CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106475_s0_t0 (6828)

Formula C₃₃H₂₉ClN₄O₃

MW 565.07

InChIKey ARABSXBGVKXIKD-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.05

logP 7.0811

PSA 93.21

MR 164.918

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.23967

PM7_Total_Energy_ev -6342.01026

PM7_Electronic_Energy_ev -64509.86012

PM7_Dipole_Debye 5.48513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.65

PM7_LUMO_Energy_ev -0.489

PM7_COSMO_Area_square_ang 533.1

PM7_COSMO_Volue_cubic_ang 673.02

PM7_Electron_Affinity_ev 0.489

PM7_Ionization_Energy_ev 8.65

PM7_Energy_Gap_ev 8.161

PM7_Global_Hardness_ev 4.0805

PM7_Global_Softness_ev 0.24506800637176818

PM7_Chemical_Potential_ev -4.5695

PM7_Electronigativity_ev 4.5695

PM7_Back_Donation_Energy_ev -1.020125

PM7_Electrophilicity_ev 2.558550453375812

OPENEYE_Name ethyl (4~{R})-4-(2-chlorophenyl)-6-methyl-2-[4-(2-methyl-3-pyridyl)phenyl]-5-(2-pyridylcarbamoyl)-1,4-dihydropyridine-3-carboxylate

SMILES c1ccc(c(c1)C2C(=C(NC(=C2C(=O)Nc3ccccn3)C)c4ccc(cc4)c5cccnc5C)C(=O)OCC)Cl

Canonical_SMILES CCOC(=O)C1=C(NC(=C([C@H]1c1ccccc1Cl)C(=O)Nc1ccccn1)C)c1ccc(cc1)c1cccnc1C

InChI 1/C33H29ClN4O3/c1-4-41-33(40)30-29(25-10-5-6-12-26(25)34)28(32(39)38-27-13-7-8-18-36-27)21(3)37-31(30)23-16-14-22(15-17-23)24-11-9-19-35-20(24)2/h5-19,29,37H,4H2,1-3H3,(H,36,38,39)/f/h38H

InChI_3D 1S/C33H29ClN4O3/c1-4-41-33(40)30-29(25-10-5-6-12-26(25)34)28(32(39)38-27-13-7-8-18-36-27)21(3)37-31(30)23-16-14-22(15-17-23)24-11-9-19-35-20(24)2/h5-19,29,37H,4H2,1-3H3,(H,36,38,39)/t29-/m1/s1

AuxInfo 1/1/N:32,30,31,33,1,2,3,4,5,11,6,12,13,7,8,9,10,15,14,21,26,16,18,17,19,20,22,25,29,24,23,27,28,41,34,35,36,37,38,39,40/E:(14,15)(16,17)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;;;d7;s8;s1;s2;s3;s5;s4;s7d8;s6s16;s9d10;d11;d12s19;d17;d13;s18;d23;;d25;s25;s24;s19s24s25;s21;s26;;s32;d14s21;d15s22;s23s26;s22s27;d27;d28;s28s33;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s36;s37;/rC:7.2507,.5,0;6.9091,-.4399,0;;-.8675,.4975,0;11.0798,5.33,0;10.2079,4.8402,0;7.6143,5.3605,0;8.4707,3.8516,0;6.7401,4.8643,0;7.5965,3.3555,0;6.612,1.2695,0;5.9188,-.612,0;.8675,.4975,0;11.0886,6.3352,0;-.8675,1.5027,0;8.4751,4.8517,0;9.3448,5.3453,0;6.7267,3.8593,0;5.6216,1.0973,0;5.27,.1557,0;9.3537,6.3504,0;.8675,1.5027,0;5.8571,3.3657,0;5.8526,2.3605,0;4.1177,2.3681,0;4.1221,3.3733,0;2.5995,1.4976,0;7.363,1.4766,0;4.983,1.8668,0;7.8433,7.2343,0;3.2568,3.8746,0;9.9581,.9614,0;9.0951,1.4665,0;10.2256,6.8505,0;0,2.0104,0;4.9918,3.8772,0;1.735,2.0001,0;2.5966,.4976,0;7.3572,.4766,0;8.232,1.9715,0;4.2848,-.0156,0;7.7433,.5856,0;7.2302,-.8232,0;0,-.5,0;-1.3001,.2469,0;11.5102,5.0756,0;10.2035,4.3402,0;7.6187,5.8605,0;8.9022,3.5991,0;6.3097,5.1188,0;7.5943,2.8555,0;6.7848,1.7387,0;5.748,-1.082,0;1.3001,.2469,0;11.5245,6.5801,0;-1.3012,1.7514,0;4.6603,1.4849,0;8.0958,7.6658,0;7.5907,6.8028,0;7.4117,7.4868,0;3.5074,4.3072,0;3.0062,3.4419,0;2.8241,4.1252,0;10.2107,1.393,0;9.7056,.5299,0;10.3897,.7089,0;8.8425,1.0349,0;9.3476,1.898,0;4.994,4.3772,0;1.7365,2.5001,0;

Duplicates CHEMBL106475_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106475_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106475_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106475_s0_t0.sdf

