CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187909 (2529850)

Formula C₂₅H₂₅Cl₂N₃O₃

MW 486.4

InChIKey LUYDFMYIIATRPY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 4.4154

PSA 67.59

MR 132.043

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.09554

PM7_Total_Energy_ev -5384.42607

PM7_Electronic_Energy_ev -48434.20448

PM7_Dipole_Debye 5.60408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.379

PM7_LUMO_Energy_ev -0.519

PM7_COSMO_Area_square_ang 457.73

PM7_COSMO_Volue_cubic_ang 553.4

PM7_Electron_Affinity_ev 0.519

PM7_Ionization_Energy_ev 9.379

PM7_Energy_Gap_ev 8.86

PM7_Global_Hardness_ev 4.43

PM7_Global_Softness_ev 0.22573363431151242

PM7_Chemical_Potential_ev -4.949

PM7_Electronigativity_ev 4.949

PM7_Back_Donation_Energy_ev -1.1075

PM7_Electrophilicity_ev 2.7644019187358917

OPENEYE_Name 2-(2,6-dichlorophenyl)-1-[(1~{S},3~{R})-3-(hydroxymethyl)-1-methyl-5-[1-(oxetan-3-yl)pyrazol-4-yl]-3,4-dihydro-1~{H}-isoquinolin-2-yl]ethanone

SMILES c1cc(c2c(c1)C(N(C(C2)CO)C(=O)Cc3c(cccc3Cl)Cl)C)c4cnn(c4)C5COC5

Canonical_SMILES OC[C@H]1Cc2c([C@@H](N1C(=O)Cc1c(Cl)cccc1Cl)C)cccc2c1cnn(c1)C1COC1

InChI 1/C25H25Cl2N3O3/c1-15-19-4-2-5-20(16-10-28-29(11-16)18-13-33-14-18)21(19)8-17(12-31)30(15)25(32)9-22-23(26)6-3-7-24(22)27/h2-7,10-11,15,17-18,31H,8-9,12-14H2,1H3

InChI_3D 1S/C25H25Cl2N3O3/c1-15-19-4-2-5-20(16-10-28-29(11-16)18-13-33-14-18)21(19)8-17(12-31)30(15)25(32)9-22-23(26)6-3-7-24(22)27/h2-7,10-11,15,17-18,31H,8-9,12-14H2,1H3/t15-,17+/m0/s1

AuxInfo 1/0/N:23,1,2,4,3,5,6,17,24,7,8,25,18,19,20,10,22,21,11,9,12,13,14,15,16,32,33,26,27,28,31,29,30/E:(6,7)(13,14)(23,24)(26,27)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;s7d8s9;d4;d9s11;;s5d13;d6s13;;s12;;;s11;s18s19;s17;s20;s13s16;s22;d7;s8s21s26;s16s20s22;d16;s18s19;s25;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s31;/rC:0,1.0089,0;5.0353,5.8733,0;;.8707,1.5185,0;5.8957,5.3637,0;4.1606,5.378,0;1.6806,-2.0872,0;.0629,-2.0899,0;.8707,-.4993,0;.8718,-1.4993,0;1.7414,1.0089,0;1.7371,0,0;5.0157,3.8683,0;5.8903,4.3636,0;4.1464,4.3729,0;5.005,1.8683,0;2.6039,-.5053,0;-.8015,-4.6616,0;.5949,-4.439,0;2.6125,1.5125,0;-.2146,-3.852,0;3.4805,-.0073,0;1.9711,2.2797,0;5.0103,2.8683,0;4.4662,.1613,0;1.377,-3.0405,0;.3724,-3.0425,0;3.4848,1.0014,0;5.8683,1.3637,0;.008,-5.2485,0;4.6348,-.8244,0;6.7529,3.8577,0;3.2762,3.8801,0;-.4338,1.2576,0;5.0402,6.3733,0;-.4326,-.2506,0;.8707,2.0185,0;6.3308,5.6101,0;3.7305,5.6328,0;2.1557,-1.9314,0;-.4128,-1.9359,0;2.923,-.8903,0;2.2806,-.8867,0;-1.2063,-4.3681,0;-1.095,-5.0664,0;.9997,-4.7325,0;.8884,-4.0342,0;2.9355,1.8942,0;-.6194,-3.5586,0;3.6487,-.4782,0;1.5875,1.9589,0;2.3546,2.6004,0;1.6503,2.6633,0;4.5103,2.871,0;5.5103,2.8656,0;4.959,.2455,0;4.3819,.6541,0;5.1037,-.9979,0;

Duplicates CHEMBL5187909

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187909.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187909.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187909.sdf

