CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186883 (2528765)

Formula C₂₁H₂₂N₆O

MW 374.44

InChIKey OESPAJDWDOVVTN-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

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 2.04

logP 3.35258

PSA 86.96

MR 111.341

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.70823

PM7_Total_Energy_ev -4286.71867

PM7_Electronic_Energy_ev -35664.76615

PM7_Dipole_Debye 7.6562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.494

PM7_LUMO_Energy_ev -1.199

PM7_COSMO_Area_square_ang 400.63

PM7_COSMO_Volue_cubic_ang 449.28

PM7_Electron_Affinity_ev 1.199

PM7_Ionization_Energy_ev 8.494

PM7_Energy_Gap_ev 7.295

PM7_Global_Hardness_ev 3.6475

PM7_Global_Softness_ev 0.27416038382453733

PM7_Chemical_Potential_ev -4.8465

PM7_Electronigativity_ev 4.8465

PM7_Back_Donation_Energy_ev -0.911875

PM7_Electrophilicity_ev 3.2198166209732695

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

SMILES C(#N)c1cccc(c1)C(C)Nc2c3cc(ncc3c(nn2)C)N4CCOCC4

Canonical_SMILES N#Cc1cccc(c1)[C@H](Nc1nnc(c2c1cc(nc2)N1CCOCC1)C)C

InChI 1/C21H22N6O/c1-14(17-5-3-4-16(10-17)12-22)24-21-18-11-20(27-6-8-28-9-7-27)23-13-19(18)15(2)25-26-21/h3-5,10-11,13-14H,6-9H2,1-2H3,(H,24,26)/f/h24H

InChI_3D 1S/C21H22N6O/c1-14(17-5-3-4-16(10-17)12-22)24-21-18-11-20(27-6-8-28-9-7-27)23-13-19(18)15(2)25-26-21/h3-5,10-11,13-14H,6-9H2,1-2H3,(H,24,26)/t14-/m1/s1

AuxInfo 1/1/N:20,19,2,3,4,15,16,17,18,5,6,1,7,21,12,8,11,9,10,13,14,22,23,27,24,25,26,28/E:(6,7)(8,9)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;s1s3d5;d6;d7s9;d4s5;s10;s6;s9;;;s15;s16;s12;;s11s20;t1;s7d13;d12;d14s24;s13s15s16;s14s21;s17s18;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s27;/rC:-3.0915,7.8876,0;-1.0902,6.1533,0;-1.5927,7.0179,0;-1.5928,5.2828,0;-3.0954,6.1503,0;-.8736,1.5102,0;-.871,-.5011,0;-2.5928,7.0208,0;-1.739,1.0035,0;-1.7377,-.0022,0;-2.5979,5.2768,0;-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;-2.6072,-1.5,0;-3.9729,2.8953,0;-3.4729,3.7613,0;-3.5902,8.7543,0;;-3.4748,-.0022,0;-3.4748,1.0035,0;.8646,1.5059,0;-2.6069,3.2613,0;2.6054,2.5116,0;-.5902,6.154,0;-1.3427,7.4509,0;-1.3415,4.8505,0;-3.5954,6.1518,0;-.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;-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 CHEMBL5186883

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186883.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186883.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186883.sdf

Formula	C₂₁H₂₂N₆O
MW	374.44
InChIKey	OESPAJDWDOVVTN-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
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	2.04
logP	3.35258
PSA	86.96
MR	111.341
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.70823
PM7_Total_Energy_ev	-4286.71867
PM7_Electronic_Energy_ev	-35664.76615
PM7_Dipole_Debye	7.6562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.494
PM7_LUMO_Energy_ev	-1.199
PM7_COSMO_Area_square_ang	400.63
PM7_COSMO_Volue_cubic_ang	449.28
PM7_Electron_Affinity_ev	1.199
PM7_Ionization_Energy_ev	8.494
PM7_Energy_Gap_ev	7.295
PM7_Global_Hardness_ev	3.6475
PM7_Global_Softness_ev	0.27416038382453733
PM7_Chemical_Potential_ev	-4.8465
PM7_Electronigativity_ev	4.8465
PM7_Back_Donation_Energy_ev	-0.911875
PM7_Electrophilicity_ev	3.2198166209732695
OPENEYE_Name	3-[(1~{R})-1-[(4-methyl-7-morpholino-pyrido[3,4-d]pyridazin-1-yl)amino]ethyl]benzonitrile
SMILES	C(#N)c1cccc(c1)C(C)Nc2c3cc(ncc3c(nn2)C)N4CCOCC4
Canonical_SMILES	N#Cc1cccc(c1)[C@H](Nc1nnc(c2c1cc(nc2)N1CCOCC1)C)C
InChI	1/C21H22N6O/c1-14(17-5-3-4-16(10-17)12-22)24-21-18-11-20(27-6-8-28-9-7-27)23-13-19(18)15(2)25-26-21/h3-5,10-11,13-14H,6-9H2,1-2H3,(H,24,26)/f/h24H
InChI_3D	1S/C21H22N6O/c1-14(17-5-3-4-16(10-17)12-22)24-21-18-11-20(27-6-8-28-9-7-27)23-13-19(18)15(2)25-26-21/h3-5,10-11,13-14H,6-9H2,1-2H3,(H,24,26)/t14-/m1/s1
AuxInfo	1/1/N:20,19,2,3,4,15,16,17,18,5,6,1,7,21,12,8,11,9,10,13,14,22,23,27,24,25,26,28/E:(6,7)(8,9)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;s1s3d5;d6;d7s9;d4s5;s10;s6;s9;;;s15;s16;s12;;s11s20;t1;s7d13;d12;d14s24;s13s15s16;s14s21;s17s18;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s27;/rC:-3.0915,7.8876,0;-1.0902,6.1533,0;-1.5927,7.0179,0;-1.5928,5.2828,0;-3.0954,6.1503,0;-.8736,1.5102,0;-.871,-.5011,0;-2.5928,7.0208,0;-1.739,1.0035,0;-1.7377,-.0022,0;-2.5979,5.2768,0;-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;-2.6072,-1.5,0;-3.9729,2.8953,0;-3.4729,3.7613,0;-3.5902,8.7543,0;;-3.4748,-.0022,0;-3.4748,1.0035,0;.8646,1.5059,0;-2.6069,3.2613,0;2.6054,2.5116,0;-.5902,6.154,0;-1.3427,7.4509,0;-1.3415,4.8505,0;-3.5954,6.1518,0;-.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;-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	CHEMBL5186883
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186883.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186883.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186883.sdf