CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112095_s0_p0 (13231)

Formula C₂₁H₂₄N₄O₂

MW 364.45

InChIKey FZTNNQMGBAILQG-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.63

logP 2.3339

PSA 59.38

MR 120.614

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.29613

PM7_Total_Energy_ev -4238.02287

PM7_Electronic_Energy_ev -37340.88604

PM7_Dipole_Debye 2.47219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.314

PM7_LUMO_Energy_ev -0.274

PM7_COSMO_Area_square_ang 364.28

PM7_COSMO_Volue_cubic_ang 444.24

PM7_Electron_Affinity_ev 0.274

PM7_Ionization_Energy_ev 8.314

PM7_Energy_Gap_ev 8.04

PM7_Global_Hardness_ev 4.02

PM7_Global_Softness_ev 0.24875621890547264

PM7_Chemical_Potential_ev -4.294

PM7_Electronigativity_ev 4.294

PM7_Back_Donation_Energy_ev -1.005

PM7_Electrophilicity_ev 2.293337810945274

OPENEYE_Name 2-[(4~{S})-2-(4-methylpiperazin-1-yl)-3-phenyl-4~{H}-quinazolin-4-yl]acetic acid

SMILES c1ccc(cc1)N2C(=Nc3ccccc3C2CC(=O)O)N4CCN(CC4)C

Canonical_SMILES CN1CCN(CC1)C1=Nc2ccccc2[C@@H](N1c1ccccc1)CC(=O)O

InChI 1/C21H24N4O2/c1-23-11-13-24(14-12-23)21-22-18-10-6-5-9-17(18)19(15-20(26)27)25(21)16-7-3-2-4-8-16/h2-10,19H,11-15H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C21H24N4O2/c1-23-11-13-24(14-12-23)21-22-18-10-6-5-9-17(18)19(15-20(26)27)25(21)16-7-3-2-4-8-16/h2-10,19H,11-15H2,1H3,(H,26,27)/t19-/m0/s1

AuxInfo 1/1/N:20,1,4,5,2,3,8,9,6,7,17,18,15,16,21,12,10,11,19,14,13,22,25,24,23,26,27/E:(3,4)(7,8)(11,12)(13,14)(26,27)/F:20,1,4,5,2,3,8,9,6,7,17,18,15,16,21,12,10,11,19,14,13,22,25,24,23,27,26/E:(3,4)(7,8)(11,12)(13,14)/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;;;s15;s16;s10;;s14s19;s11d13;s12s13s19;s13s15s16;s17s18s20;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s27;/rC:6.7313,-1.8781,0;;0,1.0056,0;5.8666,-2.3806,0;6.7342,-.8781,0;.8679,-.4977,0;.8679,1.5135,0;4.9961,-1.8779,0;5.8637,-.3754,0;1.7371,0,0;1.7358,1.0056,0;4.9903,-.8728,0;3.4735,1.0079,0;2.4798,-1.9077,0;4.9857,2.8834,0;5.8536,1.3813,0;5.856,3.3862,0;6.7238,1.8841,0;2.6038,-.4989,0;7.5952,3.3893,0;3.2462,-1.2653,0;2.6012,1.5123,0;3.4748,.0023,0;4.9888,1.8834,0;6.7293,2.889,0;1.5403,-1.5651,0;2.6529,-2.8926,0;7.1643,-2.1282,0;-.4326,-.2506,0;-.4337,1.2543,0;5.8673,-2.8806,0;7.1676,-.6288,0;.8677,-.9977,0;.8679,2.0135,0;4.5638,-2.1292,0;5.8653,.1245,0;4.4935,2.7955,0;4.8141,3.353,0;6.1747,.998,0;5.5316,.9987,0;5.5337,3.7685,0;6.1758,3.7705,0;7.2166,1.9692,0;6.8941,1.414,0;2.2826,-.882,0;7.3451,3.8222,0;8.0281,3.6394,0;7.8453,2.9564,0;3.5674,-1.6485,0;3.6294,-.9441,0;2.2697,-3.2138,0;

Duplicates CHEMBL112095_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112095_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112095_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112095_s0_p0.sdf

