CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197184_p7 (2540041)

Formula C₂₉H₃₂N₃O₇

MW 534.59

InChIKey RIBUMLPLPCBNDZ-SUQFEJPMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.79

logP 2.6842

PSA 129

MR 145.959

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.2115

PM7_Total_Energy_ev -6610.9793

PM7_Electronic_Energy_ev -61305.7844

PM7_Dipole_Debye 19.50177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10

PM7_LUMO_Energy_ev -3.554

PM7_COSMO_Area_square_ang 535.51

PM7_COSMO_Volue_cubic_ang 616.24

PM7_Electron_Affinity_ev 3.554

PM7_Ionization_Energy_ev 10

PM7_Energy_Gap_ev 6.446

PM7_Global_Hardness_ev 3.223

PM7_Global_Softness_ev 0.31026993484331367

PM7_Chemical_Potential_ev -6.777

PM7_Electronigativity_ev 6.777

PM7_Back_Donation_Energy_ev -0.80575

PM7_Electrophilicity_ev 7.124996742165684

OPENEYE_Name [4-[8-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]oxy-2,6-dimethoxy-phenyl]methyl-[2-hydroxy-1-(hydroxymethyl)-1-methyl-ethyl]ammonium

SMILES c1cc2c(c(c1)c3ccc4c(c3)OCCO4)ncnc2Oc5cc(c(c(c5)OC)C[NH2+]C(C)(CO)CO)OC

Canonical_SMILES OCC([NH2+]Cc1c(OC)cc(cc1OC)Oc1ncnc2c1cccc2c1ccc2c(c1)OCCO2)(CO)C

InChI 1/C29H31N3O7/c1-29(15-33,16-34)32-14-22-24(35-2)12-19(13-25(22)36-3)39-28-21-6-4-5-20(27(21)30-17-31-28)18-7-8-23-26(11-18)38-10-9-37-23/h4-8,11-13,17,32-34H,9-10,14-16H2,1-3H3/p+1/fC29H32N3O7/h32H/q+1

InChI_3D 1S/C29H31N3O7/c1-29(15-33,16-34)32-14-22-24(35-2)12-19(13-25(22)36-3)39-28-21-6-4-5-20(27(21)30-17-31-28)18-7-8-23-26(11-18)38-10-9-37-23/h4-8,11-13,17,32-34H,9-10,14-16H2,1-3H3/p+1

AuxInfo 1/1/N:23,24,25,1,3,2,4,5,21,22,6,7,8,26,27,28,9,11,17,12,10,13,15,18,19,16,14,20,29,30,31,32,35,36,38,39,33,34,37/E:(2,3)(12,13)(15,16)(24,25)(33,34)(35,36)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;s2;s4d6;d3s11;;d10s12;s5;s6d15;d7s8;s7d13;d8s13;s10;;s21;;;;s13;;;s23s27s28;d9s14;s9d20;s26s29;s15s21;s16s22;s27;s28;s17s20;s18s24;s19s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s32;s35;s36;s32;/rC:;.8679,-.4977,0;0,1.0056,0;-.0023,3.0176,0;-.0067,4.0231,0;1.7337,3.015,0;4.3365,-1.5003,0;3.4711,-3.0042,0;3.4735,1.0079,0;1.7371,0,0;.8679,2.5135,0;.8679,1.5135,0;5.2061,-3.0018,0;1.7358,1.0056,0;.8677,4.5196,0;1.7386,4.0166,0;3.4697,-1.999,0;5.2047,-1.9966,0;4.3393,-3.5107,0;2.6038,-.4989,0;1.7368,6.0244,0;2.6077,5.5214,0;8.6788,-4.9868,0;6.0665,-.4941,0;3.4753,-5.0119,0;6.0743,-3.498,0;7.3144,-5.3587,0;8.3069,-3.6223,0;7.8106,-4.4905,0;2.6012,1.5123,0;3.4748,.0023,0;6.9425,-3.9943,0;.863,5.5224,0;2.6047,4.5165,0;6.8181,-6.2269,0;8.8031,-2.7542,0;2.6037,-1.4989,0;6.0693,-1.4941,0;4.3407,-4.5107,0;-.4326,-.2506,0;.8677,-.9977,0;-.4337,1.2543,0;-.435,2.767,0;-.4394,4.2737,0;2.1662,2.7642,0;4.3358,-1.0003,0;3.0377,-3.2535,0;3.9064,1.258,0;1.416,6.4079,0;2.0585,6.4071,0;2.7792,5.9911,0;3.0999,5.4336,0;8.9269,-4.5527,0;8.4307,-5.4209,0;9.1129,-5.2349,0;5.5665,-.4956,0;6.0651,.0059,0;6.5665,-.4927,0;3.2247,-4.5792,0;3.7259,-5.4445,0;3.0427,-5.2625,0;5.8261,-3.9321,0;6.3224,-3.0639,0;7.7485,-5.6068,0;6.8803,-5.1106,0;7.8728,-3.3742,0;8.741,-3.8705,0;6.6943,-4.4284,0;7.07,-6.6588,0;8.5513,-2.3222,0;7.1906,-3.5602,0;

Duplicates CHEMBL5197184_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197184_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197184_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197184_p7.sdf

