CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192659 (2535070)

Formula C₂₂H₂₄N₆O

MW 388.47

InChIKey ILPWEAHQRAWJIU-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

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 2.34

logP 3.66098

PSA 86.96

MR 116.307

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.88194

PM7_Total_Energy_ev -4436.79691

PM7_Electronic_Energy_ev -38158.87748

PM7_Dipole_Debye 7.79361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.504

PM7_LUMO_Energy_ev -1.2

PM7_COSMO_Area_square_ang 412.19

PM7_COSMO_Volue_cubic_ang 470.97

PM7_Electron_Affinity_ev 1.2

PM7_Ionization_Energy_ev 8.504

PM7_Energy_Gap_ev 7.304

PM7_Global_Hardness_ev 3.652

PM7_Global_Softness_ev 0.2738225629791895

PM7_Chemical_Potential_ev -4.852

PM7_Electronigativity_ev 4.852

PM7_Back_Donation_Energy_ev -0.913

PM7_Electrophilicity_ev 3.2231522453450165

OPENEYE_Name 2-methyl-3-[(1~{R})-1-[(4-methyl-7-morpholino-pyrido[3,4-d]pyridazin-1-yl)amino]ethyl]benzonitrile

SMILES C(#N)c1cccc(c1C)C(C)Nc2c3cc(ncc3c(nn2)C)N4CCOCC4

Canonical_SMILES N#Cc1cccc(c1C)[C@H](Nc1nnc(c2c1cc(nc2)N1CCOCC1)C)C

InChI 1/C22H24N6O/c1-14-17(12-23)5-4-6-18(14)15(2)25-22-19-11-21(28-7-9-29-10-8-28)24-13-20(19)16(3)26-27-22/h4-6,11,13,15H,7-10H2,1-3H3,(H,25,27)/f/h25H

InChI_3D 1S/C22H24N6O/c1-14-17(12-23)5-4-6-18(14)15(2)25-22-19-11-21(28-7-9-29-10-8-28)24-13-20(19)16(3)26-27-22/h4-6,11,13,15H,7-10H2,1-3H3,(H,25,27)/t15-/m1/s1

AuxInfo 1/1/N:19,21,20,2,3,4,15,16,17,18,5,1,6,11,22,12,7,10,8,9,13,14,23,24,28,25,26,27,29/E:(7,8)(9,10)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s1s3;d5;d6s8;d4;d7s10;s9;s5;s8;;;s15;s16;s11;s12;;s10s21;t1;s6d13;d12;d14s25;s13s15s16;s14s22;s17s18;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s28;/rC:-3.0877,7.8808,0;-1.0927,6.1399,0;-1.5876,7.0089,0;-1.5927,5.2739,0;-.8736,1.5102,0;-.871,-.5011,0;-2.5928,7.0118,0;-1.739,1.0035,0;-1.7377,-.0022,0;-2.5979,5.2768,0;-3.1031,6.1458,0;-2.6069,-.5,0;-.0013,1.0057,0;-2.6069,1.5113,0;.8614,2.506,0;1.7293,1.0036,0;1.7318,3.0088,0;2.5997,1.5065,0;-4.1031,6.1488,0;-2.6072,-1.5,0;-3.9729,2.8953,0;-3.4729,3.7613,0;-3.5826,8.7498,0;;-3.4748,-.0022,0;-3.4748,1.0035,0;.8646,1.5059,0;-2.6069,3.2613,0;2.6054,2.5116,0;-.5927,6.1384,0;-1.3357,7.4408,0;-1.3434,4.8405,0;-.8749,2.0102,0;-.8711,-1.0011,0;.3692,2.4181,0;.6898,2.9756,0;2.0505,.6204,0;1.4073,.6212,0;1.4096,3.3911,0;2.0516,3.3932,0;3.0924,1.5915,0;2.7699,1.0363,0;-4.1016,6.6488,0;-4.1045,5.6488,0;-4.6031,6.1503,0;-2.1072,-1.5002,0;-3.1072,-1.4998,0;-2.6074,-2,0;-3.5399,2.6453,0;-4.2229,2.4623,0;-4.4059,3.1453,0;-3.9059,4.0113,0;-2.1739,3.5113,0;

Duplicates CHEMBL5192659

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192659.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192659.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192659.sdf

