CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191399 (2533718)

Formula C₂₂H₂₄Cl₂N₂O₄

MW 451.35

InChIKey LDLMTCDMNCZYBH-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 3.7688

PSA 71.63

MR 120.416

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.00374

PM7_Total_Energy_ev -5113.08216

PM7_Electronic_Energy_ev -43724.19758

PM7_Dipole_Debye 8.84066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.047

PM7_LUMO_Energy_ev -0.771

PM7_COSMO_Area_square_ang 422.77

PM7_COSMO_Volue_cubic_ang 509.01

PM7_Electron_Affinity_ev 0.771

PM7_Ionization_Energy_ev 9.047

PM7_Energy_Gap_ev 8.276

PM7_Global_Hardness_ev 4.138

PM7_Global_Softness_ev 0.2416626389560174

PM7_Chemical_Potential_ev -4.909

PM7_Electronigativity_ev 4.909

PM7_Back_Donation_Energy_ev -1.0345

PM7_Electrophilicity_ev 2.911827090381827

OPENEYE_Name 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-7-[(~{R})-methoxy(oxetan-3-yl)methyl]-3,4-dihydroisoquinolin-1-one

SMILES c1c(c(c2c(c1Cl)CCN(C2=O)Cc3c(cc([nH]c3=O)C)C)Cl)C(C4COC4)OC

Canonical_SMILES CO[C@@H](c1cc(Cl)c2c(c1Cl)C(=O)N(CC2)Cc1c(C)cc([nH]c1=O)C)C1COC1

InChI 1/C22H24Cl2N2O4/c1-11-6-12(2)25-21(27)16(11)8-26-5-4-14-17(23)7-15(19(24)18(14)22(26)28)20(29-3)13-9-30-10-13/h6-7,13,20H,4-5,8-10H2,1-3H3,(H,25,27)/f/h25H

InChI_3D 1S/C22H24Cl2N2O4/c1-11-6-12(2)25-21(27)16(11)8-26-5-4-14-17(23)7-15(19(24)18(14)22(26)28)20(29-3)13-9-30-10-13/h6-7,13,20H,4-5,8-10H2,1-3H3,(H,25,27)/t20-/m1/s1

AuxInfo 1/1/N:18,19,20,13,14,7,1,21,15,16,9,11,17,3,4,10,5,2,6,22,12,8,29,30,23,24,26,25,28,27/E:(9,10)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;s1d3;d2s4;;s2;s7;d9;d7;s10;s3;s13;;;s15s16;s9;s11;;s10;s4s17;s11s12;s8s14s21;d8;d12;s15s16;s20s22;s5;s6;s1;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;/rC:;1.7414,1.0089,0;1.7371,0,0;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;6.0955,3.4913,0;2.6125,1.5125,0;5.2289,2.9922,0;5.2222,1.9921,0;6.9641,2.9853,0;6.0907,1.4862,0;2.6039,-.5053,0;3.4805,-.0073,0;-3.2531,2.8742,0;-1.8882,3.2443,0;-2.3856,2.3768,0;4.3649,3.4955,0;7.8305,3.4845,0;-1.8624,-.2287,0;4.3535,1.4968,0;-.8675,1.5063,0;6.9661,1.9802,0;3.4848,1.0014,0;2.6154,2.5125,0;6.0839,.4862,0;-2.7557,3.7417,0;-1.3649,.6388,0;.8718,-1.4993,0;.8707,2.5185,0;-.4326,-.2506,0;6.0967,3.9913,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-3.5018,2.4405,0;-3.6868,3.1229,0;-1.6395,3.678,0;-1.4545,2.9956,0;-2.6343,1.9431,0;4.1132,3.0635,0;4.6165,3.9276,0;3.9328,3.7472,0;8.0801,3.0513,0;7.581,3.9178,0;8.2638,3.7341,0;-1.4286,-.4774,0;-2.1111,-.6624,0;-2.2961,.02,0;4.1058,1.9311,0;4.6012,1.0624,0;-.6188,1.9401,0;7.3981,1.7285,0;

Duplicates CHEMBL5191399

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191399.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191399.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191399.sdf

