CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112095_s0_p7 (13232)

Formula C₂₁H₂₅N₄O₂

MW 365.45

InChIKey FZTNNQMGBAILQG-OZZQQERQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.08

logP 2.7623

PSA 72.07

MR 122.539

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 199.16006

PM7_Total_Energy_ev -4242.3462

PM7_Electronic_Energy_ev -38325.93985

PM7_Dipole_Debye 24.67187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.213

PM7_LUMO_Energy_ev -5.045

PM7_COSMO_Area_square_ang 360.97

PM7_COSMO_Volue_cubic_ang 449.55

PM7_Electron_Affinity_ev 5.045

PM7_Ionization_Energy_ev 10.213

PM7_Energy_Gap_ev 5.168

PM7_Global_Hardness_ev 2.584

PM7_Global_Softness_ev 0.38699690402476783

PM7_Chemical_Potential_ev -7.629

PM7_Electronigativity_ev 7.629

PM7_Back_Donation_Energy_ev -0.646

PM7_Electrophilicity_ev 11.261927438080495

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

SMILES c1ccc(cc1)N2C(=[NH+]c3ccccc3C2CC(=O)[O-])N4CC[NH+](CC4)C

Canonical_SMILES C[N@@H+]1CCN(CC1)C1=[NH]c2ccccc2[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)/p+1/fC21H25N4O2/h22-23H/q+1

InChI_3D 1S/C21H25N4O2/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/h2-10,19,22H,11-15H2,1H3,(H,26,27)/p+1/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:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+NNN+OO-HHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;s25;/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;7.3242,4.5348,0;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;6.854,4.7048,0;7.7944,4.3649,0;7.4942,5.005,0;3.5674,-1.6485,0;3.6294,-.9441,0;2.5998,2.0123,0;7.2216,2.8014,0;

Duplicates CHEMBL112095_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112095_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112095_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112095_s0_p7.sdf

Formula	C₂₁H₂₅N₄O₂
MW	365.45
InChIKey	FZTNNQMGBAILQG-OZZQQERQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.08
logP	2.7623
PSA	72.07
MR	122.539
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	199.16006
PM7_Total_Energy_ev	-4242.3462
PM7_Electronic_Energy_ev	-38325.93985
PM7_Dipole_Debye	24.67187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.213
PM7_LUMO_Energy_ev	-5.045
PM7_COSMO_Area_square_ang	360.97
PM7_COSMO_Volue_cubic_ang	449.55
PM7_Electron_Affinity_ev	5.045
PM7_Ionization_Energy_ev	10.213
PM7_Energy_Gap_ev	5.168
PM7_Global_Hardness_ev	2.584
PM7_Global_Softness_ev	0.38699690402476783
PM7_Chemical_Potential_ev	-7.629
PM7_Electronigativity_ev	7.629
PM7_Back_Donation_Energy_ev	-0.646
PM7_Electrophilicity_ev	11.261927438080495
OPENEYE_Name	2-[(4~{S})-2-(4-methylpiperazin-4-ium-1-yl)-3-phenyl-4~{H}-quinazolin-1-ium-4-yl]acetate
SMILES	c1ccc(cc1)N2C(=[NH+]c3ccccc3C2CC(=O)[O-])N4CC[NH+](CC4)C
Canonical_SMILES	C[N@@H+]1CCN(CC1)C1=[NH]c2ccccc2[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)/p+1/fC21H25N4O2/h22-23H/q+1
InChI_3D	1S/C21H25N4O2/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/h2-10,19,22H,11-15H2,1H3,(H,26,27)/p+1/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:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+NNN+OO-HHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;s25;/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;7.3242,4.5348,0;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;6.854,4.7048,0;7.7944,4.3649,0;7.4942,5.005,0;3.5674,-1.6485,0;3.6294,-.9441,0;2.5998,2.0123,0;7.2216,2.8014,0;
Duplicates	CHEMBL112095_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112095_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112095_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112095_s0_p7.sdf