CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197974 (2540875)

Formula C₂₂H₂₂N₆O₂

MW 402.46

InChIKey JIJSTKPMXQLZCA-JGGWPSDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 3.3699

PSA 112.29

MR 119.989

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.23008

PM7_Total_Energy_ev -4705.95673

PM7_Electronic_Energy_ev -42148.52677

PM7_Dipole_Debye 4.04477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.385

PM7_LUMO_Energy_ev -0.829

PM7_COSMO_Area_square_ang 374.09

PM7_COSMO_Volue_cubic_ang 473.11

PM7_Electron_Affinity_ev 0.829

PM7_Ionization_Energy_ev 8.385

PM7_Energy_Gap_ev 7.556

PM7_Global_Hardness_ev 3.778

PM7_Global_Softness_ev 0.2646903123345686

PM7_Chemical_Potential_ev -4.607

PM7_Electronigativity_ev 4.607

PM7_Back_Donation_Energy_ev -0.9445

PM7_Electrophilicity_ev 2.8089530174695607

OPENEYE_Name [3-[(1,3-diaminopyrrolo[3,2-f]quinazolin-7-yl)methyl]phenyl]-morpholino-methanone

SMILES c1cc(cc(c1)Cn2ccc3c2ccc4c3c(nc(n4)N)N)C(=O)N5CCOCC5

Canonical_SMILES Nc1nc(N)c2c(n1)ccc1c2ccn1Cc1cccc(c1)C(=O)N1CCOCC1

InChI 1/C22H22N6O2/c23-20-19-16-6-7-28(18(16)5-4-17(19)25-22(24)26-20)13-14-2-1-3-15(12-14)21(29)27-8-10-30-11-9-27/h1-7,12H,8-11,13H2,(H4,23,24,25,26)/f/h23-24H2

InChI_3D 1S/C22H22N6O2/c23-20-19-16-6-7-28(18(16)5-4-17(19)25-22(24)26-20)13-14-2-1-3-15(12-14)21(29)27-8-10-30-11-9-27/h1-7,12H,8-11,13H2,(H4,23,24,25,26)

AuxInfo 1/1/N:1,3,2,4,5,6,8,18,19,20,21,7,22,12,11,9,13,14,10,15,17,16,27,28,23,24,26,25,29,30/E:(8,9)(10,11)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;d6;s6;s9;s2d7;d3s7;s4d10;s5d9;s10;;s11;;;s18;s19;s12;s13d16;d15s16;s8s14s22;s17s18s19;s15;s16;d17;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;s27;s28;s28;/rC:7.4745,.0878,0;8.144,.8307,0;6.492,.3001,0;2.6038,-.4989,0;3.4748,.0022,0;2.814,2.4976,0;6.8583,1.9959,0;3.817,2.5999,0;2.6012,1.5124,0;1.7358,1.0056,0;7.8409,1.7837,0;6.1789,1.2552,0;1.7371,0,0;3.4726,1.0054,0;.8679,1.5134,0;;9.018,3.0786,0;7.7358,4.2409,0;9.3884,4.7691,0;7.4297,5.1983,0;9.0823,5.7266,0;5.2015,1.4663,0;.8679,-.4978,0;0,1.0056,0;4.224,1.6775,0;8.7135,4.0311,0;.8679,2.5134,0;-.8653,-.5012,0;9.9952,2.866,0;8.1014,5.9461,0;7.6281,-.388,0;8.6327,.7251,0;6.1573,-.0714,0;2.6037,-.9989,0;3.9079,-.2477,0;2.4806,2.8702,0;6.7068,2.4724,0;4.0684,3.0321,0;7.7169,3.7412,0;7.2404,4.1731,0;9.8312,5.0013,0;9.6936,4.3731,0;6.9876,4.9648,0;7.1222,5.5926,0;9.1041,6.2261,0;9.5779,5.7929,0;5.0959,.9776,0;5.307,1.9551,0;.4349,2.7634,0;1.3009,2.7634,0;-.8646,-1.0012,0;-1.2987,-.2518,0;

Duplicates CHEMBL5197974

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197974.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197974.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197974.sdf

