CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195757 (2538490)

Formula C₃₀H₂₇ClN₄O₄

MW 543.02

InChIKey BBDNGMCUMDWREK-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.32

logP 3.4148

PSA 95.1

MR 153.341

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.54788

PM7_Total_Energy_ev -6240.99567

PM7_Electronic_Energy_ev -61981.87708

PM7_Dipole_Debye 8.30941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.789

PM7_LUMO_Energy_ev -0.723

PM7_COSMO_Area_square_ang 475.85

PM7_COSMO_Volue_cubic_ang 649.4

PM7_Electron_Affinity_ev 0.723

PM7_Ionization_Energy_ev 8.789

PM7_Energy_Gap_ev 8.066

PM7_Global_Hardness_ev 4.033

PM7_Global_Softness_ev 0.24795437639474338

PM7_Chemical_Potential_ev -4.756

PM7_Electronigativity_ev 4.756

PM7_Back_Donation_Energy_ev -1.00825

PM7_Electrophilicity_ev 2.804306471609224

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

SMILES C(#CCn1c(c(c(=O)n(c1=O)C)NC(=O)CCc2ccc(cc2)C)Cl)c3ccc(cc3)Cn4ccccc4=O

Canonical_SMILES O=C(Nc1c(Cl)n(CC#Cc2ccc(cc2)Cn2ccccc2=O)c(=O)n(c1=O)C)CCc1ccc(cc1)C

InChI 1/C30H27ClN4O4/c1-21-8-10-23(11-9-21)16-17-25(36)32-27-28(31)35(30(39)33(2)29(27)38)19-5-6-22-12-14-24(15-13-22)20-34-18-4-3-7-26(34)37/h3-4,7-15,18H,16-17,19-20H2,1-2H3,(H,32,36)/f/h32H

InChI_3D 1S/C30H27ClN4O4/c1-21-8-10-23(11-9-21)16-17-25(36)32-27-28(31)35(30(39)33(2)29(27)38)19-5-6-22-12-14-24(15-13-22)20-34-18-4-3-7-26(34)37/h3-4,7-15,18H,16-17,19-20H2,1-2H3,(H,32,36)

AuxInfo 1/1/N:25,26,15,17,2,1,16,7,8,9,10,3,4,5,6,28,30,18,27,29,12,11,13,14,24,21,19,20,22,23,39,34,33,31,32,38,35,36,37/E:(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;;d7;s8;s1s3d4;s7d8;s9d10;s5d6;;d15;s15;d17;;d19;s16;s19;;;s12;;s2;s13;s14;s24s28;s18s21s29;s20s23s27;s22s23s26;s19s24;d21;d22;d23;d24;s20;s3;s4;s5;s6;s7;s8;s9;s10;s15;s16;s17;s18;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s34;/rC:0,7.0208,0;0,8.0208,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;6.0713,14.5458,0;5.2017,16.0471,0;5.2015,14.042,0;4.3319,15.5433,0;0,6.0208,0;6.067,15.5458,0;4.3274,14.5382,0;0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;.8674,11.5334,0;.8674,10.5283,0;-.8675,1.5027,0;0,12.031,0;-.8674,10.5283,0;1.7314,13.0346,0;6.9324,16.047,0;-1.7327,12.0346,0;0,9.0208,0;3.462,14.037,0;0,3.0104,0;2.5967,13.5358,0;0,2.0104,0;0,10.0208,0;-.8674,11.5334,0;1.7327,12.0346,0;-1.735,2.0001,0;0,13.031,0;-1.7349,10.0308,0;.8646,13.5334,0;1.7349,10.0308,0;1.3002,5.7739,0;-1.3001,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;6.505,14.297,0;5.2018,16.5471,0;5.2036,13.542,0;3.8993,15.794,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;6.6818,16.4797,0;7.183,15.6143,0;7.365,16.2976,0;-1.4821,12.4673,0;-1.9833,11.6019,0;-2.1654,12.2852,0;-.5,9.0208,0;.5,9.0208,0;3.7126,13.6043,0;3.2114,14.4697,0;.5,3.0104,0;-.5,3.0104,0;2.3461,13.9685,0;2.8473,13.1031,0;2.1661,11.7852,0;

Duplicates CHEMBL5195757

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195757.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195757.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195757.sdf

