11-29)17-5-3-16(4-6-17)22(32)27-20(24(34)35)8-9-21(30)31/h2-7,12,20,29H,8-11,13H2,1H3,(H,27,32)(H,30,31)(H,34,35)(H,25,26,33)/t20-/m0/s1
AuxInfo	1/1/N:18,3,1,2,5,6,4,21,20,22,23,7,19,14,10,9,12,8,11,24,16,15,13,17,25,26,27,28,35,31,33,30,29,32,34/E:(3,4)(5,6)(30,31)(34,35)/F:18,3,1,2,5,6,4,21,20,22,23,7,19,14,10,9,12,8,11,24,16,15,13,17,25,26,27,28,35,33,31,30,29,34,32/E:(3,4)(5,6)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d7;s4d8;s5d6;s8;;s9;;;s14;s10;s16;s20;;s22;s17s21;s11d14;s13s14;s15s24;s12s19s22;d13;d15;d16;d17;s16;s17;s23;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;s33;s34;s35;/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;-.8653,-.5013,0;-7.3067,2.3605,0;-6.4399,1.8618,0;-1.7291,-2.0025,0;-1.7277,-3.0025,0;-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;-1.7262,-4.0025,0;-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;-.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;-2.2291,-2.0033,0;-1.2291,-2.0018,0;-1.2277,-3.0018,0;-2.2277,-3.0033,0;-7.3721,1.2444,0;3.9078,-.2477,0;-6.0712,-.0037,0;-8.6083,4.1086,0;-8.6868,-.3066,0;-1.2928,-4.2519,0;
Duplicates	CHEMBL104025
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104025.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104025.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104025.sdf