CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104871 (5069)

Formula C₂₅H₂₈N₄O₆

MW 480.52

InChIKey MMHJXRXOQUNCTE-YQHZRPMVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 13

Unbranched_Chain 2

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 1.35

logP 3.0051

PSA 152.69

MR 131.565

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.80182

PM7_Total_Energy_ev -5966.89572

PM7_Electronic_Energy_ev -52452.3652

PM7_Dipole_Debye 8.77824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.378

PM7_LUMO_Energy_ev -0.825

PM7_COSMO_Area_square_ang 491.4

PM7_COSMO_Volue_cubic_ang 567.28

PM7_Electron_Affinity_ev 0.825

PM7_Ionization_Energy_ev 8.378

PM7_Energy_Gap_ev 7.553

PM7_Global_Hardness_ev 3.7765

PM7_Global_Softness_ev 0.26479544551833706

PM7_Chemical_Potential_ev -4.6015

PM7_Electronigativity_ev 4.6015

PM7_Back_Donation_Energy_ev -0.944125

PM7_Electrophilicity_ev 2.803363200052959

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

SMILES c1cc(cc(c1C(=O)NC(C(=O)O)CCC(=O)O)C)N(Cc2ccc3c(c2)c(=O)[nH]c(n3)C)CC

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

InChI 1/C25H28N4O6/c1-4-29(13-16-5-8-20-19(12-16)24(33)27-15(3)26-20)17-6-7-18(14(2)11-17)23(32)28-21(25(34)35)9-10-22(30)31/h5-8,11-12,21H,4,9-10,13H2,1-3H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/f/h27-28,30,34H

InChI_3D 1S/C25H28N4O6/c1-4-29(13-16-5-8-20-19(12-16)24(33)27-15(3)26-20)17-6-7-18(14(2)11-17)23(32)28-21(25(34)35)9-10-22(30)31/h5-8,11-12,21H,4,9-10,13H2,1-3H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t21-/m0/s1

AuxInfo 1/1/N:20,18,19,24,2,4,1,3,23,22,6,5,21,10,14,9,12,8,7,11,25,16,15,13,17,26,27,28,29,32,34,31,30,33,35/E:(30,31)(34,35)/F:20,18,19,24,2,4,1,3,23,22,6,5,21,10,14,9,12,8,7,11,25,16,15,13,17,26,27,28,29,34,32,31,30,35,33/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1;s2d5;s6d8;s3d7;s4d6;s7;;s8;;;s10;s14;;s9;s16;s22;s20;s17s23;s11d14;s13s14;s15s25;s12s21s24;d13;d15;d16;d17;s16;s17;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s34;s35;/rC:-.8594,-3.5142,0;0,1.0056,0;.8679,1.5135,0;-.8609,-2.509,0;.8679,-.4977,0;-2.5959,-2.5115,0;1.7371,0,0;-1.7262,-4.0129,0;;-2.5944,-3.5167,0;1.7358,1.0056,0;-1.7291,-2.0025,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7247,-5.0129,0;-.8521,-9.5117,0;.1435,-6.5102,0;-3.459,-4.0192,0;4.3394,1.5082,0;-3.4641,-.0051,0;-.8653,-.5013,0;-.8536,-8.5117,0;-.855,-7.5117,0;-2.5973,-.5038,0;-.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;.0147,-10.0104,0;.6422,-5.6434,0;-1.7174,-10.0129,0;.6448,-7.3755,0;-.4264,-3.7642,0;-.4337,1.2543,0;.8679,2.0135,0;-.4275,-2.2596,0;.8677,-.9977,0;-3.03,-2.2634,0;-3.7102,-3.5869,0;-3.2077,-4.4515,0;-3.8913,-4.2705,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;-3.7135,-.4384,0;-3.2147,.4283,0;-3.8975,.2443,0;-.6147,-.9339,0;-1.1159,-.0686,0;-.3536,-8.5109,0;-1.3536,-8.5124,0;-.355,-7.5109,0;-1.355,-7.5124,0;-2.8467,-.9372,0;-2.348,-.0704,0;-1.3565,-6.5124,0;3.9078,-.2477,0;-.4253,-5.261,0;-1.7167,-10.5129,0;1.1448,-7.3748,0;

Duplicates CHEMBL104871

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104871.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104871.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104871.sdf

