CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195005_p7 (2537672)

Formula C₂₁H₂₇N₄O₃

MW 383.47

InChIKey KILSMXDSLZBZOK-WKJNLHCRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 1.952

PSA 69.94

MR 112.33

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.42989

PM7_Total_Energy_ev -4566.02166

PM7_Electronic_Energy_ev -39639.41179

PM7_Dipole_Debye 18.67387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.076

PM7_LUMO_Energy_ev -3.789

PM7_COSMO_Area_square_ang 403.08

PM7_COSMO_Volue_cubic_ang 472.17

PM7_Electron_Affinity_ev 3.789

PM7_Ionization_Energy_ev 11.076

PM7_Energy_Gap_ev 7.287

PM7_Global_Hardness_ev 3.6435

PM7_Global_Softness_ev 0.2744613695622341

PM7_Chemical_Potential_ev -7.4325

PM7_Electronigativity_ev 7.4325

PM7_Back_Donation_Energy_ev -0.910875

PM7_Electrophilicity_ev 7.580905207904488

OPENEYE_Name dimethyl-[2-[[2-(3,4,5-trimethoxyphenyl)quinazolin-4-yl]amino]ethyl]ammonium

SMILES c1ccc2c(c1)c(nc(n2)c3cc(c(c(c3)OC)OC)OC)NCC[NH+](C)C

Canonical_SMILES COc1cc(cc(c1OC)OC)c1nc(NCC[NH+](C)C)c2c(n1)cccc2

InChI 1/C21H26N4O3/c1-25(2)11-10-22-21-15-8-6-7-9-16(15)23-20(24-21)14-12-17(26-3)19(28-5)18(13-14)27-4/h6-9,12-13H,10-11H2,1-5H3,(H,22,23,24)/p+1/fC21H27N4O3/h22,25H/q+1

InChI_3D 1S/C21H26N4O3/c1-25(2)11-10-22-21-15-8-6-7-9-16(15)23-20(24-21)14-12-17(26-3)19(28-5)18(13-14)27-4/h6-9,12-13H,10-11H2,1-5H3,(H,22,23,24)/p+1

AuxInfo 1/1/N:15,16,17,18,19,1,2,3,4,20,21,5,6,8,7,9,10,11,12,14,13,24,22,23,25,26,27,28/E:(1,2)(3,4)(12,13)(17,18)(26,27)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;d4s7;s5;d6;d10s11;s7;s8;;;;;;;s20;s9d14;d13s14;s13s20;s15s16s21;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s25;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;4.3362,2.5082,0;5.2041,1.0059,0;1.7371,0,0;4.3394,1.5082,0;1.7358,1.0056,0;5.2065,3.0111,0;6.0745,1.5088,0;6.0801,2.5139,0;2.6038,-.4989,0;3.4735,1.0079,0;-.4944,-2.1326,0;-.8605,-3.4986,0;4.3356,4.5082,0;7.8065,1.5042,0;6.9457,4.0142,0;1.7377,-1.9988,0;.8716,-2.4988,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;.0055,-2.9987,0;5.2033,4.0111,0;6.9392,1.0065,0;6.946,3.0142,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.9027,2.7574,0;5.2036,.5059,0;-.0614,-1.8827,0;-.7444,-1.6996,0;-.9274,-2.3826,0;-1.1105,-3.0656,0;-.6106,-3.9317,0;-1.2936,-3.7486,0;4.087,4.0744,0;4.5842,4.9421,0;3.9018,4.7568,0;8.0554,1.0705,0;7.5577,1.9379,0;8.2402,1.7531,0;7.4457,4.0143,0;6.4457,4.014,0;6.9455,4.5142,0;1.9876,-2.4319,0;1.4877,-1.5658,0;.6216,-2.0657,0;1.1216,-2.9318,0;3.0367,-1.7489,0;.2555,-3.4317,0;

Duplicates CHEMBL5195005_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195005_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195005_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195005_p7.sdf

