CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192299_p0 (2534671)

Formula C₂₅H₂₅N₃O₄

MW 431.49

InChIKey DJRSMMDIWKDSFJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 4.5791

PSA 85.73

MR 123.017

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.86879

PM7_Total_Energy_ev -5145.57423

PM7_Electronic_Energy_ev -43735.80971

PM7_Dipole_Debye 3.25257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.98

PM7_LUMO_Energy_ev -1.348

PM7_COSMO_Area_square_ang 456

PM7_COSMO_Volue_cubic_ang 510.3

PM7_Electron_Affinity_ev 1.348

PM7_Ionization_Energy_ev 8.98

PM7_Energy_Gap_ev 7.632

PM7_Global_Hardness_ev 3.816

PM7_Global_Softness_ev 0.2620545073375262

PM7_Chemical_Potential_ev -5.164

PM7_Electronigativity_ev 5.164

PM7_Back_Donation_Energy_ev -0.954

PM7_Electrophilicity_ev 3.494090146750524

OPENEYE_Name 2-[[2,6-dimethoxy-4-(8-phenylquinazolin-4-yl)oxy-phenyl]methylamino]ethanol

SMILES c1ccc(cc1)c2cccc3c2ncnc3Oc4cc(c(c(c4)OC)CNCCO)OC

Canonical_SMILES OCCNCc1c(OC)cc(cc1OC)Oc1ncnc2c1cccc2c1ccccc1

InChI 1/C25H25N3O4/c1-30-22-13-18(14-23(31-2)21(22)15-26-11-12-29)32-25-20-10-6-9-19(24(20)27-16-28-25)17-7-4-3-5-8-17/h3-10,13-14,16,26,29H,11-12,15H2,1-2H3

InChI_3D 1S/C25H25N3O4/c1-30-22-13-18(14-23(31-2)21(22)15-26-11-12-29)32-25-20-10-6-9-19(24(20)27-16-28-25)17-7-4-3-5-8-17/h3-10,13-14,16,26,29H,11-12,15H2,1-2H3

AuxInfo 1/0/N:21,22,1,2,3,4,6,7,8,5,24,25,9,10,23,11,13,17,14,12,15,18,19,16,20,28,26,27,29,31,32,30/E:(1,2)(4,5)(7,8)(13,14)(22,23)(30,31)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;;s5;d6s7;d8s13;;d12s14;d9s10;s9d15;d10s15;s12;;;s15;;s24;d11s16;s11d20;s23s24;s25;s17s20;s18s21;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s28;s29;/rC:.8679,4.5239,0;1.7354,4.0264,0;.0004,4.0264,0;;.8679,-.4977,0;1.7354,3.0212,0;.0004,3.0212,0;0,1.0056,0;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;3.4697,-1.999,0;5.2047,-1.9966,0;4.3393,-3.5107,0;2.6038,-.4989,0;6.0665,-.4941,0;3.4753,-5.0119,0;6.0743,-3.498,0;6.9468,-4.9943,0;6.9511,-5.9943,0;2.6012,1.5123,0;3.4748,.0023,0;6.9425,-3.9943,0;6.9554,-6.9942,0;2.6037,-1.4989,0;6.0693,-1.4941,0;4.3407,-4.5107,0;.8679,5.0239,0;2.1681,4.277,0;-.4322,4.277,0;-.4326,-.2506,0;.8677,-.9977,0;2.1691,2.7725,0;-.4333,2.7725,0;-.4337,1.2543,0;4.3358,-1.0003,0;3.0377,-3.2535,0;3.9064,1.258,0;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;7.4468,-4.9921,0;6.4468,-4.9964,0;6.4511,-5.9964,0;7.4511,-5.9921,0;7.3744,-3.7424,0;6.5235,-7.2461,0;

Duplicates CHEMBL5192299_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192299_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192299_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192299_p0.sdf

Formula	C₂₅H₂₅N₃O₄
MW	431.49
InChIKey	DJRSMMDIWKDSFJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	4.5791
PSA	85.73
MR	123.017
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.86879
PM7_Total_Energy_ev	-5145.57423
PM7_Electronic_Energy_ev	-43735.80971
PM7_Dipole_Debye	3.25257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.98
PM7_LUMO_Energy_ev	-1.348
PM7_COSMO_Area_square_ang	456
PM7_COSMO_Volue_cubic_ang	510.3
PM7_Electron_Affinity_ev	1.348
PM7_Ionization_Energy_ev	8.98
PM7_Energy_Gap_ev	7.632
PM7_Global_Hardness_ev	3.816
PM7_Global_Softness_ev	0.2620545073375262
PM7_Chemical_Potential_ev	-5.164
PM7_Electronigativity_ev	5.164
PM7_Back_Donation_Energy_ev	-0.954
PM7_Electrophilicity_ev	3.494090146750524
OPENEYE_Name	2-[[2,6-dimethoxy-4-(8-phenylquinazolin-4-yl)oxy-phenyl]methylamino]ethanol
SMILES	c1ccc(cc1)c2cccc3c2ncnc3Oc4cc(c(c(c4)OC)CNCCO)OC
Canonical_SMILES	OCCNCc1c(OC)cc(cc1OC)Oc1ncnc2c1cccc2c1ccccc1
InChI	1/C25H25N3O4/c1-30-22-13-18(14-23(31-2)21(22)15-26-11-12-29)32-25-20-10-6-9-19(24(20)27-16-28-25)17-7-4-3-5-8-17/h3-10,13-14,16,26,29H,11-12,15H2,1-2H3
InChI_3D	1S/C25H25N3O4/c1-30-22-13-18(14-23(31-2)21(22)15-26-11-12-29)32-25-20-10-6-9-19(24(20)27-16-28-25)17-7-4-3-5-8-17/h3-10,13-14,16,26,29H,11-12,15H2,1-2H3
AuxInfo	1/0/N:21,22,1,2,3,4,6,7,8,5,24,25,9,10,23,11,13,17,14,12,15,18,19,16,20,28,26,27,29,31,32,30/E:(1,2)(4,5)(7,8)(13,14)(22,23)(30,31)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;;s5;d6s7;d8s13;;d12s14;d9s10;s9d15;d10s15;s12;;;s15;;s24;d11s16;s11d20;s23s24;s25;s17s20;s18s21;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s28;s29;/rC:.8679,4.5239,0;1.7354,4.0264,0;.0004,4.0264,0;;.8679,-.4977,0;1.7354,3.0212,0;.0004,3.0212,0;0,1.0056,0;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;3.4697,-1.999,0;5.2047,-1.9966,0;4.3393,-3.5107,0;2.6038,-.4989,0;6.0665,-.4941,0;3.4753,-5.0119,0;6.0743,-3.498,0;6.9468,-4.9943,0;6.9511,-5.9943,0;2.6012,1.5123,0;3.4748,.0023,0;6.9425,-3.9943,0;6.9554,-6.9942,0;2.6037,-1.4989,0;6.0693,-1.4941,0;4.3407,-4.5107,0;.8679,5.0239,0;2.1681,4.277,0;-.4322,4.277,0;-.4326,-.2506,0;.8677,-.9977,0;2.1691,2.7725,0;-.4333,2.7725,0;-.4337,1.2543,0;4.3358,-1.0003,0;3.0377,-3.2535,0;3.9064,1.258,0;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;7.4468,-4.9921,0;6.4468,-4.9964,0;6.4511,-5.9964,0;7.4511,-5.9921,0;7.3744,-3.7424,0;6.5235,-7.2461,0;
Duplicates	CHEMBL5192299_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192299_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192299_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192299_p0.sdf