CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196496 (2539292)

Formula C₂₈H₂₈ClN₃O

MW 458

InChIKey PWKCBMPTZLLGFT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.24

logP 6.18

PSA 38.13

MR 141.025

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.41454

PM7_Total_Energy_ev -4937.71861

PM7_Electronic_Energy_ev -43953.7856

PM7_Dipole_Debye 3.21168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.453

PM7_LUMO_Energy_ev -0.774

PM7_COSMO_Area_square_ang 469.17

PM7_COSMO_Volue_cubic_ang 552.81

PM7_Electron_Affinity_ev 0.774

PM7_Ionization_Energy_ev 8.453

PM7_Energy_Gap_ev 7.679

PM7_Global_Hardness_ev 3.8395

PM7_Global_Softness_ev 0.2604505795025394

PM7_Chemical_Potential_ev -4.6135

PM7_Electronigativity_ev 4.6135

PM7_Back_Donation_Energy_ev -0.959875

PM7_Electrophilicity_ev 2.7717648456830317

OPENEYE_Name 3-[3-chloro-4-[4-(2-naphthylmethyl)-1-piperidyl]phenyl]-2,6-dimethyl-pyrimidin-4-one

SMILES c1ccc2cc(ccc2c1)CC3CCN(CC3)c4ccc(cc4Cl)n5c(=O)cc(nc5C)C

Canonical_SMILES Cc1cc(=O)n(c(n1)C)c1ccc(c(c1)Cl)N1CCC(CC1)Cc1ccc2c(c1)cccc2

InChI 1/C28H28ClN3O/c1-19-15-28(33)32(20(2)30-19)25-9-10-27(26(29)18-25)31-13-11-21(12-14-31)16-22-7-8-23-5-3-4-6-24(23)17-22/h3-10,15,17-18,21H,11-14,16H2,1-2H3

InChI_3D 1S/C28H28ClN3O/c1-19-15-28(33)32(20(2)30-19)25-9-10-27(26(29)18-25)31-13-11-21(12-14-31)16-22-7-8-23-5-3-4-6-24(23)17-22/h3-10,15,17-18,21H,11-14,16H2,1-2H3

AuxInfo 1/0/N:26,27,1,2,3,4,6,5,7,8,21,22,23,24,17,28,9,10,18,20,25,13,11,12,14,16,15,19,33,29,31,30,32/E:(11,12)(13,14)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;;d3s5;d4s9s11;s6d9;s7d10;s8;s10d15;;d17;s17;;;;s21;s22;s21s22;s18;s20;s13s25;s18d20;s14s19s20;s15s23s24;d19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;/rC:-2.5266,13.6193,0;-1.5368,13.7971,0;-2.8632,12.6771,0;-.8836,13.0326,0;-2.5574,10.9683,0;-1.9103,10.1996,0;.0021,3.7639,0;-.0023,4.7639,0;-.5783,11.3264,0;1.7372,3.7665,0;-2.2196,11.9096,0;-1.2299,12.0886,0;-.9206,10.3787,0;.8674,3.2626,0;.8675,5.2678,0;1.7417,4.7716,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;1.7239,7.7844,0;-.011,7.7768,0;1.7284,6.7793,0;-.0066,6.7716,0;.8543,8.2781,0;.8674,-1.4976,0;2.6023,1.5026,0;-.2752,9.6148,0;1.7348,0,0;.8674,1.5126,0;.8631,6.2677,0;-.8675,1.5026,0;2.607,5.2729,0;-2.8498,14.0009,0;-1.3686,14.268,0;-3.3553,12.5889,0;-.3914,13.121,0;-3.0496,10.88,0;-2.0798,9.7292,0;-.4306,3.5132,0;-.436,5.0126,0;-.0864,11.4161,0;2.1698,3.5158,0;-.4327,-.2506,0;1.892,8.2554,0;2.2168,7.7003,0;-.5031,7.6883,0;-.1832,8.2462,0;2.2202,6.8692,0;1.9033,6.3109,0;-.1774,6.3017,0;-.4992,6.8572,0;1.1736,8.6629,0;.3674,-1.4976,0;1.3674,-1.4976,0;.8674,-1.9976,0;2.3535,1.9363,0;2.851,1.0689,0;3.036,1.7513,0;.1067,9.9375,0;-.6571,9.2921,0;

Duplicates CHEMBL5196496

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196496.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196496.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196496.sdf