Formula	C₂₅H₂₈N₄O₆
MW	480.52
InChIKey	MMHJXRXOQUNCTE-YQHZRPMVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	13
Unbranched_Chain	2
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	1.35
logP	3.0051
PSA	152.69
MR	131.565
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.80182
PM7_Total_Energy_ev	-5966.89572
PM7_Electronic_Energy_ev	-52452.3652
PM7_Dipole_Debye	8.77824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.378
PM7_LUMO_Energy_ev	-0.825
PM7_COSMO_Area_square_ang	491.4
PM7_COSMO_Volue_cubic_ang	567.28
PM7_Electron_Affinity_ev	0.825
PM7_Ionization_Energy_ev	8.378
PM7_Energy_Gap_ev	7.553
PM7_Global_Hardness_ev	3.7765
PM7_Global_Softness_ev	0.26479544551833706
PM7_Chemical_Potential_ev	-4.6015
PM7_Electronigativity_ev	4.6015
PM7_Back_Donation_Energy_ev	-0.944125
PM7_Electrophilicity_ev	2.803363200052959
OPENEYE_Name	(2~{S})-2-[[4-[ethyl-[(2-methyl-4-oxo-3~{H}-quinazolin-6-yl)methyl]amino]-2-methyl-benzoyl]amino]pentanedioic acid
SMILES	c1cc(cc(c1C(=O)NC(C(=O)O)CCC(=O)O)C)N(Cc2ccc3c(c2)c(=O)[nH]c(n3)C)CC
Canonical_SMILES	CCN(c1ccc(c(c1)C)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)[nH]c(n2)C
InChI	1/C25H28N4O6/c1-4-29(13-16-5-8-20-19(12-16)24(33)27-15(3)26-20)17-6-7-18(14(2)11-17)23(32)28-21(25(34)35)9-10-22(30)31/h5-8,11-12,21H,4,9-10,13H2,1-3H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/f/h27-28,30,34H
InChI_3D	1S/C25H28N4O6/c1-4-29(13-16-5-8-20-19(12-16)24(33)27-15(3)26-20)17-6-7-18(14(2)11-17)23(32)28-21(25(34)35)9-10-22(30)31/h5-8,11-12,21H,4,9-10,13H2,1-3H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t21-/m0/s1
AuxInfo	1/1/N:20,18,19,24,2,4,1,3,23,22,6,5,21,10,14,9,12,8,7,11,25,16,15,13,17,26,27,28,29,32,34,31,30,33,35/E:(30,31)(34,35)/F:20,18,19,24,2,4,1,3,23,22,6,5,21,10,14,9,12,8,7,11,25,16,15,13,17,26,27,28,29,34,32,31,30,35,33/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1;s2d5;s6d8;s3d7;s4d6;s7;;s8;;;s10;s14;;s9;s16;s22;s20;s17s23;s11d14;s13s14;s15s25;s12s21s24;d13;d15;d16;d17;s16;s17;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s34;s35;/rC:-.8594,-3.5142,0;0,1.0056,0;.8679,1.5135,0;-.8609,-2.509,0;.8679,-.4977,0;-2.5959,-2.5115,0;1.7371,0,0;-1.7262,-4.0129,0;;-2.5944,-3.5167,0;1.7358,1.0056,0;-1.7291,-2.0025,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7247,-5.0129,0;-.8521,-9.5117,0;.1435,-6.5102,0;-3.459,-4.0192,0;4.3394,1.5082,0;-3.4641,-.0051,0;-.8653,-.5013,0;-.8536,-8.5117,0;-.855,-7.5117,0;-2.5973,-.5038,0;-.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;.0147,-10.0104,0;.6422,-5.6434,0;-1.7174,-10.0129,0;.6448,-7.3755,0;-.4264,-3.7642,0;-.4337,1.2543,0;.8679,2.0135,0;-.4275,-2.2596,0;.8677,-.9977,0;-3.03,-2.2634,0;-3.7102,-3.5869,0;-3.2077,-4.4515,0;-3.8913,-4.2705,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;-3.7135,-.4384,0;-3.2147,.4283,0;-3.8975,.2443,0;-.6147,-.9339,0;-1.1159,-.0686,0;-.3536,-8.5109,0;-1.3536,-8.5124,0;-.355,-7.5109,0;-1.355,-7.5124,0;-2.8467,-.9372,0;-2.348,-.0704,0;-1.3565,-6.5124,0;3.9078,-.2477,0;-.4253,-5.261,0;-1.7167,-10.5129,0;1.1448,-7.3748,0;
Duplicates	CHEMBL104871
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104871.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104871.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104871.sdf