CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197184_p0 (2540040)

Formula C₂₉H₃₁N₃O₇

MW 533.58

InChIKey RIBUMLPLPCBNDZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.79

logP 4.1013

PSA 124.42

MR 144.701

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.95379

PM7_Total_Energy_ev -6603.26175

PM7_Electronic_Energy_ev -60999.08036

PM7_Dipole_Debye 4.71288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.687

PM7_LUMO_Energy_ev -1.341

PM7_COSMO_Area_square_ang 529.26

PM7_COSMO_Volue_cubic_ang 620.25

PM7_Electron_Affinity_ev 1.341

PM7_Ionization_Energy_ev 8.687

PM7_Energy_Gap_ev 7.346

PM7_Global_Hardness_ev 3.673

PM7_Global_Softness_ev 0.27225701061802343

PM7_Chemical_Potential_ev -5.014

PM7_Electronigativity_ev 5.014

PM7_Back_Donation_Energy_ev -0.91825

PM7_Electrophilicity_ev 3.422297304655595

OPENEYE_Name 2-[[4-[8-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]oxy-2,6-dimethoxy-phenyl]methylamino]-2-methyl-propane-1,3-diol

SMILES c1cc2c(c(c1)c3ccc4c(c3)OCCO4)ncnc2Oc5cc(c(c(c5)OC)CNC(C)(CO)CO)OC

Canonical_SMILES OCC(NCc1c(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

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

AuxInfo 1/0/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)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;9.3213,-3.359,0;6.0665,-.4941,0;3.4753,-5.0119,0;6.7254,-3.8702,0;8.9612,-4.7266,0;7.9537,-2.9989,0;8.4574,-3.8627,0;2.6012,1.5123,0;3.4748,.0023,0;7.5936,-4.3665,0;.863,5.5224,0;2.6047,4.5165,0;9.4649,-5.5904,0;7.45,-2.135,0;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;9.0694,-2.9271,0;9.5732,-3.7909,0;9.7532,-3.1071,0;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;6.9735,-3.4361,0;6.4773,-4.3043,0;9.3931,-4.4747,0;8.5293,-4.9784,0;8.3856,-2.747,0;7.5218,-3.2507,0;7.5958,-4.8665,0;9.9649,-5.5883,0;7.6981,-1.7009,0;

Duplicates CHEMBL5197184_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197184_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197184_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197184_p0.sdf

Formula	C₂₉H₃₁N₃O₇
MW	533.58
InChIKey	RIBUMLPLPCBNDZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.79
logP	4.1013
PSA	124.42
MR	144.701
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.95379
PM7_Total_Energy_ev	-6603.26175
PM7_Electronic_Energy_ev	-60999.08036
PM7_Dipole_Debye	4.71288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.687
PM7_LUMO_Energy_ev	-1.341
PM7_COSMO_Area_square_ang	529.26
PM7_COSMO_Volue_cubic_ang	620.25
PM7_Electron_Affinity_ev	1.341
PM7_Ionization_Energy_ev	8.687
PM7_Energy_Gap_ev	7.346
PM7_Global_Hardness_ev	3.673
PM7_Global_Softness_ev	0.27225701061802343
PM7_Chemical_Potential_ev	-5.014
PM7_Electronigativity_ev	5.014
PM7_Back_Donation_Energy_ev	-0.91825
PM7_Electrophilicity_ev	3.422297304655595
OPENEYE_Name	2-[[4-[8-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]oxy-2,6-dimethoxy-phenyl]methylamino]-2-methyl-propane-1,3-diol
SMILES	c1cc2c(c(c1)c3ccc4c(c3)OCCO4)ncnc2Oc5cc(c(c(c5)OC)CNC(C)(CO)CO)OC
Canonical_SMILES	OCC(NCc1c(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
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
AuxInfo	1/0/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)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;9.3213,-3.359,0;6.0665,-.4941,0;3.4753,-5.0119,0;6.7254,-3.8702,0;8.9612,-4.7266,0;7.9537,-2.9989,0;8.4574,-3.8627,0;2.6012,1.5123,0;3.4748,.0023,0;7.5936,-4.3665,0;.863,5.5224,0;2.6047,4.5165,0;9.4649,-5.5904,0;7.45,-2.135,0;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;9.0694,-2.9271,0;9.5732,-3.7909,0;9.7532,-3.1071,0;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;6.9735,-3.4361,0;6.4773,-4.3043,0;9.3931,-4.4747,0;8.5293,-4.9784,0;8.3856,-2.747,0;7.5218,-3.2507,0;7.5958,-4.8665,0;9.9649,-5.5883,0;7.6981,-1.7009,0;
Duplicates	CHEMBL5197184_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197184_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197184_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197184_p0.sdf