CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185648 (2527446)

Formula C₃₂H₂₇NO₂

MW 457.57

InChIKey WMFAZIPVGVGNIJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 8.11

logP 7.882

PSA 31.35

MR 142.033

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.25532

PM7_Total_Energy_ev -5069.88921

PM7_Electronic_Energy_ev -47998.12625

PM7_Dipole_Debye 3.60003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.141

PM7_LUMO_Energy_ev -0.47

PM7_COSMO_Area_square_ang 469.78

PM7_COSMO_Volue_cubic_ang 581.97

PM7_Electron_Affinity_ev 0.47

PM7_Ionization_Energy_ev 9.141

PM7_Energy_Gap_ev 8.671

PM7_Global_Hardness_ev 4.3355

PM7_Global_Softness_ev 0.23065390381732212

PM7_Chemical_Potential_ev -4.8055

PM7_Electronigativity_ev 4.8055

PM7_Back_Donation_Energy_ev -1.083875

PM7_Electrophilicity_ev 2.6632257236766232

OPENEYE_Name 3-(3,4-dibenzyloxyphenyl)-4-(p-tolyl)pyridine

SMILES c1ccc(cc1)COc2ccc(cc2OCc3ccccc3)c4cnccc4c5ccc(cc5)C

Canonical_SMILES Cc1ccc(cc1)c1ccncc1c1ccc(c(c1)OCc1ccccc1)OCc1ccccc1

InChI 1/C32H27NO2/c1-24-12-14-27(15-13-24)29-18-19-33-21-30(29)28-16-17-31(34-22-25-8-4-2-5-9-25)32(20-28)35-23-26-10-6-3-7-11-26/h2-21H,22-23H2,1H3

InChI_3D 1S/C32H27NO2/c1-24-12-14-27(15-13-24)29-18-19-33-21-30(29)28-16-17-31(34-22-25-8-4-2-5-9-25)32(20-28)35-23-26-10-6-3-7-11-26/h2-21H,22-23H2,1H3

AuxInfo 1/0/N:30,1,2,3,4,5,6,10,11,12,13,14,15,7,8,9,16,17,19,18,20,31,32,25,26,27,21,22,23,24,28,29,33,34,35/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;s3;d4;s5;d6;d7;s8;d9;;;d17;;s7d8;s9d18;s17s21;s20s22d23;s14d15;d10s11;d12s13;s16;s18d28;s25;s26;s27;s19d20;s28s31;s29s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s30;s30;s30;s31;s31;s32;s32;/rC:7.8025,.509,0;6.0734,-4.5219,0;7.8083,-.491,0;6.9364,1.009,0;5.2088,-5.0244,0;6.0763,-3.5218,0;.8675,-2.2475,0;-.8675,-2.2475,0;2.6003,.4937,0;6.9393,-.9961,0;6.0674,.5038,0;4.3383,-4.5218,0;5.2058,-3.0192,0;.8675,-3.2527,0;-.8675,-3.2527,0;3.4678,-.0038,0;-.8675,.4975,0;1.7328,-1.009,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1.75,0;1.7328,-.0038,0;;.8675,.4975,0;0,-3.7604,0;6.0644,-.5013,0;4.3324,-3.5167,0;3.4678,-1.009,0;2.6003,-1.5167,0;0,-4.7604,0;5.1998,-1.0038,0;3.4663,-3.0167,0;0,2.0104,0;4.3353,-1.5064,0;2.6003,-2.5167,0;8.2347,.7603,0;6.5064,-4.7719,0;8.2424,-.7391,0;6.9356,1.509,0;5.2095,-5.5244,0;6.5097,-3.2725,0;1.3001,-1.9969,0;-1.3001,-1.9969,0;2.6003,.9937,0;6.9422,-1.4961,0;5.6343,.7538,0;3.906,-4.7731,0;5.2073,-2.5192,0;1.3012,-3.5014,0;-1.3012,-3.5014,0;3.9004,.2469,0;-1.3001,.2469,0;1.2991,-1.2577,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-4.7604,0;-.5,-4.7604,0;0,-5.2604,0;5.4511,-1.4361,0;4.9486,-.5716,0;3.2163,-3.4497,0;3.7163,-2.5836,0;

Duplicates CHEMBL5185648

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185648.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185648.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185648.sdf