Formula	C₂₅H₂₅Cl₂N₃O₃
MW	486.4
InChIKey	LUYDFMYIIATRPY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	4.4154
PSA	67.59
MR	132.043
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.09554
PM7_Total_Energy_ev	-5384.42607
PM7_Electronic_Energy_ev	-48434.20448
PM7_Dipole_Debye	5.60408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.379
PM7_LUMO_Energy_ev	-0.519
PM7_COSMO_Area_square_ang	457.73
PM7_COSMO_Volue_cubic_ang	553.4
PM7_Electron_Affinity_ev	0.519
PM7_Ionization_Energy_ev	9.379
PM7_Energy_Gap_ev	8.86
PM7_Global_Hardness_ev	4.43
PM7_Global_Softness_ev	0.22573363431151242
PM7_Chemical_Potential_ev	-4.949
PM7_Electronigativity_ev	4.949
PM7_Back_Donation_Energy_ev	-1.1075
PM7_Electrophilicity_ev	2.7644019187358917
OPENEYE_Name	2-(2,6-dichlorophenyl)-1-[(1~{S},3~{R})-3-(hydroxymethyl)-1-methyl-5-[1-(oxetan-3-yl)pyrazol-4-yl]-3,4-dihydro-1~{H}-isoquinolin-2-yl]ethanone
SMILES	c1cc(c2c(c1)C(N(C(C2)CO)C(=O)Cc3c(cccc3Cl)Cl)C)c4cnn(c4)C5COC5
Canonical_SMILES	OC[C@H]1Cc2c([C@@H](N1C(=O)Cc1c(Cl)cccc1Cl)C)cccc2c1cnn(c1)C1COC1
InChI	1/C25H25Cl2N3O3/c1-15-19-4-2-5-20(16-10-28-29(11-16)18-13-33-14-18)21(19)8-17(12-31)30(15)25(32)9-22-23(26)6-3-7-24(22)27/h2-7,10-11,15,17-18,31H,8-9,12-14H2,1H3
InChI_3D	1S/C25H25Cl2N3O3/c1-15-19-4-2-5-20(16-10-28-29(11-16)18-13-33-14-18)21(19)8-17(12-31)30(15)25(32)9-22-23(26)6-3-7-24(22)27/h2-7,10-11,15,17-18,31H,8-9,12-14H2,1H3/t15-,17+/m0/s1
AuxInfo	1/0/N:23,1,2,4,3,5,6,17,24,7,8,25,18,19,20,10,22,21,11,9,12,13,14,15,16,32,33,26,27,28,31,29,30/E:(6,7)(13,14)(23,24)(26,27)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;s7d8s9;d4;d9s11;;s5d13;d6s13;;s12;;;s11;s18s19;s17;s20;s13s16;s22;d7;s8s21s26;s16s20s22;d16;s18s19;s25;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s31;/rC:0,1.0089,0;5.0353,5.8733,0;;.8707,1.5185,0;5.8957,5.3637,0;4.1606,5.378,0;1.6806,-2.0872,0;.0629,-2.0899,0;.8707,-.4993,0;.8718,-1.4993,0;1.7414,1.0089,0;1.7371,0,0;5.0157,3.8683,0;5.8903,4.3636,0;4.1464,4.3729,0;5.005,1.8683,0;2.6039,-.5053,0;-.8015,-4.6616,0;.5949,-4.439,0;2.6125,1.5125,0;-.2146,-3.852,0;3.4805,-.0073,0;1.9711,2.2797,0;5.0103,2.8683,0;4.4662,.1613,0;1.377,-3.0405,0;.3724,-3.0425,0;3.4848,1.0014,0;5.8683,1.3637,0;.008,-5.2485,0;4.6348,-.8244,0;6.7529,3.8577,0;3.2762,3.8801,0;-.4338,1.2576,0;5.0402,6.3733,0;-.4326,-.2506,0;.8707,2.0185,0;6.3308,5.6101,0;3.7305,5.6328,0;2.1557,-1.9314,0;-.4128,-1.9359,0;2.923,-.8903,0;2.2806,-.8867,0;-1.2063,-4.3681,0;-1.095,-5.0664,0;.9997,-4.7325,0;.8884,-4.0342,0;2.9355,1.8942,0;-.6194,-3.5586,0;3.6487,-.4782,0;1.5875,1.9589,0;2.3546,2.6004,0;1.6503,2.6633,0;4.5103,2.871,0;5.5103,2.8656,0;4.959,.2455,0;4.3819,.6541,0;5.1037,-.9979,0;
Duplicates	CHEMBL5187909
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187909.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187909.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187909.sdf