CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106475_s0_t1 (6829)

Formula C₃₃H₂₉ClN₄O₃

MW 565.07

InChIKey ZRCXHDCUTWWOBA-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 2

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.77

logP 6.2925

PSA 93.54

MR 164.895

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.30127

PM7_Total_Energy_ev -6341.70657

PM7_Electronic_Energy_ev -65100.4469

PM7_Dipole_Debye 1.0743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.285

PM7_LUMO_Energy_ev -1.134

PM7_COSMO_Area_square_ang 523.82

PM7_COSMO_Volue_cubic_ang 678.44

PM7_Electron_Affinity_ev 1.134

PM7_Ionization_Energy_ev 9.285

PM7_Energy_Gap_ev 8.151

PM7_Global_Hardness_ev 4.0755

PM7_Global_Softness_ev 0.245368666421298

PM7_Chemical_Potential_ev -5.2095

PM7_Electronigativity_ev 5.2095

PM7_Back_Donation_Energy_ev -1.018875

PM7_Electrophilicity_ev 3.3295166543982333

OPENEYE_Name ethyl (3~{S},4~{S})-4-(2-chlorophenyl)-6-methyl-2-[4-(2-methyl-3-pyridyl)phenyl]-5-(2-pyridylcarbamoyl)-3,4-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)[C@@H]1C(=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/h5-19,29-30H,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/h5-19,29-30H,4H2,1-3H3,(H,36,38,39)/t29-,30+/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;s23;;d25;s25;s24;s19s24s25;s21;s26;;s32;d14s21;d15s22;d23s26;s22s27;d27;d28;s28s33;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s37;/rC:2.3195,7.8501,0;1.3358,8.03,0;;-.8675,.4975,0;10.1991,6.8811,0;9.3316,6.3836,0;6.7335,6.8811,0;7.6032,5.3798,0;5.8637,6.3773,0;6.7334,4.876,0;2.661,6.9102,0;.687,7.2622,0;.8675,.4975,0;10.1991,7.8863,0;-.8675,1.5027,0;7.5988,6.3799,0;8.4641,6.8811,0;5.8592,5.3721,0;2.0122,6.1424,0;1.0219,6.3145,0;8.4641,7.8863,0;.8675,1.5027,0;4.345,4.4949,0;3.4752,4.9988,0;2.6054,3.4976,0;3.4752,2.9937,0;1.7379,3.0001,0;4.1184,5.7645,0;2.6098,4.4976,0;7.5966,8.3838,0;3.4674,1.2437,0;5.0633,8.2358,0;4.4201,7.4701,0;9.3316,8.394,0;0,2.0104,0;4.3494,3.4898,0;1.735,2.0001,0;.8734,3.5027,0;5.1031,5.5904,0;3.7769,6.7044,0;.3764,5.5507,0;2.6422,8.232,0;1.1671,8.5007,0;0,-.5,0;-1.3001,.2469,0;10.6318,6.6305,0;9.3316,5.8836,0;6.7335,7.3811,0;8.0369,5.1311,0;5.4311,6.6279,0;6.7356,4.376,0;3.1532,6.8223,0;.1952,7.3522,0;1.3001,.2469,0;10.6329,8.135,0;-1.3012,1.7514,0;3.1536,5.3817,0;2.1172,4.412,0;7.8454,8.8175,0;7.3479,7.95,0;7.1629,8.6325,0;2.9674,1.2459,0;3.9674,1.2415,0;3.4652,.7437,0;4.6804,8.5574,0;5.4461,7.9142,0;5.3849,8.6187,0;4.8029,7.1485,0;4.0372,7.7917,0;2.1673,1.7489,0;

Duplicates CHEMBL106475_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106475_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106475_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106475_s0_t1.sdf

Formula	C₃₃H₂₉ClN₄O₃
MW	565.07
InChIKey	ZRCXHDCUTWWOBA-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	2
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.77
logP	6.2925
PSA	93.54
MR	164.895
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.30127
PM7_Total_Energy_ev	-6341.70657
PM7_Electronic_Energy_ev	-65100.4469
PM7_Dipole_Debye	1.0743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.285
PM7_LUMO_Energy_ev	-1.134
PM7_COSMO_Area_square_ang	523.82
PM7_COSMO_Volue_cubic_ang	678.44
PM7_Electron_Affinity_ev	1.134
PM7_Ionization_Energy_ev	9.285
PM7_Energy_Gap_ev	8.151
PM7_Global_Hardness_ev	4.0755
PM7_Global_Softness_ev	0.245368666421298
PM7_Chemical_Potential_ev	-5.2095
PM7_Electronigativity_ev	5.2095
PM7_Back_Donation_Energy_ev	-1.018875
PM7_Electrophilicity_ev	3.3295166543982333
OPENEYE_Name	ethyl (3~{S},4~{S})-4-(2-chlorophenyl)-6-methyl-2-[4-(2-methyl-3-pyridyl)phenyl]-5-(2-pyridylcarbamoyl)-3,4-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)[C@@H]1C(=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/h5-19,29-30H,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/h5-19,29-30H,4H2,1-3H3,(H,36,38,39)/t29-,30+/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;s23;;d25;s25;s24;s19s24s25;s21;s26;;s32;d14s21;d15s22;d23s26;s22s27;d27;d28;s28s33;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s37;/rC:2.3195,7.8501,0;1.3358,8.03,0;;-.8675,.4975,0;10.1991,6.8811,0;9.3316,6.3836,0;6.7335,6.8811,0;7.6032,5.3798,0;5.8637,6.3773,0;6.7334,4.876,0;2.661,6.9102,0;.687,7.2622,0;.8675,.4975,0;10.1991,7.8863,0;-.8675,1.5027,0;7.5988,6.3799,0;8.4641,6.8811,0;5.8592,5.3721,0;2.0122,6.1424,0;1.0219,6.3145,0;8.4641,7.8863,0;.8675,1.5027,0;4.345,4.4949,0;3.4752,4.9988,0;2.6054,3.4976,0;3.4752,2.9937,0;1.7379,3.0001,0;4.1184,5.7645,0;2.6098,4.4976,0;7.5966,8.3838,0;3.4674,1.2437,0;5.0633,8.2358,0;4.4201,7.4701,0;9.3316,8.394,0;0,2.0104,0;4.3494,3.4898,0;1.735,2.0001,0;.8734,3.5027,0;5.1031,5.5904,0;3.7769,6.7044,0;.3764,5.5507,0;2.6422,8.232,0;1.1671,8.5007,0;0,-.5,0;-1.3001,.2469,0;10.6318,6.6305,0;9.3316,5.8836,0;6.7335,7.3811,0;8.0369,5.1311,0;5.4311,6.6279,0;6.7356,4.376,0;3.1532,6.8223,0;.1952,7.3522,0;1.3001,.2469,0;10.6329,8.135,0;-1.3012,1.7514,0;3.1536,5.3817,0;2.1172,4.412,0;7.8454,8.8175,0;7.3479,7.95,0;7.1629,8.6325,0;2.9674,1.2459,0;3.9674,1.2415,0;3.4652,.7437,0;4.6804,8.5574,0;5.4461,7.9142,0;5.3849,8.6187,0;4.8029,7.1485,0;4.0372,7.7917,0;2.1673,1.7489,0;
Duplicates	CHEMBL106475_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106475_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106475_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106475_s0_t1.sdf