CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188394 (2530370)

Formula C₃₀H₃₀ClN₃O

MW 484.04

InChIKey IEQNNWAMIQHXOJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 5

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 7.05

logP 6.6938

PSA 38.13

MR 148.955

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.13538

PM7_Total_Energy_ev -5210.29766

PM7_Electronic_Energy_ev -48900.49881

PM7_Dipole_Debye 3.60836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.403

PM7_LUMO_Energy_ev -0.677

PM7_COSMO_Area_square_ang 491.27

PM7_COSMO_Volue_cubic_ang 590.33

PM7_Electron_Affinity_ev 0.677

PM7_Ionization_Energy_ev 8.403

PM7_Energy_Gap_ev 7.726

PM7_Global_Hardness_ev 3.863

PM7_Global_Softness_ev 0.2588661661920787

PM7_Chemical_Potential_ev -4.54

PM7_Electronigativity_ev 4.54

PM7_Back_Donation_Energy_ev -0.96575

PM7_Electrophilicity_ev 2.6678229355423246

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

SMILES c1ccc(cc1)c2ccccc2CC3CCN(CC3)c4ccc(cc4Cl)n5c(=O)cc(nc5C)C

Canonical_SMILES Cc1cc(=O)n(c(n1)C)c1ccc(c(c1)Cl)N1CCC(CC1)Cc1ccccc1c1ccccc1

InChI 1/C30H30ClN3O/c1-21-18-30(35)34(22(2)32-21)26-12-13-29(28(31)20-26)33-16-14-23(15-17-33)19-25-10-6-7-11-27(25)24-8-4-3-5-9-24/h3-13,18,20,23H,14-17,19H2,1-2H3

InChI_3D 1S/C30H30ClN3O/c1-21-18-30(35)34(22(2)32-21)26-12-13-29(28(31)20-26)33-16-14-23(15-17-33)19-25-10-6-7-11-27(25)24-8-4-3-5-9-24/h3-13,18,20,23H,14-17,19H2,1-2H3

AuxInfo 1/0/N:28,29,1,2,3,5,4,6,7,9,8,10,11,23,24,25,26,19,30,12,20,22,27,13,15,16,14,18,17,21,35,31,33,32,34/E:(4,5)(8,9)(14,15)(16,17)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d10;;d6s7;d8s13;d9s14;s10d12;s11;s12d17;;d19;s19;;;;s23;s24;s23s24;s20;s22;s15s27;s20d22;s16s21s22;s17s25s26;d21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;/rC:3.1134,12.003,0;2.4679,12.7668,0;2.7801,11.0601,0;-2.2182,11.9143,0;-2.5597,10.9744,0;1.4791,12.5859,0;1.7913,10.8793,0;-1.2344,12.0942,0;-1.9109,10.2066,0;.0021,3.7639,0;-.0023,4.7639,0;1.7372,3.7665,0;1.1358,11.6412,0;-.5857,11.3264,0;-.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;3.6052,12.0929,0;2.6366,13.2375,0;3.1044,10.6796,0;-2.5409,12.2962,0;-3.0519,10.8866,0;1.1564,12.9679,0;1.6247,10.4078,0;-1.0657,12.5648,0;-2.0817,9.7366,0;-.4306,3.5132,0;-.436,5.0126,0;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 CHEMBL5188394

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188394.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188394.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188394.sdf

Formula	C₃₀H₃₀ClN₃O
MW	484.04
InChIKey	IEQNNWAMIQHXOJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	5
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	7.05
logP	6.6938
PSA	38.13
MR	148.955
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.13538
PM7_Total_Energy_ev	-5210.29766
PM7_Electronic_Energy_ev	-48900.49881
PM7_Dipole_Debye	3.60836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.403
PM7_LUMO_Energy_ev	-0.677
PM7_COSMO_Area_square_ang	491.27
PM7_COSMO_Volue_cubic_ang	590.33
PM7_Electron_Affinity_ev	0.677
PM7_Ionization_Energy_ev	8.403
PM7_Energy_Gap_ev	7.726
PM7_Global_Hardness_ev	3.863
PM7_Global_Softness_ev	0.2588661661920787
PM7_Chemical_Potential_ev	-4.54
PM7_Electronigativity_ev	4.54
PM7_Back_Donation_Energy_ev	-0.96575
PM7_Electrophilicity_ev	2.6678229355423246
OPENEYE_Name	3-[3-chloro-4-[4-[(2-phenylphenyl)methyl]-1-piperidyl]phenyl]-2,6-dimethyl-pyrimidin-4-one
SMILES	c1ccc(cc1)c2ccccc2CC3CCN(CC3)c4ccc(cc4Cl)n5c(=O)cc(nc5C)C
Canonical_SMILES	Cc1cc(=O)n(c(n1)C)c1ccc(c(c1)Cl)N1CCC(CC1)Cc1ccccc1c1ccccc1
InChI	1/C30H30ClN3O/c1-21-18-30(35)34(22(2)32-21)26-12-13-29(28(31)20-26)33-16-14-23(15-17-33)19-25-10-6-7-11-27(25)24-8-4-3-5-9-24/h3-13,18,20,23H,14-17,19H2,1-2H3
InChI_3D	1S/C30H30ClN3O/c1-21-18-30(35)34(22(2)32-21)26-12-13-29(28(31)20-26)33-16-14-23(15-17-33)19-25-10-6-7-11-27(25)24-8-4-3-5-9-24/h3-13,18,20,23H,14-17,19H2,1-2H3
AuxInfo	1/0/N:28,29,1,2,3,5,4,6,7,9,8,10,11,23,24,25,26,19,30,12,20,22,27,13,15,16,14,18,17,21,35,31,33,32,34/E:(4,5)(8,9)(14,15)(16,17)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d10;;d6s7;d8s13;d9s14;s10d12;s11;s12d17;;d19;s19;;;;s23;s24;s23s24;s20;s22;s15s27;s20d22;s16s21s22;s17s25s26;d21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;/rC:3.1134,12.003,0;2.4679,12.7668,0;2.7801,11.0601,0;-2.2182,11.9143,0;-2.5597,10.9744,0;1.4791,12.5859,0;1.7913,10.8793,0;-1.2344,12.0942,0;-1.9109,10.2066,0;.0021,3.7639,0;-.0023,4.7639,0;1.7372,3.7665,0;1.1358,11.6412,0;-.5857,11.3264,0;-.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;3.6052,12.0929,0;2.6366,13.2375,0;3.1044,10.6796,0;-2.5409,12.2962,0;-3.0519,10.8866,0;1.1564,12.9679,0;1.6247,10.4078,0;-1.0657,12.5648,0;-2.0817,9.7366,0;-.4306,3.5132,0;-.436,5.0126,0;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	CHEMBL5188394
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188394.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188394.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188394.sdf