Formula	C₂₁H₂₄N₄O₂
MW	364.45
InChIKey	FZTNNQMGBAILQG-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.63
logP	2.3339
PSA	59.38
MR	120.614
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.29613
PM7_Total_Energy_ev	-4238.02287
PM7_Electronic_Energy_ev	-37340.88604
PM7_Dipole_Debye	2.47219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.314
PM7_LUMO_Energy_ev	-0.274
PM7_COSMO_Area_square_ang	364.28
PM7_COSMO_Volue_cubic_ang	444.24
PM7_Electron_Affinity_ev	0.274
PM7_Ionization_Energy_ev	8.314
PM7_Energy_Gap_ev	8.04
PM7_Global_Hardness_ev	4.02
PM7_Global_Softness_ev	0.24875621890547264
PM7_Chemical_Potential_ev	-4.294
PM7_Electronigativity_ev	4.294
PM7_Back_Donation_Energy_ev	-1.005
PM7_Electrophilicity_ev	2.293337810945274
OPENEYE_Name	2-[(4~{S})-2-(4-methylpiperazin-1-yl)-3-phenyl-4~{H}-quinazolin-4-yl]acetic acid
SMILES	c1ccc(cc1)N2C(=Nc3ccccc3C2CC(=O)O)N4CCN(CC4)C
Canonical_SMILES	CN1CCN(CC1)C1=Nc2ccccc2[C@@H](N1c1ccccc1)CC(=O)O
InChI	1/C21H24N4O2/c1-23-11-13-24(14-12-23)21-22-18-10-6-5-9-17(18)19(15-20(26)27)25(21)16-7-3-2-4-8-16/h2-10,19H,11-15H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C21H24N4O2/c1-23-11-13-24(14-12-23)21-22-18-10-6-5-9-17(18)19(15-20(26)27)25(21)16-7-3-2-4-8-16/h2-10,19H,11-15H2,1H3,(H,26,27)/t19-/m0/s1
AuxInfo	1/1/N:20,1,4,5,2,3,8,9,6,7,17,18,15,16,21,12,10,11,19,14,13,22,25,24,23,26,27/E:(3,4)(7,8)(11,12)(13,14)(26,27)/F:20,1,4,5,2,3,8,9,6,7,17,18,15,16,21,12,10,11,19,14,13,22,25,24,23,27,26/E:(3,4)(7,8)(11,12)(13,14)/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;;;s15;s16;s10;;s14s19;s11d13;s12s13s19;s13s15s16;s17s18s20;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s27;/rC:6.7313,-1.8781,0;;0,1.0056,0;5.8666,-2.3806,0;6.7342,-.8781,0;.8679,-.4977,0;.8679,1.5135,0;4.9961,-1.8779,0;5.8637,-.3754,0;1.7371,0,0;1.7358,1.0056,0;4.9903,-.8728,0;3.4735,1.0079,0;2.4798,-1.9077,0;4.9857,2.8834,0;5.8536,1.3813,0;5.856,3.3862,0;6.7238,1.8841,0;2.6038,-.4989,0;7.5952,3.3893,0;3.2462,-1.2653,0;2.6012,1.5123,0;3.4748,.0023,0;4.9888,1.8834,0;6.7293,2.889,0;1.5403,-1.5651,0;2.6529,-2.8926,0;7.1643,-2.1282,0;-.4326,-.2506,0;-.4337,1.2543,0;5.8673,-2.8806,0;7.1676,-.6288,0;.8677,-.9977,0;.8679,2.0135,0;4.5638,-2.1292,0;5.8653,.1245,0;4.4935,2.7955,0;4.8141,3.353,0;6.1747,.998,0;5.5316,.9987,0;5.5337,3.7685,0;6.1758,3.7705,0;7.2166,1.9692,0;6.8941,1.414,0;2.2826,-.882,0;7.3451,3.8222,0;8.0281,3.6394,0;7.8453,2.9564,0;3.5674,-1.6485,0;3.6294,-.9441,0;2.2697,-3.2138,0;
Duplicates	CHEMBL112095_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112095_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112095_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112095_s0_p0.sdf