CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196942_p0 (2539790)

Formula C₂₂H₂₄N₄O₃

MW 392.46

InChIKey HPMJGRNXLORLHD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 3.4451

PSA 82.61

MR 116.982

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.54345

PM7_Total_Energy_ev -4655.37912

PM7_Electronic_Energy_ev -40088.46782

PM7_Dipole_Debye 2.94074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.131

PM7_LUMO_Energy_ev -1.137

PM7_COSMO_Area_square_ang 395.75

PM7_COSMO_Volue_cubic_ang 466.37

PM7_Electron_Affinity_ev 1.137

PM7_Ionization_Energy_ev 8.131

PM7_Energy_Gap_ev 6.994

PM7_Global_Hardness_ev 3.497

PM7_Global_Softness_ev 0.2859593937660852

PM7_Chemical_Potential_ev -4.634

PM7_Electronigativity_ev 4.634

PM7_Back_Donation_Energy_ev -0.87425

PM7_Electrophilicity_ev 3.070339719759794

OPENEYE_Name 3-amino-5-[2-(dimethylamino)ethyl]-8,9-dimethoxy-isoquinolino[4,3-c]quinolin-6-one

SMILES c1cc(cc2c1ncc3c2n(c(=O)c4c3cc(c(c4)OC)OC)CCN(C)C)N

Canonical_SMILES COc1cc2c(cc1OC)c1cnc3c(c1n(c2=O)CCN(C)C)cc(cc3)N

InChI 1/C22H24N4O3/c1-25(2)7-8-26-21-16-9-13(23)5-6-18(16)24-12-17(21)14-10-19(28-3)20(29-4)11-15(14)22(26)27/h5-6,9-12H,7-8,23H2,1-4H3

InChI_3D 1S/C22H24N4O3/c1-25(2)7-8-26-21-16-9-13(23)5-6-18(16)24-12-17(21)14-10-19(28-3)20(29-4)11-15(14)22(26)27/h5-6,9-12H,7-8,23H2,1-4H3

AuxInfo 1/0/N:17,18,19,20,2,1,22,21,3,4,5,6,13,8,10,7,9,11,14,15,12,16,25,23,26,24,27,28,29/E:(1,2)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4;d6s8;d5s8;s1s7;d7s9;s2d3;s4;s5d14;s10;;;;;;s21;s6d11;s12s16s21;s13;s17s18s22;d16;s14s19;s15s20;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s25;s25;/rC:.8777,-.5071,0;;.8755,1.5228,0;5.2358,1.0428,0;5.2235,3.0515,0;3.5115,.0098,0;1.7541,1.0205,0;4.3646,1.54,0;3.5013,1.0306,0;4.3609,2.5455,0;1.755,.0051,0;2.6265,1.5291,0;.0014,1.016,0;6.1038,1.5495,0;6.0953,2.5587,0;3.4803,3.0415,0;-.6589,5.3725,0;-1.5098,3.8638,0;7.8358,1.5609,0;6.9481,4.0662,0;1.0932,3.3901,0;.2222,3.8813,0;2.6335,-.4996,0;2.6175,2.5304,0;-.8647,1.5158,0;-.6489,4.3725,0;3.4694,4.0414,0;6.9731,1.0552,0;6.9569,3.0663,0;.8788,-1.0071,0;-.4332,-.2496,0;.874,2.0228,0;5.2382,.5428,0;5.2195,3.5515,0;3.946,-.2376,0;-.159,5.3775,0;-1.1589,5.3674,0;-.664,5.8725,0;-1.7641,4.2943,0;-1.2554,3.4334,0;-1.9403,3.6095,0;7.583,1.9923,0;8.0887,1.1296,0;8.2672,1.8138,0;6.4482,4.0619,0;7.4481,4.0706,0;6.9438,4.5662,0;1.3388,3.8256,0;.8476,2.9545,0;.4678,4.3168,0;-.0234,3.4458,0;-1.2977,1.2657,0;-.8649,2.0158,0;

Duplicates CHEMBL5196942_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196942_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196942_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196942_p0.sdf

