CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192343 (2534716)

Formula C₂₉H₃₀ClN₃O₄

MW 520.03

InChIKey HDHYRMHULSIMNV-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.03

logP 4.5636

PSA 93.33

MR 147.276

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.4052

PM7_Total_Energy_ev -5973.27473

PM7_Electronic_Energy_ev -58731.3034

PM7_Dipole_Debye 5.96151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.759

PM7_LUMO_Energy_ev -0.678

PM7_COSMO_Area_square_ang 480.67

PM7_COSMO_Volue_cubic_ang 629.24

PM7_Electron_Affinity_ev 0.678

PM7_Ionization_Energy_ev 8.759

PM7_Energy_Gap_ev 8.081

PM7_Global_Hardness_ev 4.0405

PM7_Global_Softness_ev 0.24749412201460216

PM7_Chemical_Potential_ev -4.7185

PM7_Electronigativity_ev 4.7185

PM7_Back_Donation_Energy_ev -1.010125

PM7_Electrophilicity_ev 2.7551345439920802

OPENEYE_Name ~{N}-[4-chloro-1-(cyclopentylmethyl)-3-[3-(4-hydroxyphenyl)prop-2-ynyl]-2,6-dioxo-pyrimidin-5-yl]-3-(p-tolyl)propanamide

SMILES C(#CCn1c(c(c(=O)n(c1=O)CC2CCCC2)NC(=O)CCc3ccc(cc3)C)Cl)c4ccc(cc4)O

Canonical_SMILES O=C(Nc1c(Cl)n(CC#Cc2ccc(cc2)O)c(=O)n(c1=O)CC1CCCC1)CCc1ccc(cc1)C

InChI 1/C29H30ClN3O4/c1-20-8-10-22(11-9-20)14-17-25(35)31-26-27(30)32(18-4-7-21-12-15-24(34)16-13-21)29(37)33(28(26)36)19-23-5-2-3-6-23/h8-13,15-16,23,34H,2-3,5-6,14,17-19H2,1H3,(H,31,35)/f/h31H

InChI_3D 1S/C29H30ClN3O4/c1-20-8-10-22(11-9-20)14-17-25(35)31-26-27(30)32(18-4-7-21-12-15-24(34)16-13-21)29(37)33(28(26)36)19-23-5-2-3-6-23/h8-13,15-16,23,34H,2-3,5-6,14,17-19H2,1H3,(H,31,35)

AuxInfo 1/1/N:25,20,21,2,22,23,1,5,6,7,8,3,4,27,9,10,28,26,29,12,11,13,24,14,19,15,16,17,18,37,32,30,31,36,35,33,34/E:(2,3)(5,6)(8,9)(10,11)(12,13)(15,16)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;;d5;s6;d3;s4;s1s3d4;s5d6;s7d8;s9d10;;d15;s15;;;;s20;s20;s21;s22s23;s12;s2;s13;s19s27;s24;s16s18s26;s17s18s29;s15s19;d17;d18;d19;s14;s16;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;s36;/rC:.8674,4.5126,0;.8674,3.5126,0;-.0001,6.0101,0;1.7349,6.0101,0;-5.2039,-3.0124,0;-4.3343,-4.5137,0;-4.3341,-2.5086,0;-3.4645,-4.0099,0;-.0001,7.0153,0;1.7349,7.0153,0;.8674,5.5126,0;-5.1996,-4.0124,0;-3.4599,-3.0048,0;.8674,7.523,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.864,-1.5012,0;4.1119,-2.9959,0;5.0655,-2.6893,0;3.5239,-2.1853,0;5.0666,-1.6848,0;4.1145,-1.3783,0;-6.0649,-4.5136,0;.8674,2.5126,0;-2.5946,-2.5036,0;-1.7293,-2.0024,0;2.6001,-.5012,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;.8674,-1.4976,0;2.6023,1.5026,0;.0028,-2,0;.8674,8.523,0;-.8675,1.5026,0;-.4327,5.7595,0;2.1676,5.7595,0;-5.6376,-2.7636,0;-4.3344,-5.0137,0;-4.3362,-2.0086,0;-3.0319,-4.2606,0;-.4338,7.264,0;2.1686,7.264,0;4.3142,-3.4532,0;3.6785,-3.2453,0;5.5628,-2.6379,0;5.1682,-3.1786,0;3.1518,-2.5193,0;3.1532,-1.8498,0;5.1698,-1.1956,0;5.5638,-1.737,0;4.3175,-.9214,0;-5.8144,-4.9463,0;-6.3155,-4.0809,0;-6.4976,-4.7642,0;1.3674,2.5126,0;.3674,2.5126,0;-2.8452,-2.0709,0;-2.344,-2.9363,0;-1.4787,-2.4351,0;-1.9799,-1.5697,0;2.3495,-.9339,0;2.8507,-.0685,0;-1.2987,-.2518,0;.4344,8.773,0;

Duplicates CHEMBL5192343

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192343.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192343.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192343.sdf

