CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104483 (4662)

Formula C₂₄H₂₆N₄O₇

MW 482.49

InChIKey LAESGVNRTUJYLC-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 2

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 -0.07

logP 1.8806

PSA 172.92

MR 127.76

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.80572

PM7_Total_Energy_ev -6111.82594

PM7_Electronic_Energy_ev -56691.81535

PM7_Dipole_Debye 7.73174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.372

PM7_LUMO_Energy_ev -1.065

PM7_COSMO_Area_square_ang 437.58

PM7_COSMO_Volue_cubic_ang 565.62

PM7_Electron_Affinity_ev 1.065

PM7_Ionization_Energy_ev 8.372

PM7_Energy_Gap_ev 7.307

PM7_Global_Hardness_ev 3.6535

PM7_Global_Softness_ev 0.2737101409607226

PM7_Chemical_Potential_ev -4.7185

PM7_Electronigativity_ev 4.7185

PM7_Back_Donation_Energy_ev -0.913375

PM7_Electrophilicity_ev 3.046974442315588

OPENEYE_Name (2~{S})-2-[[4-[ethyl-[[2-(hydroxymethyl)-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)CO)CC

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

InChI 1/C24H26N4O7/c1-2-28(12-14-3-8-18-17(11-14)23(33)27-20(13-29)25-18)16-6-4-15(5-7-16)22(32)26-19(24(34)35)9-10-21(30)31/h3-8,11,19,29H,2,9-10,12-13H2,1H3,(H,26,32)(H,30,31)(H,34,35)(H,25,27,33)/f/h26-27,30,34H

InChI_3D 1S/C24H26N4O7/c1-2-28(12-14-3-8-18-17(11-14)23(33)27-20(13-29)25-18)16-6-4-15(5-7-16)22(32)26-19(24(34)35)9-10-21(30)31/h3-8,11,19,29H,2,9-10,12-13H2,1H3,(H,26,32)(H,30,31)(H,34,35)(H,25,27,33)/t19-/m0/s1

AuxInfo 1/1/N:18,23,3,1,2,5,6,4,22,21,7,19,20,10,9,12,8,11,24,14,16,15,13,17,25,27,26,28,35,31,33,30,29,32,34/E:(4,5)(6,7)(30,31)(34,35)/F:18,23,3,1,2,5,6,4,22,21,7,19,20,10,9,12,8,11,24,14,16,15,13,17,25,27,26,28,35,33,31,30,29,34,32/E:(4,5)(6,7)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d7;s4d8;s5d6;s8;;s9;;;;s10;s14;s16;s21;s18;s17s22;s11d14;s13s14;s15s24;s12s19s23;d13;d15;d16;d17;s16;s17;s20;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;-1.7277,-3.0025,0;-.8653,-.5013,0;4.3394,1.5082,0;-7.3067,2.3605,0;-6.4399,1.8618,0;-1.7291,-2.0025,0;-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;5.2052,2.0084,0;-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;-2.2277,-3.0033,0;-1.2277,-3.0018,0;-1.7269,-3.5025,0;-.6147,-.9339,0;-1.1159,-.0686,0;4.0892,1.9411,0;4.5895,1.0752,0;-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;-7.3721,1.2444,0;3.9078,-.2477,0;-6.0712,-.0037,0;-8.6083,4.1086,0;-8.6868,-.3066,0;5.2051,2.5084,0;

Duplicates CHEMBL104483

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104483.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104483.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104483.sdf

Formula	C₂₄H₂₆N₄O₇
MW	482.49
InChIKey	LAESGVNRTUJYLC-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	2
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	-0.07
logP	1.8806
PSA	172.92
MR	127.76
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.80572
PM7_Total_Energy_ev	-6111.82594
PM7_Electronic_Energy_ev	-56691.81535
PM7_Dipole_Debye	7.73174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.372
PM7_LUMO_Energy_ev	-1.065
PM7_COSMO_Area_square_ang	437.58
PM7_COSMO_Volue_cubic_ang	565.62
PM7_Electron_Affinity_ev	1.065
PM7_Ionization_Energy_ev	8.372
PM7_Energy_Gap_ev	7.307
PM7_Global_Hardness_ev	3.6535
PM7_Global_Softness_ev	0.2737101409607226
PM7_Chemical_Potential_ev	-4.7185
PM7_Electronigativity_ev	4.7185
PM7_Back_Donation_Energy_ev	-0.913375
PM7_Electrophilicity_ev	3.046974442315588
OPENEYE_Name	(2~{S})-2-[[4-[ethyl-[[2-(hydroxymethyl)-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)CO)CC
Canonical_SMILES	CCN(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)[nH]c(n2)CO
InChI	1/C24H26N4O7/c1-2-28(12-14-3-8-18-17(11-14)23(33)27-20(13-29)25-18)16-6-4-15(5-7-16)22(32)26-19(24(34)35)9-10-21(30)31/h3-8,11,19,29H,2,9-10,12-13H2,1H3,(H,26,32)(H,30,31)(H,34,35)(H,25,27,33)/f/h26-27,30,34H
InChI_3D	1S/C24H26N4O7/c1-2-28(12-14-3-8-18-17(11-14)23(33)27-20(13-29)25-18)16-6-4-15(5-7-16)22(32)26-19(24(34)35)9-10-21(30)31/h3-8,11,19,29H,2,9-10,12-13H2,1H3,(H,26,32)(H,30,31)(H,34,35)(H,25,27,33)/t19-/m0/s1
AuxInfo	1/1/N:18,23,3,1,2,5,6,4,22,21,7,19,20,10,9,12,8,11,24,14,16,15,13,17,25,27,26,28,35,31,33,30,29,32,34/E:(4,5)(6,7)(30,31)(34,35)/F:18,23,3,1,2,5,6,4,22,21,7,19,20,10,9,12,8,11,24,14,16,15,13,17,25,27,26,28,35,33,31,30,29,34,32/E:(4,5)(6,7)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d7;s4d8;s5d6;s8;;s9;;;;s10;s14;s16;s21;s18;s17s22;s11d14;s13s14;s15s24;s12s19s23;d13;d15;d16;d17;s16;s17;s20;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;-1.7277,-3.0025,0;-.8653,-.5013,0;4.3394,1.5082,0;-7.3067,2.3605,0;-6.4399,1.8618,0;-1.7291,-2.0025,0;-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;5.2052,2.0084,0;-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;-2.2277,-3.0033,0;-1.2277,-3.0018,0;-1.7269,-3.5025,0;-.6147,-.9339,0;-1.1159,-.0686,0;4.0892,1.9411,0;4.5895,1.0752,0;-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;-7.3721,1.2444,0;3.9078,-.2477,0;-6.0712,-.0037,0;-8.6083,4.1086,0;-8.6868,-.3066,0;5.2051,2.5084,0;
Duplicates	CHEMBL104483
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104483.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104483.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104483.sdf