Formula	C₂₂H₂₂N₆O₂
MW	402.46
InChIKey	JIJSTKPMXQLZCA-JGGWPSDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	3.3699
PSA	112.29
MR	119.989
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.23008
PM7_Total_Energy_ev	-4705.95673
PM7_Electronic_Energy_ev	-42148.52677
PM7_Dipole_Debye	4.04477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.385
PM7_LUMO_Energy_ev	-0.829
PM7_COSMO_Area_square_ang	374.09
PM7_COSMO_Volue_cubic_ang	473.11
PM7_Electron_Affinity_ev	0.829
PM7_Ionization_Energy_ev	8.385
PM7_Energy_Gap_ev	7.556
PM7_Global_Hardness_ev	3.778
PM7_Global_Softness_ev	0.2646903123345686
PM7_Chemical_Potential_ev	-4.607
PM7_Electronigativity_ev	4.607
PM7_Back_Donation_Energy_ev	-0.9445
PM7_Electrophilicity_ev	2.8089530174695607
OPENEYE_Name	[3-[(1,3-diaminopyrrolo[3,2-f]quinazolin-7-yl)methyl]phenyl]-morpholino-methanone
SMILES	c1cc(cc(c1)Cn2ccc3c2ccc4c3c(nc(n4)N)N)C(=O)N5CCOCC5
Canonical_SMILES	Nc1nc(N)c2c(n1)ccc1c2ccn1Cc1cccc(c1)C(=O)N1CCOCC1
InChI	1/C22H22N6O2/c23-20-19-16-6-7-28(18(16)5-4-17(19)25-22(24)26-20)13-14-2-1-3-15(12-14)21(29)27-8-10-30-11-9-27/h1-7,12H,8-11,13H2,(H4,23,24,25,26)/f/h23-24H2
InChI_3D	1S/C22H22N6O2/c23-20-19-16-6-7-28(18(16)5-4-17(19)25-22(24)26-20)13-14-2-1-3-15(12-14)21(29)27-8-10-30-11-9-27/h1-7,12H,8-11,13H2,(H4,23,24,25,26)
AuxInfo	1/1/N:1,3,2,4,5,6,8,18,19,20,21,7,22,12,11,9,13,14,10,15,17,16,27,28,23,24,26,25,29,30/E:(8,9)(10,11)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;d6;s6;s9;s2d7;d3s7;s4d10;s5d9;s10;;s11;;;s18;s19;s12;s13d16;d15s16;s8s14s22;s17s18s19;s15;s16;d17;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;s27;s28;s28;/rC:7.4745,.0878,0;8.144,.8307,0;6.492,.3001,0;2.6038,-.4989,0;3.4748,.0022,0;2.814,2.4976,0;6.8583,1.9959,0;3.817,2.5999,0;2.6012,1.5124,0;1.7358,1.0056,0;7.8409,1.7837,0;6.1789,1.2552,0;1.7371,0,0;3.4726,1.0054,0;.8679,1.5134,0;;9.018,3.0786,0;7.7358,4.2409,0;9.3884,4.7691,0;7.4297,5.1983,0;9.0823,5.7266,0;5.2015,1.4663,0;.8679,-.4978,0;0,1.0056,0;4.224,1.6775,0;8.7135,4.0311,0;.8679,2.5134,0;-.8653,-.5012,0;9.9952,2.866,0;8.1014,5.9461,0;7.6281,-.388,0;8.6327,.7251,0;6.1573,-.0714,0;2.6037,-.9989,0;3.9079,-.2477,0;2.4806,2.8702,0;6.7068,2.4724,0;4.0684,3.0321,0;7.7169,3.7412,0;7.2404,4.1731,0;9.8312,5.0013,0;9.6936,4.3731,0;6.9876,4.9648,0;7.1222,5.5926,0;9.1041,6.2261,0;9.5779,5.7929,0;5.0959,.9776,0;5.307,1.9551,0;.4349,2.7634,0;1.3009,2.7634,0;-.8646,-1.0012,0;-1.2987,-.2518,0;
Duplicates	CHEMBL5197974
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197974.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197974.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197974.sdf