CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190714 (2532965)

Formula C₂₀H₂₄N₄O₂

MW 352.44

InChIKey DXFZMHNGOMYYKJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 2.7692

PSA 58.56

MR 107.842

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.90327

PM7_Total_Energy_ev -4115.33337

PM7_Electronic_Energy_ev -32648.56717

PM7_Dipole_Debye 3.44087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.726

PM7_LUMO_Energy_ev -0.386

PM7_COSMO_Area_square_ang 377.96

PM7_COSMO_Volue_cubic_ang 421.04

PM7_Electron_Affinity_ev 0.386

PM7_Ionization_Energy_ev 7.726

PM7_Energy_Gap_ev 7.34

PM7_Global_Hardness_ev 3.67

PM7_Global_Softness_ev 0.2724795640326976

PM7_Chemical_Potential_ev -4.056

PM7_Electronigativity_ev 4.056

PM7_Back_Donation_Energy_ev -0.9175

PM7_Electrophilicity_ev 2.241299182561308

OPENEYE_Name 2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methyl-7,8-dihydro-6~{H}-quinazolin-5-one

SMILES c1cc(ccc1N2CCN(CC2)c3nc4c(c(n3)C)C(=O)CCC4)OC

Canonical_SMILES COc1ccc(cc1)N1CCN(CC1)c1nc(C)c2c(n1)CCCC2=O

InChI 1/C20H24N4O2/c1-14-19-17(4-3-5-18(19)25)22-20(21-14)24-12-10-23(11-13-24)15-6-8-16(26-2)9-7-15/h6-9H,3-5,10-13H2,1-2H3

InChI_3D 1S/C20H24N4O2/c1-14-19-17(4-3-5-18(19)25)22-20(21-14)24-12-10-23(11-13-24)15-6-8-16(26-2)9-7-15/h6-9H,3-5,10-13H2,1-2H3

AuxInfo 1/0/N:19,20,14,12,13,1,2,3,4,15,16,17,18,9,6,7,8,11,5,10,22,21,23,24,25,26/E:(6,7)(8,9)(10,11)(12,13)/rA:50nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;;s5;s8;s11;s12s13;;;s15;s16;s9;;s8d10;d9s10;s6s15s16;s10s17s18;d11;s7s20;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:6.9426,4.0141,0;7.8106,2.5118,0;7.813,4.517,0;8.6809,3.0147,0;1.7371,0,0;6.9458,3.0141,0;8.6866,4.0198,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,-.4977,0;.8679,1.5135,0;;0,1.0056,0;6.083,1.5138,0;5.2151,3.0159,0;5.2127,1.011,0;4.3449,2.5131,0;2.6037,-1.4989,0;9.5521,5.5201,0;2.6012,1.5123,0;3.4748,.0023,0;6.0799,2.5138,0;4.3394,1.5082,0;.8676,-1.4977,0;9.5524,4.5201,0;6.5091,4.2633,0;7.81,2.0118,0;7.8113,5.017,0;9.1133,2.7636,0;.5458,1.8959,0;1.19,1.8959,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;6.5752,1.6017,0;6.2546,1.0442,0;4.894,3.3992,0;5.5371,3.3985,0;5.535,.6287,0;4.8929,.6266,0;3.8522,2.428,0;4.1746,2.9832,0;3.1037,-1.4989,0;2.6037,-1.9989,0;2.1037,-1.4989,0;9.0521,5.5199,0;10.0521,5.5203,0;9.552,6.0201,0;

Duplicates CHEMBL5190714

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190714.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190714.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190714.sdf

Formula	C₂₀H₂₄N₄O₂
MW	352.44
InChIKey	DXFZMHNGOMYYKJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	2.7692
PSA	58.56
MR	107.842
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.90327
PM7_Total_Energy_ev	-4115.33337
PM7_Electronic_Energy_ev	-32648.56717
PM7_Dipole_Debye	3.44087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.726
PM7_LUMO_Energy_ev	-0.386
PM7_COSMO_Area_square_ang	377.96
PM7_COSMO_Volue_cubic_ang	421.04
PM7_Electron_Affinity_ev	0.386
PM7_Ionization_Energy_ev	7.726
PM7_Energy_Gap_ev	7.34
PM7_Global_Hardness_ev	3.67
PM7_Global_Softness_ev	0.2724795640326976
PM7_Chemical_Potential_ev	-4.056
PM7_Electronigativity_ev	4.056
PM7_Back_Donation_Energy_ev	-0.9175
PM7_Electrophilicity_ev	2.241299182561308
OPENEYE_Name	2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methyl-7,8-dihydro-6~{H}-quinazolin-5-one
SMILES	c1cc(ccc1N2CCN(CC2)c3nc4c(c(n3)C)C(=O)CCC4)OC
Canonical_SMILES	COc1ccc(cc1)N1CCN(CC1)c1nc(C)c2c(n1)CCCC2=O
InChI	1/C20H24N4O2/c1-14-19-17(4-3-5-18(19)25)22-20(21-14)24-12-10-23(11-13-24)15-6-8-16(26-2)9-7-15/h6-9H,3-5,10-13H2,1-2H3
InChI_3D	1S/C20H24N4O2/c1-14-19-17(4-3-5-18(19)25)22-20(21-14)24-12-10-23(11-13-24)15-6-8-16(26-2)9-7-15/h6-9H,3-5,10-13H2,1-2H3
AuxInfo	1/0/N:19,20,14,12,13,1,2,3,4,15,16,17,18,9,6,7,8,11,5,10,22,21,23,24,25,26/E:(6,7)(8,9)(10,11)(12,13)/rA:50nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;;s5;s8;s11;s12s13;;;s15;s16;s9;;s8d10;d9s10;s6s15s16;s10s17s18;d11;s7s20;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:6.9426,4.0141,0;7.8106,2.5118,0;7.813,4.517,0;8.6809,3.0147,0;1.7371,0,0;6.9458,3.0141,0;8.6866,4.0198,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,-.4977,0;.8679,1.5135,0;;0,1.0056,0;6.083,1.5138,0;5.2151,3.0159,0;5.2127,1.011,0;4.3449,2.5131,0;2.6037,-1.4989,0;9.5521,5.5201,0;2.6012,1.5123,0;3.4748,.0023,0;6.0799,2.5138,0;4.3394,1.5082,0;.8676,-1.4977,0;9.5524,4.5201,0;6.5091,4.2633,0;7.81,2.0118,0;7.8113,5.017,0;9.1133,2.7636,0;.5458,1.8959,0;1.19,1.8959,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;6.5752,1.6017,0;6.2546,1.0442,0;4.894,3.3992,0;5.5371,3.3985,0;5.535,.6287,0;4.8929,.6266,0;3.8522,2.428,0;4.1746,2.9832,0;3.1037,-1.4989,0;2.6037,-1.9989,0;2.1037,-1.4989,0;9.0521,5.5199,0;10.0521,5.5203,0;9.552,6.0201,0;
Duplicates	CHEMBL5190714
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190714.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190714.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190714.sdf