Formula	C₃₂H₂₇NO₂
MW	457.57
InChIKey	WMFAZIPVGVGNIJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	8.11
logP	7.882
PSA	31.35
MR	142.033
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.25532
PM7_Total_Energy_ev	-5069.88921
PM7_Electronic_Energy_ev	-47998.12625
PM7_Dipole_Debye	3.60003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.141
PM7_LUMO_Energy_ev	-0.47
PM7_COSMO_Area_square_ang	469.78
PM7_COSMO_Volue_cubic_ang	581.97
PM7_Electron_Affinity_ev	0.47
PM7_Ionization_Energy_ev	9.141
PM7_Energy_Gap_ev	8.671
PM7_Global_Hardness_ev	4.3355
PM7_Global_Softness_ev	0.23065390381732212
PM7_Chemical_Potential_ev	-4.8055
PM7_Electronigativity_ev	4.8055
PM7_Back_Donation_Energy_ev	-1.083875
PM7_Electrophilicity_ev	2.6632257236766232
OPENEYE_Name	3-(3,4-dibenzyloxyphenyl)-4-(p-tolyl)pyridine
SMILES	c1ccc(cc1)COc2ccc(cc2OCc3ccccc3)c4cnccc4c5ccc(cc5)C
Canonical_SMILES	Cc1ccc(cc1)c1ccncc1c1ccc(c(c1)OCc1ccccc1)OCc1ccccc1
InChI	1/C32H27NO2/c1-24-12-14-27(15-13-24)29-18-19-33-21-30(29)28-16-17-31(34-22-25-8-4-2-5-9-25)32(20-28)35-23-26-10-6-3-7-11-26/h2-21H,22-23H2,1H3
InChI_3D	1S/C32H27NO2/c1-24-12-14-27(15-13-24)29-18-19-33-21-30(29)28-16-17-31(34-22-25-8-4-2-5-9-25)32(20-28)35-23-26-10-6-3-7-11-26/h2-21H,22-23H2,1H3
AuxInfo	1/0/N:30,1,2,3,4,5,6,10,11,12,13,14,15,7,8,9,16,17,19,18,20,31,32,25,26,27,21,22,23,24,28,29,33,34,35/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;s3;d4;s5;d6;d7;s8;d9;;;d17;;s7d8;s9d18;s17s21;s20s22d23;s14d15;d10s11;d12s13;s16;s18d28;s25;s26;s27;s19d20;s28s31;s29s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s30;s30;s30;s31;s31;s32;s32;/rC:7.8025,.509,0;6.0734,-4.5219,0;7.8083,-.491,0;6.9364,1.009,0;5.2088,-5.0244,0;6.0763,-3.5218,0;.8675,-2.2475,0;-.8675,-2.2475,0;2.6003,.4937,0;6.9393,-.9961,0;6.0674,.5038,0;4.3383,-4.5218,0;5.2058,-3.0192,0;.8675,-3.2527,0;-.8675,-3.2527,0;3.4678,-.0038,0;-.8675,.4975,0;1.7328,-1.009,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1.75,0;1.7328,-.0038,0;;.8675,.4975,0;0,-3.7604,0;6.0644,-.5013,0;4.3324,-3.5167,0;3.4678,-1.009,0;2.6003,-1.5167,0;0,-4.7604,0;5.1998,-1.0038,0;3.4663,-3.0167,0;0,2.0104,0;4.3353,-1.5064,0;2.6003,-2.5167,0;8.2347,.7603,0;6.5064,-4.7719,0;8.2424,-.7391,0;6.9356,1.509,0;5.2095,-5.5244,0;6.5097,-3.2725,0;1.3001,-1.9969,0;-1.3001,-1.9969,0;2.6003,.9937,0;6.9422,-1.4961,0;5.6343,.7538,0;3.906,-4.7731,0;5.2073,-2.5192,0;1.3012,-3.5014,0;-1.3012,-3.5014,0;3.9004,.2469,0;-1.3001,.2469,0;1.2991,-1.2577,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-4.7604,0;-.5,-4.7604,0;0,-5.2604,0;5.4511,-1.4361,0;4.9486,-.5716,0;3.2163,-3.4497,0;3.7163,-2.5836,0;
Duplicates	CHEMBL5185648
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185648.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185648.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185648.sdf