CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196942_p7 (2539791)

Formula C₂₂H₂₅N₄O₃

MW 393.46

InChIKey HPMJGRNXLORLHD-XMGVUWFANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 2.028

PSA 83.81

MR 118.24

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.12056

PM7_Total_Energy_ev -4662.55385

PM7_Electronic_Energy_ev -40560.26178

PM7_Dipole_Debye 19.59474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.769

PM7_LUMO_Energy_ev -3.795

PM7_COSMO_Area_square_ang 400.35

PM7_COSMO_Volue_cubic_ang 466.7

PM7_Electron_Affinity_ev 3.795

PM7_Ionization_Energy_ev 10.769

PM7_Energy_Gap_ev 6.974

PM7_Global_Hardness_ev 3.487

PM7_Global_Softness_ev 0.28677946659019216

PM7_Chemical_Potential_ev -7.282

PM7_Electronigativity_ev 7.282

PM7_Back_Donation_Energy_ev -0.87175

PM7_Electrophilicity_ev 7.603602523659306

OPENEYE_Name 2-(3-amino-8,9-dimethoxy-6-oxo-isoquinolino[4,3-c]quinolin-5-yl)ethyl-dimethyl-ammonium

SMILES c1cc(cc2c1ncc3c2n(c(=O)c4c3cc(c(c4)OC)OC)CC[NH+](C)C)N

Canonical_SMILES COc1cc2c(cc1OC)c1cnc3c(c1n(c2=O)CC[NH+](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/p+1/fC22H25N4O3/h25H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;-.1576,5.2436,0;-1.5199,4.8638,0;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;-.5931,5.4892,0;.2779,4.9979,0;.088,5.6791,0;-1.2743,5.2993,0;-1.7655,4.4283,0;-1.9554,5.1094,0;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;.8476,2.9545,0;1.3388,3.8256,0;.4678,4.3168,0;-.0234,3.4458,0;-1.2977,1.2657,0;-.8649,2.0158,0;-.8945,3.937,0;

Duplicates CHEMBL5196942_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196942_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196942_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196942_p7.sdf

Formula	C₂₂H₂₅N₄O₃
MW	393.46
InChIKey	HPMJGRNXLORLHD-XMGVUWFANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	2.028
PSA	83.81
MR	118.24
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.12056
PM7_Total_Energy_ev	-4662.55385
PM7_Electronic_Energy_ev	-40560.26178
PM7_Dipole_Debye	19.59474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.769
PM7_LUMO_Energy_ev	-3.795
PM7_COSMO_Area_square_ang	400.35
PM7_COSMO_Volue_cubic_ang	466.7
PM7_Electron_Affinity_ev	3.795
PM7_Ionization_Energy_ev	10.769
PM7_Energy_Gap_ev	6.974
PM7_Global_Hardness_ev	3.487
PM7_Global_Softness_ev	0.28677946659019216
PM7_Chemical_Potential_ev	-7.282
PM7_Electronigativity_ev	7.282
PM7_Back_Donation_Energy_ev	-0.87175
PM7_Electrophilicity_ev	7.603602523659306
OPENEYE_Name	2-(3-amino-8,9-dimethoxy-6-oxo-isoquinolino[4,3-c]quinolin-5-yl)ethyl-dimethyl-ammonium
SMILES	c1cc(cc2c1ncc3c2n(c(=O)c4c3cc(c(c4)OC)OC)CC[NH+](C)C)N
Canonical_SMILES	COc1cc2c(cc1OC)c1cnc3c(c1n(c2=O)CC[NH+](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/p+1/fC22H25N4O3/h25H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;-.1576,5.2436,0;-1.5199,4.8638,0;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;-.5931,5.4892,0;.2779,4.9979,0;.088,5.6791,0;-1.2743,5.2993,0;-1.7655,4.4283,0;-1.9554,5.1094,0;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;.8476,2.9545,0;1.3388,3.8256,0;.4678,4.3168,0;-.0234,3.4458,0;-1.2977,1.2657,0;-.8649,2.0158,0;-.8945,3.937,0;
Duplicates	CHEMBL5196942_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196942_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196942_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196942_p7.sdf