Formula	C₂₁H₂₇N₄O₃
MW	383.47
InChIKey	KILSMXDSLZBZOK-WKJNLHCRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	1.952
PSA	69.94
MR	112.33
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.42989
PM7_Total_Energy_ev	-4566.02166
PM7_Electronic_Energy_ev	-39639.41179
PM7_Dipole_Debye	18.67387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.076
PM7_LUMO_Energy_ev	-3.789
PM7_COSMO_Area_square_ang	403.08
PM7_COSMO_Volue_cubic_ang	472.17
PM7_Electron_Affinity_ev	3.789
PM7_Ionization_Energy_ev	11.076
PM7_Energy_Gap_ev	7.287
PM7_Global_Hardness_ev	3.6435
PM7_Global_Softness_ev	0.2744613695622341
PM7_Chemical_Potential_ev	-7.4325
PM7_Electronigativity_ev	7.4325
PM7_Back_Donation_Energy_ev	-0.910875
PM7_Electrophilicity_ev	7.580905207904488
OPENEYE_Name	dimethyl-[2-[[2-(3,4,5-trimethoxyphenyl)quinazolin-4-yl]amino]ethyl]ammonium
SMILES	c1ccc2c(c1)c(nc(n2)c3cc(c(c(c3)OC)OC)OC)NCC[NH+](C)C
Canonical_SMILES	COc1cc(cc(c1OC)OC)c1nc(NCC[NH+](C)C)c2c(n1)cccc2
InChI	1/C21H26N4O3/c1-25(2)11-10-22-21-15-8-6-7-9-16(15)23-20(24-21)14-12-17(26-3)19(28-5)18(13-14)27-4/h6-9,12-13H,10-11H2,1-5H3,(H,22,23,24)/p+1/fC21H27N4O3/h22,25H/q+1
InChI_3D	1S/C21H26N4O3/c1-25(2)11-10-22-21-15-8-6-7-9-16(15)23-20(24-21)14-12-17(26-3)19(28-5)18(13-14)27-4/h6-9,12-13H,10-11H2,1-5H3,(H,22,23,24)/p+1
AuxInfo	1/1/N:15,16,17,18,19,1,2,3,4,20,21,5,6,8,7,9,10,11,12,14,13,24,22,23,25,26,27,28/E:(1,2)(3,4)(12,13)(17,18)(26,27)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;d4s7;s5;d6;d10s11;s7;s8;;;;;;;s20;s9d14;d13s14;s13s20;s15s16s21;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s25;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;4.3362,2.5082,0;5.2041,1.0059,0;1.7371,0,0;4.3394,1.5082,0;1.7358,1.0056,0;5.2065,3.0111,0;6.0745,1.5088,0;6.0801,2.5139,0;2.6038,-.4989,0;3.4735,1.0079,0;-.4944,-2.1326,0;-.8605,-3.4986,0;4.3356,4.5082,0;7.8065,1.5042,0;6.9457,4.0142,0;1.7377,-1.9988,0;.8716,-2.4988,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;.0055,-2.9987,0;5.2033,4.0111,0;6.9392,1.0065,0;6.946,3.0142,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.9027,2.7574,0;5.2036,.5059,0;-.0614,-1.8827,0;-.7444,-1.6996,0;-.9274,-2.3826,0;-1.1105,-3.0656,0;-.6106,-3.9317,0;-1.2936,-3.7486,0;4.087,4.0744,0;4.5842,4.9421,0;3.9018,4.7568,0;8.0554,1.0705,0;7.5577,1.9379,0;8.2402,1.7531,0;7.4457,4.0143,0;6.4457,4.014,0;6.9455,4.5142,0;1.9876,-2.4319,0;1.4877,-1.5658,0;.6216,-2.0657,0;1.1216,-2.9318,0;3.0367,-1.7489,0;.2555,-3.4317,0;
Duplicates	CHEMBL5195005_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195005_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195005_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195005_p7.sdf