CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186105 (2527935)

Formula C₂₉H₂₇ClN₄O₂

MW 499.01

InChIKey HIRHMLNOVLDFSJ-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.21

logP 6.1626

PSA 77

MR 142.082

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.93434

PM7_Total_Energy_ev -5528.64564

PM7_Electronic_Energy_ev -49696.34212

PM7_Dipole_Debye 1.52131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.38

PM7_LUMO_Energy_ev -0.973

PM7_COSMO_Area_square_ang 511.82

PM7_COSMO_Volue_cubic_ang 590.23

PM7_Electron_Affinity_ev 0.973

PM7_Ionization_Energy_ev 9.38

PM7_Energy_Gap_ev 8.407

PM7_Global_Hardness_ev 4.2035

PM7_Global_Softness_ev 0.23789699060306888

PM7_Chemical_Potential_ev -5.1765

PM7_Electronigativity_ev 5.1765

PM7_Back_Donation_Energy_ev -1.050875

PM7_Electrophilicity_ev 3.1873619900083265

OPENEYE_Name 5-(4-chloro-2-methyl-phenyl)-~{N}-[(2~{S})-8-(2-methoxypyrimidin-5-yl)-5-methyl-tetralin-2-yl]pyridine-2-carboxamide

SMILES c1cc(c2c(c1c3cnc(nc3)OC)CC(CC2)NC(=O)c4ccc(cn4)c5ccc(cc5C)Cl)C

Canonical_SMILES COc1ncc(cn1)c1ccc(c2c1C[C@H](CC2)NC(=O)c1ccc(cn1)c1ccc(cc1C)Cl)C

InChI 1/C29H27ClN4O2/c1-17-4-8-25(20-15-32-29(36-3)33-16-20)26-13-22(7-10-24(17)26)34-28(35)27-11-5-19(14-31-27)23-9-6-21(30)12-18(23)2/h4-6,8-9,11-12,14-16,22H,7,10,13H2,1-3H3,(H,34,35)/f/h34H

InChI_3D 1S/C29H27ClN4O2/c1-17-4-8-25(20-15-32-29(36-3)33-16-20)26-13-22(7-10-24(17)26)34-28(35)27-11-5-19(14-31-27)23-9-6-21(30)12-18(23)2/h4-6,8-9,11-12,14-16,22H,7,10,13H2,1-3H3,(H,34,35)/t22-/m0/s1

AuxInfo 1/1/N:27,28,29,4,3,5,25,1,2,24,6,7,23,8,9,10,17,18,11,14,19,26,13,16,12,15,20,22,21,36,30,31,32,33,34,35/E:(15,16)(32,33)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;s3d8;s1;s2s11;d9s10s12;d12;s15;s4d16;s7d13;s5d7;s6;;s20;s15;s16;s24;s23s25;s17;s18;;s8d20;s9d21;d10s21;s22s26;d22;s21s29;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s33;/rC:-6.1229,-.2437,0;2.5981,.4975,0;;-6.7715,.5249,0;3.4679,-.0063,0;-.8675,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;-4.3431,-2.3552,0;-3.0188,-1.2341,0;.8675,.4975,0;-5.1321,-.0719,0;1.7328,-.0038,0;-4.0034,-1.4093,0;-4.7964,.8759,0;-5.4441,1.6453,0;-6.4294,1.4651,0;1.7284,-1.0038,0;3.4724,-1.0115,0;-.8675,1.5027,0;-2.7104,-2.9416,0;-1.735,2.0001,0;-3.8082,1.0469,0;-5.1035,2.5856,0;-4.1147,2.7644,0;-3.467,1.995,0;-7.0746,2.2291,0;.861,-1.5013,0;-2.3975,-4.6451,0;0,2.0104,0;-3.6983,-3.126,0;-2.3707,-1.9956,0;-2.5995,1.4976,0;-1.7379,3.0001,0;-2.0622,-3.703,0;4.3377,-1.5127,0;-6.2939,-.7135,0;2.5981,.9975,0;0,-.5,0;-7.2638,.4373,0;3.9006,.2443,0;-1.3001,.2469,0;2.596,-2.0076,0;1.3012,1.7514,0;-4.8354,-2.4427,0;-2.8498,-.7636,0;-3.8087,.5469,0;-3.3157,.9607,0;-5.1053,3.0856,0;-5.5961,2.6711,0;-3.6823,3.0155,0;-4.2874,3.2337,0;-3.1465,2.3788,0;-6.6926,2.5517,0;-7.4566,1.9065,0;-7.3972,2.6111,0;.6122,-1.0675,0;1.1097,-1.935,0;.4272,-1.75,0;-2.8685,-4.4775,0;-2.5651,-5.1162,0;-1.9264,-4.8128,0;-2.5981,.9976,0;

Duplicates CHEMBL5186105

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186105.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186105.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186105.sdf

