CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198132 (2541037)

Formula C₂₄H₂₄N₆O

MW 412.49

InChIKey XTHDMXAHPBARLX-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 4.13766

PSA 97.86

MR 123.227

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.79352

PM7_Total_Energy_ev -4681.84237

PM7_Electronic_Energy_ev -41446.23377

PM7_Dipole_Debye 6.35098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.741

PM7_LUMO_Energy_ev -1.574

PM7_COSMO_Area_square_ang 433.25

PM7_COSMO_Volue_cubic_ang 507.24

PM7_Electron_Affinity_ev 1.574

PM7_Ionization_Energy_ev 8.741

PM7_Energy_Gap_ev 7.167

PM7_Global_Hardness_ev 3.5835

PM7_Global_Softness_ev 0.27905678805636946

PM7_Chemical_Potential_ev -5.1575

PM7_Electronigativity_ev 5.1575

PM7_Back_Donation_Energy_ev -0.895875

PM7_Electrophilicity_ev 3.711428247523371

OPENEYE_Name 1-[[(1~{R})-1-(3-cyano-2-methyl-phenyl)ethyl]amino]-4-methyl-7-morpholino-phthalazine-6-carbonitrile

SMILES C(#N)c1cccc(c1C)C(C)Nc2c3cc(c(cc3c(nn2)C)C#N)N4CCOCC4

Canonical_SMILES N#Cc1cc2c(C)nnc(c2cc1N1CCOCC1)N[C@@H](c1cccc(c1C)C#N)C

InChI 1/C24H24N6O/c1-15-18(13-25)5-4-6-20(15)16(2)27-24-22-12-23(30-7-9-31-10-8-30)19(14-26)11-21(22)17(3)28-29-24/h4-6,11-12,16H,7-10H2,1-3H3,(H,27,29)/f/h27H

InChI_3D 1S/C24H24N6O/c1-15-18(13-25)5-4-6-20(15)16(2)27-24-22-12-23(30-7-9-31-10-8-30)19(14-26)11-21(22)17(3)28-29-24/h4-6,11-12,16H,7-10H2,1-3H3,(H,27,29)/t16-/m1/s1

AuxInfo 1/1/N:21,23,22,3,4,5,17,18,19,20,6,7,1,2,13,24,15,8,9,12,10,11,14,16,25,26,30,27,28,29,31/E:(7,8)(9,10)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s1s4;s2d6;s6;s7d10;d5;d8s12;d7s9;s10;s11;;;s17;s18;s13;s15;;s12s23;t1;t2;d15;d16s27;s14s17s18;s16s24;s19s20;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s30;/rC:6.9396,-3.0154,0;-.8675,.4975,0;5.1985,-5.0102,0;6.0675,-4.5153,0;4.3325,-4.51,0;.8679,.5078,0;.8679,-1.5035,0;6.0706,-3.5101,0;;1.7358,0,0;1.7371,-1.0057,0;4.3356,-3.5048,0;5.2047,-2.9998,0;0,-1.0057,0;2.6012,.5067,0;2.6038,-1.5046,0;-.861,-2.507,0;-1.7306,-1.0056,0;-1.7308,-3.0108,0;-2.6004,-1.5095,0;5.2077,-1.9998,0;2.5985,1.5067,0;2.9695,-3.8707,0;3.4696,-3.0047,0;7.8086,-2.5206,0;-1.7349,.995,0;3.4735,.0022,0;3.4748,-1.0035,0;-.8653,-1.5069,0;2.6037,-2.5046,0;-2.6049,-2.5146,0;5.197,-5.5102,0;6.4994,-4.7673,0;3.8991,-4.7593,0;.8679,1.0078,0;.8677,-2.0035,0;-.3689,-2.4185,0;-.6889,-2.9764,0;-2.0522,-.6228,0;-1.409,-.6228,0;-1.4081,-3.3927,0;-2.0501,-3.3955,0;-3.0931,-1.5951,0;-2.7712,-1.0395,0;5.7077,-2.0013,0;5.2093,-1.4998,0;4.7077,-1.9982,0;2.0985,1.5054,0;3.0985,1.508,0;2.5972,2.0067,0;3.4025,-4.1207,0;2.5366,-3.6206,0;2.7195,-4.3037,0;3.7197,-2.5717,0;2.1706,-2.7545,0;

Duplicates CHEMBL5198132

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198132.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198132.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198132.sdf