Formula	C₂₂H₂₄N₄O₃
MW	392.46
InChIKey	HPMJGRNXLORLHD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	3.4451
PSA	82.61
MR	116.982
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.54345
PM7_Total_Energy_ev	-4655.37912
PM7_Electronic_Energy_ev	-40088.46782
PM7_Dipole_Debye	2.94074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.131
PM7_LUMO_Energy_ev	-1.137
PM7_COSMO_Area_square_ang	395.75
PM7_COSMO_Volue_cubic_ang	466.37
PM7_Electron_Affinity_ev	1.137
PM7_Ionization_Energy_ev	8.131
PM7_Energy_Gap_ev	6.994
PM7_Global_Hardness_ev	3.497
PM7_Global_Softness_ev	0.2859593937660852
PM7_Chemical_Potential_ev	-4.634
PM7_Electronigativity_ev	4.634
PM7_Back_Donation_Energy_ev	-0.87425
PM7_Electrophilicity_ev	3.070339719759794
OPENEYE_Name	3-amino-5-[2-(dimethylamino)ethyl]-8,9-dimethoxy-isoquinolino[4,3-c]quinolin-6-one
SMILES	c1cc(cc2c1ncc3c2n(c(=O)c4c3cc(c(c4)OC)OC)CCN(C)C)N
Canonical_SMILES	COc1cc2c(cc1OC)c1cnc3c(c1n(c2=O)CCN(C)C)cc(cc3)N
InChI	1/C22H24N4O3/c1-25(2)7-8-26-21-16-9-13(23)5-6-18(16)24-12-17(21)14-10-19(28-3)20(29-4)11-15(14)22(26)27/h5-6,9-12H,7-8,23H2,1-4H3
InChI_3D	1S/C22H24N4O3/c1-25(2)7-8-26-21-16-9-13(23)5-6-18(16)24-12-17(21)14-10-19(28-3)20(29-4)11-15(14)22(26)27/h5-6,9-12H,7-8,23H2,1-4H3
AuxInfo	1/0/N:17,18,19,20,2,1,22,21,3,4,5,6,13,8,10,7,9,11,14,15,12,16,25,23,26,24,27,28,29/E:(1,2)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4;d6s8;d5s8;s1s7;d7s9;s2d3;s4;s5d14;s10;;;;;;s21;s6d11;s12s16s21;s13;s17s18s22;d16;s14s19;s15s20;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s25;s25;/rC:.8777,-.5071,0;;.8755,1.5228,0;5.2358,1.0428,0;5.2235,3.0515,0;3.5115,.0098,0;1.7541,1.0205,0;4.3646,1.54,0;3.5013,1.0306,0;4.3609,2.5455,0;1.755,.0051,0;2.6265,1.5291,0;.0014,1.016,0;6.1038,1.5495,0;6.0953,2.5587,0;3.4803,3.0415,0;-.6589,5.3725,0;-1.5098,3.8638,0;7.8358,1.5609,0;6.9481,4.0662,0;1.0932,3.3901,0;.2222,3.8813,0;2.6335,-.4996,0;2.6175,2.5304,0;-.8647,1.5158,0;-.6489,4.3725,0;3.4694,4.0414,0;6.9731,1.0552,0;6.9569,3.0663,0;.8788,-1.0071,0;-.4332,-.2496,0;.874,2.0228,0;5.2382,.5428,0;5.2195,3.5515,0;3.946,-.2376,0;-.159,5.3775,0;-1.1589,5.3674,0;-.664,5.8725,0;-1.7641,4.2943,0;-1.2554,3.4334,0;-1.9403,3.6095,0;7.583,1.9923,0;8.0887,1.1296,0;8.2672,1.8138,0;6.4482,4.0619,0;7.4481,4.0706,0;6.9438,4.5662,0;1.3388,3.8256,0;.8476,2.9545,0;.4678,4.3168,0;-.0234,3.4458,0;-1.2977,1.2657,0;-.8649,2.0158,0;
Duplicates	CHEMBL5196942_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196942_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196942_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196942_p0.sdf