Formula	C₃₀H₂₇ClN₄O₄
MW	543.02
InChIKey	BBDNGMCUMDWREK-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.32
logP	3.4148
PSA	95.1
MR	153.341
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.54788
PM7_Total_Energy_ev	-6240.99567
PM7_Electronic_Energy_ev	-61981.87708
PM7_Dipole_Debye	8.30941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.789
PM7_LUMO_Energy_ev	-0.723
PM7_COSMO_Area_square_ang	475.85
PM7_COSMO_Volue_cubic_ang	649.4
PM7_Electron_Affinity_ev	0.723
PM7_Ionization_Energy_ev	8.789
PM7_Energy_Gap_ev	8.066
PM7_Global_Hardness_ev	4.033
PM7_Global_Softness_ev	0.24795437639474338
PM7_Chemical_Potential_ev	-4.756
PM7_Electronigativity_ev	4.756
PM7_Back_Donation_Energy_ev	-1.00825
PM7_Electrophilicity_ev	2.804306471609224
OPENEYE_Name	~{N}-[4-chloro-1-methyl-2,6-dioxo-3-[3-[4-[(2-oxo-1-pyridyl)methyl]phenyl]prop-2-ynyl]pyrimidin-5-yl]-3-(p-tolyl)propanamide
SMILES	C(#CCn1c(c(c(=O)n(c1=O)C)NC(=O)CCc2ccc(cc2)C)Cl)c3ccc(cc3)Cn4ccccc4=O
Canonical_SMILES	O=C(Nc1c(Cl)n(CC#Cc2ccc(cc2)Cn2ccccc2=O)c(=O)n(c1=O)C)CCc1ccc(cc1)C
InChI	1/C30H27ClN4O4/c1-21-8-10-23(11-9-21)16-17-25(36)32-27-28(31)35(30(39)33(2)29(27)38)19-5-6-22-12-14-24(15-13-22)20-34-18-4-3-7-26(34)37/h3-4,7-15,18H,16-17,19-20H2,1-2H3,(H,32,36)/f/h32H
InChI_3D	1S/C30H27ClN4O4/c1-21-8-10-23(11-9-21)16-17-25(36)32-27-28(31)35(30(39)33(2)29(27)38)19-5-6-22-12-14-24(15-13-22)20-34-18-4-3-7-26(34)37/h3-4,7-15,18H,16-17,19-20H2,1-2H3,(H,32,36)
AuxInfo	1/1/N:25,26,15,17,2,1,16,7,8,9,10,3,4,5,6,28,30,18,27,29,12,11,13,14,24,21,19,20,22,23,39,34,33,31,32,38,35,36,37/E:(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;;d7;s8;s1s3d4;s7d8;s9d10;s5d6;;d15;s15;d17;;d19;s16;s19;;;s12;;s2;s13;s14;s24s28;s18s21s29;s20s23s27;s22s23s26;s19s24;d21;d22;d23;d24;s20;s3;s4;s5;s6;s7;s8;s9;s10;s15;s16;s17;s18;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s34;/rC:0,7.0208,0;0,8.0208,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;6.0713,14.5458,0;5.2017,16.0471,0;5.2015,14.042,0;4.3319,15.5433,0;0,6.0208,0;6.067,15.5458,0;4.3274,14.5382,0;0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;.8674,11.5334,0;.8674,10.5283,0;-.8675,1.5027,0;0,12.031,0;-.8674,10.5283,0;1.7314,13.0346,0;6.9324,16.047,0;-1.7327,12.0346,0;0,9.0208,0;3.462,14.037,0;0,3.0104,0;2.5967,13.5358,0;0,2.0104,0;0,10.0208,0;-.8674,11.5334,0;1.7327,12.0346,0;-1.735,2.0001,0;0,13.031,0;-1.7349,10.0308,0;.8646,13.5334,0;1.7349,10.0308,0;1.3002,5.7739,0;-1.3001,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;6.505,14.297,0;5.2018,16.5471,0;5.2036,13.542,0;3.8993,15.794,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;6.6818,16.4797,0;7.183,15.6143,0;7.365,16.2976,0;-1.4821,12.4673,0;-1.9833,11.6019,0;-2.1654,12.2852,0;-.5,9.0208,0;.5,9.0208,0;3.7126,13.6043,0;3.2114,14.4697,0;.5,3.0104,0;-.5,3.0104,0;2.3461,13.9685,0;2.8473,13.1031,0;2.1661,11.7852,0;
Duplicates	CHEMBL5195757
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195757.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195757.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195757.sdf