Formula	C₂₈H₂₈ClN₃O
MW	458
InChIKey	PWKCBMPTZLLGFT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.24
logP	6.18
PSA	38.13
MR	141.025
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.41454
PM7_Total_Energy_ev	-4937.71861
PM7_Electronic_Energy_ev	-43953.7856
PM7_Dipole_Debye	3.21168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.453
PM7_LUMO_Energy_ev	-0.774
PM7_COSMO_Area_square_ang	469.17
PM7_COSMO_Volue_cubic_ang	552.81
PM7_Electron_Affinity_ev	0.774
PM7_Ionization_Energy_ev	8.453
PM7_Energy_Gap_ev	7.679
PM7_Global_Hardness_ev	3.8395
PM7_Global_Softness_ev	0.2604505795025394
PM7_Chemical_Potential_ev	-4.6135
PM7_Electronigativity_ev	4.6135
PM7_Back_Donation_Energy_ev	-0.959875
PM7_Electrophilicity_ev	2.7717648456830317
OPENEYE_Name	3-[3-chloro-4-[4-(2-naphthylmethyl)-1-piperidyl]phenyl]-2,6-dimethyl-pyrimidin-4-one
SMILES	c1ccc2cc(ccc2c1)CC3CCN(CC3)c4ccc(cc4Cl)n5c(=O)cc(nc5C)C
Canonical_SMILES	Cc1cc(=O)n(c(n1)C)c1ccc(c(c1)Cl)N1CCC(CC1)Cc1ccc2c(c1)cccc2
InChI	1/C28H28ClN3O/c1-19-15-28(33)32(20(2)30-19)25-9-10-27(26(29)18-25)31-13-11-21(12-14-31)16-22-7-8-23-5-3-4-6-24(23)17-22/h3-10,15,17-18,21H,11-14,16H2,1-2H3
InChI_3D	1S/C28H28ClN3O/c1-19-15-28(33)32(20(2)30-19)25-9-10-27(26(29)18-25)31-13-11-21(12-14-31)16-22-7-8-23-5-3-4-6-24(23)17-22/h3-10,15,17-18,21H,11-14,16H2,1-2H3
AuxInfo	1/0/N:26,27,1,2,3,4,6,5,7,8,21,22,23,24,17,28,9,10,18,20,25,13,11,12,14,16,15,19,33,29,31,30,32/E:(11,12)(13,14)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;;d3s5;d4s9s11;s6d9;s7d10;s8;s10d15;;d17;s17;;;;s21;s22;s21s22;s18;s20;s13s25;s18d20;s14s19s20;s15s23s24;d19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;/rC:-2.5266,13.6193,0;-1.5368,13.7971,0;-2.8632,12.6771,0;-.8836,13.0326,0;-2.5574,10.9683,0;-1.9103,10.1996,0;.0021,3.7639,0;-.0023,4.7639,0;-.5783,11.3264,0;1.7372,3.7665,0;-2.2196,11.9096,0;-1.2299,12.0886,0;-.9206,10.3787,0;.8674,3.2626,0;.8675,5.2678,0;1.7417,4.7716,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;1.7239,7.7844,0;-.011,7.7768,0;1.7284,6.7793,0;-.0066,6.7716,0;.8543,8.2781,0;.8674,-1.4976,0;2.6023,1.5026,0;-.2752,9.6148,0;1.7348,0,0;.8674,1.5126,0;.8631,6.2677,0;-.8675,1.5026,0;2.607,5.2729,0;-2.8498,14.0009,0;-1.3686,14.268,0;-3.3553,12.5889,0;-.3914,13.121,0;-3.0496,10.88,0;-2.0798,9.7292,0;-.4306,3.5132,0;-.436,5.0126,0;-.0864,11.4161,0;2.1698,3.5158,0;-.4327,-.2506,0;1.892,8.2554,0;2.2168,7.7003,0;-.5031,7.6883,0;-.1832,8.2462,0;2.2202,6.8692,0;1.9033,6.3109,0;-.1774,6.3017,0;-.4992,6.8572,0;1.1736,8.6629,0;.3674,-1.4976,0;1.3674,-1.4976,0;.8674,-1.9976,0;2.3535,1.9363,0;2.851,1.0689,0;3.036,1.7513,0;.1067,9.9375,0;-.6571,9.2921,0;
Duplicates	CHEMBL5196496
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196496.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196496.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196496.sdf