Formula	C₂₉H₃₀ClN₃O₄
MW	520.03
InChIKey	HDHYRMHULSIMNV-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.03
logP	4.5636
PSA	93.33
MR	147.276
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.4052
PM7_Total_Energy_ev	-5973.27473
PM7_Electronic_Energy_ev	-58731.3034
PM7_Dipole_Debye	5.96151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.759
PM7_LUMO_Energy_ev	-0.678
PM7_COSMO_Area_square_ang	480.67
PM7_COSMO_Volue_cubic_ang	629.24
PM7_Electron_Affinity_ev	0.678
PM7_Ionization_Energy_ev	8.759
PM7_Energy_Gap_ev	8.081
PM7_Global_Hardness_ev	4.0405
PM7_Global_Softness_ev	0.24749412201460216
PM7_Chemical_Potential_ev	-4.7185
PM7_Electronigativity_ev	4.7185
PM7_Back_Donation_Energy_ev	-1.010125
PM7_Electrophilicity_ev	2.7551345439920802
OPENEYE_Name	~{N}-[4-chloro-1-(cyclopentylmethyl)-3-[3-(4-hydroxyphenyl)prop-2-ynyl]-2,6-dioxo-pyrimidin-5-yl]-3-(p-tolyl)propanamide
SMILES	C(#CCn1c(c(c(=O)n(c1=O)CC2CCCC2)NC(=O)CCc3ccc(cc3)C)Cl)c4ccc(cc4)O
Canonical_SMILES	O=C(Nc1c(Cl)n(CC#Cc2ccc(cc2)O)c(=O)n(c1=O)CC1CCCC1)CCc1ccc(cc1)C
InChI	1/C29H30ClN3O4/c1-20-8-10-22(11-9-20)14-17-25(35)31-26-27(30)32(18-4-7-21-12-15-24(34)16-13-21)29(37)33(28(26)36)19-23-5-2-3-6-23/h8-13,15-16,23,34H,2-3,5-6,14,17-19H2,1H3,(H,31,35)/f/h31H
InChI_3D	1S/C29H30ClN3O4/c1-20-8-10-22(11-9-20)14-17-25(35)31-26-27(30)32(18-4-7-21-12-15-24(34)16-13-21)29(37)33(28(26)36)19-23-5-2-3-6-23/h8-13,15-16,23,34H,2-3,5-6,14,17-19H2,1H3,(H,31,35)
AuxInfo	1/1/N:25,20,21,2,22,23,1,5,6,7,8,3,4,27,9,10,28,26,29,12,11,13,24,14,19,15,16,17,18,37,32,30,31,36,35,33,34/E:(2,3)(5,6)(8,9)(10,11)(12,13)(15,16)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;;d5;s6;d3;s4;s1s3d4;s5d6;s7d8;s9d10;;d15;s15;;;;s20;s20;s21;s22s23;s12;s2;s13;s19s27;s24;s16s18s26;s17s18s29;s15s19;d17;d18;d19;s14;s16;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;s36;/rC:.8674,4.5126,0;.8674,3.5126,0;-.0001,6.0101,0;1.7349,6.0101,0;-5.2039,-3.0124,0;-4.3343,-4.5137,0;-4.3341,-2.5086,0;-3.4645,-4.0099,0;-.0001,7.0153,0;1.7349,7.0153,0;.8674,5.5126,0;-5.1996,-4.0124,0;-3.4599,-3.0048,0;.8674,7.523,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.864,-1.5012,0;4.1119,-2.9959,0;5.0655,-2.6893,0;3.5239,-2.1853,0;5.0666,-1.6848,0;4.1145,-1.3783,0;-6.0649,-4.5136,0;.8674,2.5126,0;-2.5946,-2.5036,0;-1.7293,-2.0024,0;2.6001,-.5012,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;.8674,-1.4976,0;2.6023,1.5026,0;.0028,-2,0;.8674,8.523,0;-.8675,1.5026,0;-.4327,5.7595,0;2.1676,5.7595,0;-5.6376,-2.7636,0;-4.3344,-5.0137,0;-4.3362,-2.0086,0;-3.0319,-4.2606,0;-.4338,7.264,0;2.1686,7.264,0;4.3142,-3.4532,0;3.6785,-3.2453,0;5.5628,-2.6379,0;5.1682,-3.1786,0;3.1518,-2.5193,0;3.1532,-1.8498,0;5.1698,-1.1956,0;5.5638,-1.737,0;4.3175,-.9214,0;-5.8144,-4.9463,0;-6.3155,-4.0809,0;-6.4976,-4.7642,0;1.3674,2.5126,0;.3674,2.5126,0;-2.8452,-2.0709,0;-2.344,-2.9363,0;-1.4787,-2.4351,0;-1.9799,-1.5697,0;2.3495,-.9339,0;2.8507,-.0685,0;-1.2987,-.2518,0;.4344,8.773,0;
Duplicates	CHEMBL5192343
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192343.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192343.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192343.sdf