Formula	C₂₉H₃₂N₃O₇
MW	534.59
InChIKey	RIBUMLPLPCBNDZ-SUQFEJPMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.79
logP	2.6842
PSA	129
MR	145.959
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.2115
PM7_Total_Energy_ev	-6610.9793
PM7_Electronic_Energy_ev	-61305.7844
PM7_Dipole_Debye	19.50177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10
PM7_LUMO_Energy_ev	-3.554
PM7_COSMO_Area_square_ang	535.51
PM7_COSMO_Volue_cubic_ang	616.24
PM7_Electron_Affinity_ev	3.554
PM7_Ionization_Energy_ev	10
PM7_Energy_Gap_ev	6.446
PM7_Global_Hardness_ev	3.223
PM7_Global_Softness_ev	0.31026993484331367
PM7_Chemical_Potential_ev	-6.777
PM7_Electronigativity_ev	6.777
PM7_Back_Donation_Energy_ev	-0.80575
PM7_Electrophilicity_ev	7.124996742165684
OPENEYE_Name	[4-[8-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]oxy-2,6-dimethoxy-phenyl]methyl-[2-hydroxy-1-(hydroxymethyl)-1-methyl-ethyl]ammonium
SMILES	c1cc2c(c(c1)c3ccc4c(c3)OCCO4)ncnc2Oc5cc(c(c(c5)OC)C[NH2+]C(C)(CO)CO)OC
Canonical_SMILES	OCC([NH2+]Cc1c(OC)cc(cc1OC)Oc1ncnc2c1cccc2c1ccc2c(c1)OCCO2)(CO)C
InChI	1/C29H31N3O7/c1-29(15-33,16-34)32-14-22-24(35-2)12-19(13-25(22)36-3)39-28-21-6-4-5-20(27(21)30-17-31-28)18-7-8-23-26(11-18)38-10-9-37-23/h4-8,11-13,17,32-34H,9-10,14-16H2,1-3H3/p+1/fC29H32N3O7/h32H/q+1
InChI_3D	1S/C29H31N3O7/c1-29(15-33,16-34)32-14-22-24(35-2)12-19(13-25(22)36-3)39-28-21-6-4-5-20(27(21)30-17-31-28)18-7-8-23-26(11-18)38-10-9-37-23/h4-8,11-13,17,32-34H,9-10,14-16H2,1-3H3/p+1
AuxInfo	1/1/N:23,24,25,1,3,2,4,5,21,22,6,7,8,26,27,28,9,11,17,12,10,13,15,18,19,16,14,20,29,30,31,32,35,36,38,39,33,34,37/E:(2,3)(12,13)(15,16)(24,25)(33,34)(35,36)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;s2;s4d6;d3s11;;d10s12;s5;s6d15;d7s8;s7d13;d8s13;s10;;s21;;;;s13;;;s23s27s28;d9s14;s9d20;s26s29;s15s21;s16s22;s27;s28;s17s20;s18s24;s19s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s32;s35;s36;s32;/rC:;.8679,-.4977,0;0,1.0056,0;-.0023,3.0176,0;-.0067,4.0231,0;1.7337,3.015,0;4.3365,-1.5003,0;3.4711,-3.0042,0;3.4735,1.0079,0;1.7371,0,0;.8679,2.5135,0;.8679,1.5135,0;5.2061,-3.0018,0;1.7358,1.0056,0;.8677,4.5196,0;1.7386,4.0166,0;3.4697,-1.999,0;5.2047,-1.9966,0;4.3393,-3.5107,0;2.6038,-.4989,0;1.7368,6.0244,0;2.6077,5.5214,0;8.6788,-4.9868,0;6.0665,-.4941,0;3.4753,-5.0119,0;6.0743,-3.498,0;7.3144,-5.3587,0;8.3069,-3.6223,0;7.8106,-4.4905,0;2.6012,1.5123,0;3.4748,.0023,0;6.9425,-3.9943,0;.863,5.5224,0;2.6047,4.5165,0;6.8181,-6.2269,0;8.8031,-2.7542,0;2.6037,-1.4989,0;6.0693,-1.4941,0;4.3407,-4.5107,0;-.4326,-.2506,0;.8677,-.9977,0;-.4337,1.2543,0;-.435,2.767,0;-.4394,4.2737,0;2.1662,2.7642,0;4.3358,-1.0003,0;3.0377,-3.2535,0;3.9064,1.258,0;1.416,6.4079,0;2.0585,6.4071,0;2.7792,5.9911,0;3.0999,5.4336,0;8.9269,-4.5527,0;8.4307,-5.4209,0;9.1129,-5.2349,0;5.5665,-.4956,0;6.0651,.0059,0;6.5665,-.4927,0;3.2247,-4.5792,0;3.7259,-5.4445,0;3.0427,-5.2625,0;5.8261,-3.9321,0;6.3224,-3.0639,0;7.7485,-5.6068,0;6.8803,-5.1106,0;7.8728,-3.3742,0;8.741,-3.8705,0;6.6943,-4.4284,0;7.07,-6.6588,0;8.5513,-2.3222,0;7.1906,-3.5602,0;
Duplicates	CHEMBL5197184_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197184_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197184_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197184_p7.sdf