Formula	C₂₉H₂₇ClN₄O₂
MW	499.01
InChIKey	HIRHMLNOVLDFSJ-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.21
logP	6.1626
PSA	77
MR	142.082
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.93434
PM7_Total_Energy_ev	-5528.64564
PM7_Electronic_Energy_ev	-49696.34212
PM7_Dipole_Debye	1.52131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.38
PM7_LUMO_Energy_ev	-0.973
PM7_COSMO_Area_square_ang	511.82
PM7_COSMO_Volue_cubic_ang	590.23
PM7_Electron_Affinity_ev	0.973
PM7_Ionization_Energy_ev	9.38
PM7_Energy_Gap_ev	8.407
PM7_Global_Hardness_ev	4.2035
PM7_Global_Softness_ev	0.23789699060306888
PM7_Chemical_Potential_ev	-5.1765
PM7_Electronigativity_ev	5.1765
PM7_Back_Donation_Energy_ev	-1.050875
PM7_Electrophilicity_ev	3.1873619900083265
OPENEYE_Name	5-(4-chloro-2-methyl-phenyl)-~{N}-[(2~{S})-8-(2-methoxypyrimidin-5-yl)-5-methyl-tetralin-2-yl]pyridine-2-carboxamide
SMILES	c1cc(c2c(c1c3cnc(nc3)OC)CC(CC2)NC(=O)c4ccc(cn4)c5ccc(cc5C)Cl)C
Canonical_SMILES	COc1ncc(cn1)c1ccc(c2c1C[C@H](CC2)NC(=O)c1ccc(cn1)c1ccc(cc1C)Cl)C
InChI	1/C29H27ClN4O2/c1-17-4-8-25(20-15-32-29(36-3)33-16-20)26-13-22(7-10-24(17)26)34-28(35)27-11-5-19(14-31-27)23-9-6-21(30)12-18(23)2/h4-6,8-9,11-12,14-16,22H,7,10,13H2,1-3H3,(H,34,35)/f/h34H
InChI_3D	1S/C29H27ClN4O2/c1-17-4-8-25(20-15-32-29(36-3)33-16-20)26-13-22(7-10-24(17)26)34-28(35)27-11-5-19(14-31-27)23-9-6-21(30)12-18(23)2/h4-6,8-9,11-12,14-16,22H,7,10,13H2,1-3H3,(H,34,35)/t22-/m0/s1
AuxInfo	1/1/N:27,28,29,4,3,5,25,1,2,24,6,7,23,8,9,10,17,18,11,14,19,26,13,16,12,15,20,22,21,36,30,31,32,33,34,35/E:(15,16)(32,33)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;s3d8;s1;s2s11;d9s10s12;d12;s15;s4d16;s7d13;s5d7;s6;;s20;s15;s16;s24;s23s25;s17;s18;;s8d20;s9d21;d10s21;s22s26;d22;s21s29;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s33;/rC:-6.1229,-.2437,0;2.5981,.4975,0;;-6.7715,.5249,0;3.4679,-.0063,0;-.8675,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;-4.3431,-2.3552,0;-3.0188,-1.2341,0;.8675,.4975,0;-5.1321,-.0719,0;1.7328,-.0038,0;-4.0034,-1.4093,0;-4.7964,.8759,0;-5.4441,1.6453,0;-6.4294,1.4651,0;1.7284,-1.0038,0;3.4724,-1.0115,0;-.8675,1.5027,0;-2.7104,-2.9416,0;-1.735,2.0001,0;-3.8082,1.0469,0;-5.1035,2.5856,0;-4.1147,2.7644,0;-3.467,1.995,0;-7.0746,2.2291,0;.861,-1.5013,0;-2.3975,-4.6451,0;0,2.0104,0;-3.6983,-3.126,0;-2.3707,-1.9956,0;-2.5995,1.4976,0;-1.7379,3.0001,0;-2.0622,-3.703,0;4.3377,-1.5127,0;-6.2939,-.7135,0;2.5981,.9975,0;0,-.5,0;-7.2638,.4373,0;3.9006,.2443,0;-1.3001,.2469,0;2.596,-2.0076,0;1.3012,1.7514,0;-4.8354,-2.4427,0;-2.8498,-.7636,0;-3.8087,.5469,0;-3.3157,.9607,0;-5.1053,3.0856,0;-5.5961,2.6711,0;-3.6823,3.0155,0;-4.2874,3.2337,0;-3.1465,2.3788,0;-6.6926,2.5517,0;-7.4566,1.9065,0;-7.3972,2.6111,0;.6122,-1.0675,0;1.1097,-1.935,0;.4272,-1.75,0;-2.8685,-4.4775,0;-2.5651,-5.1162,0;-1.9264,-4.8128,0;-2.5981,.9976,0;
Duplicates	CHEMBL5186105
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186105.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186105.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186105.sdf