Formula	C₂₄H₂₄N₆O
MW	412.49
InChIKey	XTHDMXAHPBARLX-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	4.13766
PSA	97.86
MR	123.227
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.79352
PM7_Total_Energy_ev	-4681.84237
PM7_Electronic_Energy_ev	-41446.23377
PM7_Dipole_Debye	6.35098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.741
PM7_LUMO_Energy_ev	-1.574
PM7_COSMO_Area_square_ang	433.25
PM7_COSMO_Volue_cubic_ang	507.24
PM7_Electron_Affinity_ev	1.574
PM7_Ionization_Energy_ev	8.741
PM7_Energy_Gap_ev	7.167
PM7_Global_Hardness_ev	3.5835
PM7_Global_Softness_ev	0.27905678805636946
PM7_Chemical_Potential_ev	-5.1575
PM7_Electronigativity_ev	5.1575
PM7_Back_Donation_Energy_ev	-0.895875
PM7_Electrophilicity_ev	3.711428247523371
OPENEYE_Name	1-[[(1~{R})-1-(3-cyano-2-methyl-phenyl)ethyl]amino]-4-methyl-7-morpholino-phthalazine-6-carbonitrile
SMILES	C(#N)c1cccc(c1C)C(C)Nc2c3cc(c(cc3c(nn2)C)C#N)N4CCOCC4
Canonical_SMILES	N#Cc1cc2c(C)nnc(c2cc1N1CCOCC1)N[C@@H](c1cccc(c1C)C#N)C
InChI	1/C24H24N6O/c1-15-18(13-25)5-4-6-20(15)16(2)27-24-22-12-23(30-7-9-31-10-8-30)19(14-26)11-21(22)17(3)28-29-24/h4-6,11-12,16H,7-10H2,1-3H3,(H,27,29)/f/h27H
InChI_3D	1S/C24H24N6O/c1-15-18(13-25)5-4-6-20(15)16(2)27-24-22-12-23(30-7-9-31-10-8-30)19(14-26)11-21(22)17(3)28-29-24/h4-6,11-12,16H,7-10H2,1-3H3,(H,27,29)/t16-/m1/s1
AuxInfo	1/1/N:21,23,22,3,4,5,17,18,19,20,6,7,1,2,13,24,15,8,9,12,10,11,14,16,25,26,30,27,28,29,31/E:(7,8)(9,10)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s1s4;s2d6;s6;s7d10;d5;d8s12;d7s9;s10;s11;;;s17;s18;s13;s15;;s12s23;t1;t2;d15;d16s27;s14s17s18;s16s24;s19s20;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s30;/rC:6.9396,-3.0154,0;-.8675,.4975,0;5.1985,-5.0102,0;6.0675,-4.5153,0;4.3325,-4.51,0;.8679,.5078,0;.8679,-1.5035,0;6.0706,-3.5101,0;;1.7358,0,0;1.7371,-1.0057,0;4.3356,-3.5048,0;5.2047,-2.9998,0;0,-1.0057,0;2.6012,.5067,0;2.6038,-1.5046,0;-.861,-2.507,0;-1.7306,-1.0056,0;-1.7308,-3.0108,0;-2.6004,-1.5095,0;5.2077,-1.9998,0;2.5985,1.5067,0;2.9695,-3.8707,0;3.4696,-3.0047,0;7.8086,-2.5206,0;-1.7349,.995,0;3.4735,.0022,0;3.4748,-1.0035,0;-.8653,-1.5069,0;2.6037,-2.5046,0;-2.6049,-2.5146,0;5.197,-5.5102,0;6.4994,-4.7673,0;3.8991,-4.7593,0;.8679,1.0078,0;.8677,-2.0035,0;-.3689,-2.4185,0;-.6889,-2.9764,0;-2.0522,-.6228,0;-1.409,-.6228,0;-1.4081,-3.3927,0;-2.0501,-3.3955,0;-3.0931,-1.5951,0;-2.7712,-1.0395,0;5.7077,-2.0013,0;5.2093,-1.4998,0;4.7077,-1.9982,0;2.0985,1.5054,0;3.0985,1.508,0;2.5972,2.0067,0;3.4025,-4.1207,0;2.5366,-3.6206,0;2.7195,-4.3037,0;3.7197,-2.5717,0;2.1706,-2.7545,0;
Duplicates	CHEMBL5198132
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198132.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198132.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198132.sdf