Formula	C₂₂H₂₄N₆O
MW	388.47
InChIKey	ILPWEAHQRAWJIU-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
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	2.34
logP	3.66098
PSA	86.96
MR	116.307
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.88194
PM7_Total_Energy_ev	-4436.79691
PM7_Electronic_Energy_ev	-38158.87748
PM7_Dipole_Debye	7.79361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.504
PM7_LUMO_Energy_ev	-1.2
PM7_COSMO_Area_square_ang	412.19
PM7_COSMO_Volue_cubic_ang	470.97
PM7_Electron_Affinity_ev	1.2
PM7_Ionization_Energy_ev	8.504
PM7_Energy_Gap_ev	7.304
PM7_Global_Hardness_ev	3.652
PM7_Global_Softness_ev	0.2738225629791895
PM7_Chemical_Potential_ev	-4.852
PM7_Electronigativity_ev	4.852
PM7_Back_Donation_Energy_ev	-0.913
PM7_Electrophilicity_ev	3.2231522453450165
OPENEYE_Name	2-methyl-3-[(1~{R})-1-[(4-methyl-7-morpholino-pyrido[3,4-d]pyridazin-1-yl)amino]ethyl]benzonitrile
SMILES	C(#N)c1cccc(c1C)C(C)Nc2c3cc(ncc3c(nn2)C)N4CCOCC4
Canonical_SMILES	N#Cc1cccc(c1C)[C@H](Nc1nnc(c2c1cc(nc2)N1CCOCC1)C)C
InChI	1/C22H24N6O/c1-14-17(12-23)5-4-6-18(14)15(2)25-22-19-11-21(28-7-9-29-10-8-28)24-13-20(19)16(3)26-27-22/h4-6,11,13,15H,7-10H2,1-3H3,(H,25,27)/f/h25H
InChI_3D	1S/C22H24N6O/c1-14-17(12-23)5-4-6-18(14)15(2)25-22-19-11-21(28-7-9-29-10-8-28)24-13-20(19)16(3)26-27-22/h4-6,11,13,15H,7-10H2,1-3H3,(H,25,27)/t15-/m1/s1
AuxInfo	1/1/N:19,21,20,2,3,4,15,16,17,18,5,1,6,11,22,12,7,10,8,9,13,14,23,24,28,25,26,27,29/E:(7,8)(9,10)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s1s3;d5;d6s8;d4;d7s10;s9;s5;s8;;;s15;s16;s11;s12;;s10s21;t1;s6d13;d12;d14s25;s13s15s16;s14s22;s17s18;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s28;/rC:-3.0877,7.8808,0;-1.0927,6.1399,0;-1.5876,7.0089,0;-1.5927,5.2739,0;-.8736,1.5102,0;-.871,-.5011,0;-2.5928,7.0118,0;-1.739,1.0035,0;-1.7377,-.0022,0;-2.5979,5.2768,0;-3.1031,6.1458,0;-2.6069,-.5,0;-.0013,1.0057,0;-2.6069,1.5113,0;.8614,2.506,0;1.7293,1.0036,0;1.7318,3.0088,0;2.5997,1.5065,0;-4.1031,6.1488,0;-2.6072,-1.5,0;-3.9729,2.8953,0;-3.4729,3.7613,0;-3.5826,8.7498,0;;-3.4748,-.0022,0;-3.4748,1.0035,0;.8646,1.5059,0;-2.6069,3.2613,0;2.6054,2.5116,0;-.5927,6.1384,0;-1.3357,7.4408,0;-1.3434,4.8405,0;-.8749,2.0102,0;-.8711,-1.0011,0;.3692,2.4181,0;.6898,2.9756,0;2.0505,.6204,0;1.4073,.6212,0;1.4096,3.3911,0;2.0516,3.3932,0;3.0924,1.5915,0;2.7699,1.0363,0;-4.1016,6.6488,0;-4.1045,5.6488,0;-4.6031,6.1503,0;-2.1072,-1.5002,0;-3.1072,-1.4998,0;-2.6074,-2,0;-3.5399,2.6453,0;-4.2229,2.4623,0;-4.4059,3.1453,0;-3.9059,4.0113,0;-2.1739,3.5113,0;
Duplicates	CHEMBL5192659
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192659.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192659.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192659.sdf