CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185352_p7 (2527131)

Formula C₂₂H₂₉N₄O₃

MW 397.5

InChIKey INHZYTUFRWLULJ-OXWCEEHANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 4

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 3.84

logP 2.3421

PSA 69.94

MR 117.137

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.04901

PM7_Total_Energy_ev -4716.06546

PM7_Electronic_Energy_ev -42611.93555

PM7_Dipole_Debye 17.09764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.049

PM7_LUMO_Energy_ev -3.621

PM7_COSMO_Area_square_ang 410.68

PM7_COSMO_Volue_cubic_ang 496.33

PM7_Electron_Affinity_ev 3.621

PM7_Ionization_Energy_ev 11.049

PM7_Energy_Gap_ev 7.428

PM7_Global_Hardness_ev 3.714

PM7_Global_Softness_ev 0.2692514808831449

PM7_Chemical_Potential_ev -7.335

PM7_Electronigativity_ev 7.335

PM7_Back_Donation_Energy_ev -0.9285

PM7_Electrophilicity_ev 7.243164378029079

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

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

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

InChI 1/C22H28N4O3/c1-26(2)12-8-11-23-22-16-9-6-7-10-17(16)24-21(25-22)15-13-18(27-3)20(29-5)19(14-15)28-4/h6-7,9-10,13-14H,8,11-12H2,1-5H3,(H,23,24,25)/p+1/fC22H29N4O3/h23,26H/q+1

InChI_3D 1S/C22H28N4O3/c1-26(2)12-8-11-23-22-16-9-6-7-10-17(16)24-21(25-22)15-13-18(27-3)20(29-5)19(14-15)28-4/h6-7,9-10,13-14H,8,11-12H2,1-5H3,(H,23,24,25)/p+1

AuxInfo 1/1/N:15,16,17,18,19,1,2,20,3,4,21,22,5,6,8,7,9,10,11,12,14,13,25,23,24,26,27,28,29/E:(1,2)(3,4)(13,14)(18,19)(27,28)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;d4s7;s5;d6;d10s11;s7;s8;;;;;;;s20;s20;s9d14;d13s14;s13s21;s15s16s22;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;s22;s22;s25;s26;/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;-1.3605,-3.3826,0;-.3607,-5.1147,0;4.3356,4.5082,0;7.8065,1.5042,0;6.9457,4.0142,0;.8715,-3.2488,0;1.7376,-2.7488,0;.0055,-3.7487,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;-.8606,-4.2486,0;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;-.9275,-3.1326,0;-1.7936,-3.6325,0;-1.6105,-2.9495,0;-.7937,-5.3647,0;-.1107,-5.5477,0;.0724,-4.8647,0;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;.6216,-2.8157,0;1.1215,-3.6818,0;1.9876,-3.1819,0;1.4876,-2.3158,0;-.2445,-3.3157,0;.2554,-4.1817,0;3.0367,-2.4989,0;-1.2936,-4.4986,0;

Duplicates CHEMBL5185352_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185352_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185352_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185352_p7.sdf

Formula	C₂₂H₂₉N₄O₃
MW	397.5
InChIKey	INHZYTUFRWLULJ-OXWCEEHANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	4
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	3.84
logP	2.3421
PSA	69.94
MR	117.137
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.04901
PM7_Total_Energy_ev	-4716.06546
PM7_Electronic_Energy_ev	-42611.93555
PM7_Dipole_Debye	17.09764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.049
PM7_LUMO_Energy_ev	-3.621
PM7_COSMO_Area_square_ang	410.68
PM7_COSMO_Volue_cubic_ang	496.33
PM7_Electron_Affinity_ev	3.621
PM7_Ionization_Energy_ev	11.049
PM7_Energy_Gap_ev	7.428
PM7_Global_Hardness_ev	3.714
PM7_Global_Softness_ev	0.2692514808831449
PM7_Chemical_Potential_ev	-7.335
PM7_Electronigativity_ev	7.335
PM7_Back_Donation_Energy_ev	-0.9285
PM7_Electrophilicity_ev	7.243164378029079
OPENEYE_Name	dimethyl-[3-[[2-(3,4,5-trimethoxyphenyl)quinazolin-4-yl]amino]propyl]ammonium
SMILES	c1ccc2c(c1)c(nc(n2)c3cc(c(c(c3)OC)OC)OC)NCCC[NH+](C)C
Canonical_SMILES	COc1cc(cc(c1OC)OC)c1nc(NCCC[NH+](C)C)c2c(n1)cccc2
InChI	1/C22H28N4O3/c1-26(2)12-8-11-23-22-16-9-6-7-10-17(16)24-21(25-22)15-13-18(27-3)20(29-5)19(14-15)28-4/h6-7,9-10,13-14H,8,11-12H2,1-5H3,(H,23,24,25)/p+1/fC22H29N4O3/h23,26H/q+1
InChI_3D	1S/C22H28N4O3/c1-26(2)12-8-11-23-22-16-9-6-7-10-17(16)24-21(25-22)15-13-18(27-3)20(29-5)19(14-15)28-4/h6-7,9-10,13-14H,8,11-12H2,1-5H3,(H,23,24,25)/p+1
AuxInfo	1/1/N:15,16,17,18,19,1,2,20,3,4,21,22,5,6,8,7,9,10,11,12,14,13,25,23,24,26,27,28,29/E:(1,2)(3,4)(13,14)(18,19)(27,28)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;d4s7;s5;d6;d10s11;s7;s8;;;;;;;s20;s20;s9d14;d13s14;s13s21;s15s16s22;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;s22;s22;s25;s26;/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;-1.3605,-3.3826,0;-.3607,-5.1147,0;4.3356,4.5082,0;7.8065,1.5042,0;6.9457,4.0142,0;.8715,-3.2488,0;1.7376,-2.7488,0;.0055,-3.7487,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;-.8606,-4.2486,0;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;-.9275,-3.1326,0;-1.7936,-3.6325,0;-1.6105,-2.9495,0;-.7937,-5.3647,0;-.1107,-5.5477,0;.0724,-4.8647,0;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;.6216,-2.8157,0;1.1215,-3.6818,0;1.9876,-3.1819,0;1.4876,-2.3158,0;-.2445,-3.3157,0;.2554,-4.1817,0;3.0367,-2.4989,0;-1.2936,-4.4986,0;
Duplicates	CHEMBL5185352_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185352_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185352_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185352_p7.sdf