Formula	C₂₂H₂₄Cl₂N₂O₄
MW	451.35
InChIKey	LDLMTCDMNCZYBH-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	3.7688
PSA	71.63
MR	120.416
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.00374
PM7_Total_Energy_ev	-5113.08216
PM7_Electronic_Energy_ev	-43724.19758
PM7_Dipole_Debye	8.84066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.047
PM7_LUMO_Energy_ev	-0.771
PM7_COSMO_Area_square_ang	422.77
PM7_COSMO_Volue_cubic_ang	509.01
PM7_Electron_Affinity_ev	0.771
PM7_Ionization_Energy_ev	9.047
PM7_Energy_Gap_ev	8.276
PM7_Global_Hardness_ev	4.138
PM7_Global_Softness_ev	0.2416626389560174
PM7_Chemical_Potential_ev	-4.909
PM7_Electronigativity_ev	4.909
PM7_Back_Donation_Energy_ev	-1.0345
PM7_Electrophilicity_ev	2.911827090381827
OPENEYE_Name	5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-7-[(~{R})-methoxy(oxetan-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
SMILES	c1c(c(c2c(c1Cl)CCN(C2=O)Cc3c(cc([nH]c3=O)C)C)Cl)C(C4COC4)OC
Canonical_SMILES	CO[C@@H](c1cc(Cl)c2c(c1Cl)C(=O)N(CC2)Cc1c(C)cc([nH]c1=O)C)C1COC1
InChI	1/C22H24Cl2N2O4/c1-11-6-12(2)25-21(27)16(11)8-26-5-4-14-17(23)7-15(19(24)18(14)22(26)28)20(29-3)13-9-30-10-13/h6-7,13,20H,4-5,8-10H2,1-3H3,(H,25,27)/f/h25H
InChI_3D	1S/C22H24Cl2N2O4/c1-11-6-12(2)25-21(27)16(11)8-26-5-4-14-17(23)7-15(19(24)18(14)22(26)28)20(29-3)13-9-30-10-13/h6-7,13,20H,4-5,8-10H2,1-3H3,(H,25,27)/t20-/m1/s1
AuxInfo	1/1/N:18,19,20,13,14,7,1,21,15,16,9,11,17,3,4,10,5,2,6,22,12,8,29,30,23,24,26,25,28,27/E:(9,10)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;s1d3;d2s4;;s2;s7;d9;d7;s10;s3;s13;;;s15s16;s9;s11;;s10;s4s17;s11s12;s8s14s21;d8;d12;s15s16;s20s22;s5;s6;s1;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;/rC:;1.7414,1.0089,0;1.7371,0,0;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;6.0955,3.4913,0;2.6125,1.5125,0;5.2289,2.9922,0;5.2222,1.9921,0;6.9641,2.9853,0;6.0907,1.4862,0;2.6039,-.5053,0;3.4805,-.0073,0;-3.2531,2.8742,0;-1.8882,3.2443,0;-2.3856,2.3768,0;4.3649,3.4955,0;7.8305,3.4845,0;-1.8624,-.2287,0;4.3535,1.4968,0;-.8675,1.5063,0;6.9661,1.9802,0;3.4848,1.0014,0;2.6154,2.5125,0;6.0839,.4862,0;-2.7557,3.7417,0;-1.3649,.6388,0;.8718,-1.4993,0;.8707,2.5185,0;-.4326,-.2506,0;6.0967,3.9913,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-3.5018,2.4405,0;-3.6868,3.1229,0;-1.6395,3.678,0;-1.4545,2.9956,0;-2.6343,1.9431,0;4.1132,3.0635,0;4.6165,3.9276,0;3.9328,3.7472,0;8.0801,3.0513,0;7.581,3.9178,0;8.2638,3.7341,0;-1.4286,-.4774,0;-2.1111,-.6624,0;-2.2961,.02,0;4.1058,1.9311,0;4.6012,1.0624,0;-.6188,1.9401,0;7.3981,1.7285,0;
Duplicates	CHEMBL5191399
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191399.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191399.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191399.sdf