Formula	C₃₃H₂₉ClN₄O₃
MW	565.07
InChIKey	ARABSXBGVKXIKD-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.05
logP	7.0811
PSA	93.21
MR	164.918
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.23967
PM7_Total_Energy_ev	-6342.01026
PM7_Electronic_Energy_ev	-64509.86012
PM7_Dipole_Debye	5.48513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.65
PM7_LUMO_Energy_ev	-0.489
PM7_COSMO_Area_square_ang	533.1
PM7_COSMO_Volue_cubic_ang	673.02
PM7_Electron_Affinity_ev	0.489
PM7_Ionization_Energy_ev	8.65
PM7_Energy_Gap_ev	8.161
PM7_Global_Hardness_ev	4.0805
PM7_Global_Softness_ev	0.24506800637176818
PM7_Chemical_Potential_ev	-4.5695
PM7_Electronigativity_ev	4.5695
PM7_Back_Donation_Energy_ev	-1.020125
PM7_Electrophilicity_ev	2.558550453375812
OPENEYE_Name	ethyl (4~{R})-4-(2-chlorophenyl)-6-methyl-2-[4-(2-methyl-3-pyridyl)phenyl]-5-(2-pyridylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
SMILES	c1ccc(c(c1)C2C(=C(NC(=C2C(=O)Nc3ccccn3)C)c4ccc(cc4)c5cccnc5C)C(=O)OCC)Cl
Canonical_SMILES	CCOC(=O)C1=C(NC(=C([C@H]1c1ccccc1Cl)C(=O)Nc1ccccn1)C)c1ccc(cc1)c1cccnc1C
InChI	1/C33H29ClN4O3/c1-4-41-33(40)30-29(25-10-5-6-12-26(25)34)28(32(39)38-27-13-7-8-18-36-27)21(3)37-31(30)23-16-14-22(15-17-23)24-11-9-19-35-20(24)2/h5-19,29,37H,4H2,1-3H3,(H,36,38,39)/f/h38H
InChI_3D	1S/C33H29ClN4O3/c1-4-41-33(40)30-29(25-10-5-6-12-26(25)34)28(32(39)38-27-13-7-8-18-36-27)21(3)37-31(30)23-16-14-22(15-17-23)24-11-9-19-35-20(24)2/h5-19,29,37H,4H2,1-3H3,(H,36,38,39)/t29-/m1/s1
AuxInfo	1/1/N:32,30,31,33,1,2,3,4,5,11,6,12,13,7,8,9,10,15,14,21,26,16,18,17,19,20,22,25,29,24,23,27,28,41,34,35,36,37,38,39,40/E:(14,15)(16,17)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;;;d7;s8;s1;s2;s3;s5;s4;s7d8;s6s16;s9d10;d11;d12s19;d17;d13;s18;d23;;d25;s25;s24;s19s24s25;s21;s26;;s32;d14s21;d15s22;s23s26;s22s27;d27;d28;s28s33;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s36;s37;/rC:7.2507,.5,0;6.9091,-.4399,0;;-.8675,.4975,0;11.0798,5.33,0;10.2079,4.8402,0;7.6143,5.3605,0;8.4707,3.8516,0;6.7401,4.8643,0;7.5965,3.3555,0;6.612,1.2695,0;5.9188,-.612,0;.8675,.4975,0;11.0886,6.3352,0;-.8675,1.5027,0;8.4751,4.8517,0;9.3448,5.3453,0;6.7267,3.8593,0;5.6216,1.0973,0;5.27,.1557,0;9.3537,6.3504,0;.8675,1.5027,0;5.8571,3.3657,0;5.8526,2.3605,0;4.1177,2.3681,0;4.1221,3.3733,0;2.5995,1.4976,0;7.363,1.4766,0;4.983,1.8668,0;7.8433,7.2343,0;3.2568,3.8746,0;9.9581,.9614,0;9.0951,1.4665,0;10.2256,6.8505,0;0,2.0104,0;4.9918,3.8772,0;1.735,2.0001,0;2.5966,.4976,0;7.3572,.4766,0;8.232,1.9715,0;4.2848,-.0156,0;7.7433,.5856,0;7.2302,-.8232,0;0,-.5,0;-1.3001,.2469,0;11.5102,5.0756,0;10.2035,4.3402,0;7.6187,5.8605,0;8.9022,3.5991,0;6.3097,5.1188,0;7.5943,2.8555,0;6.7848,1.7387,0;5.748,-1.082,0;1.3001,.2469,0;11.5245,6.5801,0;-1.3012,1.7514,0;4.6603,1.4849,0;8.0958,7.6658,0;7.5907,6.8028,0;7.4117,7.4868,0;3.5074,4.3072,0;3.0062,3.4419,0;2.8241,4.1252,0;10.2107,1.393,0;9.7056,.5299,0;10.3897,.7089,0;8.8425,1.0349,0;9.3476,1.898,0;4.994,4.3772,0;1.7365,2.5001,0;
Duplicates	CHEMBL106475_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106475_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106475_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106475_s0_t0.sdf