CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197959_p7 (2540867)

Formula C₂₈H₃₀N₃O₇

MW 520.56

InChIKey AJBHJGPCBGTAIP-HTWXRCDINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 72

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 2.41

logP 2.2941

PSA 129

MR 141.114

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.51951

PM7_Total_Energy_ev -6461.38766

PM7_Electronic_Energy_ev -58629.97701

PM7_Dipole_Debye 22.69305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.956

PM7_LUMO_Energy_ev -3.422

PM7_COSMO_Area_square_ang 523.93

PM7_COSMO_Volue_cubic_ang 590

PM7_Electron_Affinity_ev 3.422

PM7_Ionization_Energy_ev 9.956

PM7_Energy_Gap_ev 6.534

PM7_Global_Hardness_ev 3.267

PM7_Global_Softness_ev 0.3060912151821243

PM7_Chemical_Potential_ev -6.689

PM7_Electronigativity_ev 6.689

PM7_Back_Donation_Energy_ev -0.81675

PM7_Electrophilicity_ev 6.8476769207223755

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)ethyl]ammonium

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

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

InChI 1/C28H29N3O7/c1-34-24-11-19(12-25(35-2)22(24)13-29-18(14-32)15-33)38-28-21-5-3-4-20(27(21)30-16-31-28)17-6-7-23-26(10-17)37-9-8-36-23/h3-7,10-12,16,18,29,32-33H,8-9,13-15H2,1-2H3/p+1/fC28H30N3O7/h29H/q+1

InChI_3D 1S/C28H29N3O7/c1-34-24-11-19(12-25(35-2)22(24)13-29-18(14-32)15-33)38-28-21-5-3-4-20(27(21)30-16-31-28)17-6-7-23-26(10-17)37-9-8-36-23/h3-7,10-12,16,18,29,32-33H,8-9,13-15H2,1-2H3/p+1

AuxInfo 1/1/N:23,24,1,3,2,4,5,21,22,6,7,8,25,26,27,9,11,28,17,12,10,13,15,18,19,16,14,20,31,29,30,34,35,37,38,32,33,36/E:(1,2)(11,12)(14,15)(24,25)(32,33)(34,35)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;s2;s4d6;d3s11;;d10s12;s5;s6d15;d7s8;s7d13;d8s13;s10;;s21;;;s13;;;s26s27;d9s14;s9d20;s25s28;s15s21;s16s22;s26;s27;s17s20;s18s23;s19s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s31;s34;s35;s31;/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;6.0665,-.4941,0;3.4753,-5.0119,0;6.0743,-3.498,0;8.3069,-3.6223,0;7.3144,-5.3587,0;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;8.8031,-2.7542,0;6.8181,-6.2269,0;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;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;8.741,-3.8705,0;7.8728,-3.3742,0;6.8803,-5.1106,0;7.7485,-5.6068,0;8.2447,-4.7387,0;6.6943,-4.4284,0;9.3031,-2.752,0;6.3181,-6.2291,0;7.1906,-3.5602,0;

Duplicates CHEMBL5197959_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197959_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197959_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197959_p7.sdf

Formula	C₂₈H₃₀N₃O₇
MW	520.56
InChIKey	AJBHJGPCBGTAIP-HTWXRCDINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	72
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	2.41
logP	2.2941
PSA	129
MR	141.114
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.51951
PM7_Total_Energy_ev	-6461.38766
PM7_Electronic_Energy_ev	-58629.97701
PM7_Dipole_Debye	22.69305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.956
PM7_LUMO_Energy_ev	-3.422
PM7_COSMO_Area_square_ang	523.93
PM7_COSMO_Volue_cubic_ang	590
PM7_Electron_Affinity_ev	3.422
PM7_Ionization_Energy_ev	9.956
PM7_Energy_Gap_ev	6.534
PM7_Global_Hardness_ev	3.267
PM7_Global_Softness_ev	0.3060912151821243
PM7_Chemical_Potential_ev	-6.689
PM7_Electronigativity_ev	6.689
PM7_Back_Donation_Energy_ev	-0.81675
PM7_Electrophilicity_ev	6.8476769207223755
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)ethyl]ammonium
SMILES	c1cc2c(c(c1)c3ccc4c(c3)OCCO4)ncnc2Oc5cc(c(c(c5)OC)C[NH2+]C(CO)CO)OC
Canonical_SMILES	OCC([NH2+]Cc1c(OC)cc(cc1OC)Oc1ncnc2c1cccc2c1ccc2c(c1)OCCO2)CO
InChI	1/C28H29N3O7/c1-34-24-11-19(12-25(35-2)22(24)13-29-18(14-32)15-33)38-28-21-5-3-4-20(27(21)30-16-31-28)17-6-7-23-26(10-17)37-9-8-36-23/h3-7,10-12,16,18,29,32-33H,8-9,13-15H2,1-2H3/p+1/fC28H30N3O7/h29H/q+1
InChI_3D	1S/C28H29N3O7/c1-34-24-11-19(12-25(35-2)22(24)13-29-18(14-32)15-33)38-28-21-5-3-4-20(27(21)30-16-31-28)17-6-7-23-26(10-17)37-9-8-36-23/h3-7,10-12,16,18,29,32-33H,8-9,13-15H2,1-2H3/p+1
AuxInfo	1/1/N:23,24,1,3,2,4,5,21,22,6,7,8,25,26,27,9,11,28,17,12,10,13,15,18,19,16,14,20,31,29,30,34,35,37,38,32,33,36/E:(1,2)(11,12)(14,15)(24,25)(32,33)(34,35)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;s2;s4d6;d3s11;;d10s12;s5;s6d15;d7s8;s7d13;d8s13;s10;;s21;;;s13;;;s26s27;d9s14;s9d20;s25s28;s15s21;s16s22;s26;s27;s17s20;s18s23;s19s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s31;s34;s35;s31;/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;6.0665,-.4941,0;3.4753,-5.0119,0;6.0743,-3.498,0;8.3069,-3.6223,0;7.3144,-5.3587,0;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;8.8031,-2.7542,0;6.8181,-6.2269,0;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;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;8.741,-3.8705,0;7.8728,-3.3742,0;6.8803,-5.1106,0;7.7485,-5.6068,0;8.2447,-4.7387,0;6.6943,-4.4284,0;9.3031,-2.752,0;6.3181,-6.2291,0;7.1906,-3.5602,0;
Duplicates	CHEMBL5197959_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197959_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197959_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197959_p7.sdf