CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190238_p7 (2532421)

Formula C₂₀H₂₇Cl₂N₂O

MW 382.35

InChIKey KFHMCKUPBHRIIT-XWUGLEPMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.66

logP 4.4913

PSA 24.75

MR 112.362

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.99961

PM7_Total_Energy_ev -4017.12048

PM7_Electronic_Energy_ev -35294.40691

PM7_Dipole_Debye 14.9666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.761

PM7_LUMO_Energy_ev -3.033

PM7_COSMO_Area_square_ang 368.71

PM7_COSMO_Volue_cubic_ang 458.4

PM7_Electron_Affinity_ev 3.033

PM7_Ionization_Energy_ev 11.761

PM7_Energy_Gap_ev 8.728

PM7_Global_Hardness_ev 4.364

PM7_Global_Softness_ev 0.229147571035747

PM7_Chemical_Potential_ev -7.397

PM7_Electronigativity_ev 7.397

PM7_Back_Donation_Energy_ev -1.091

PM7_Electrophilicity_ev 6.268974450045829

OPENEYE_Name 2-(3,4-dichlorophenyl)-1-[(1~{R},5~{S},8~{S})-8-pyrrolidin-1-ium-1-yl-2-azabicyclo[3.3.1]nonan-2-yl]ethanone

SMILES c1cc(c(cc1CC(=O)N2CCC3CCC(C2C3)[NH+]4CCCC4)Cl)Cl

Canonical_SMILES O=C(N1CC[C@H]2C[C@@H]1[C@H](CC2)[NH+]1CCCC1)Cc1ccc(c(c1)Cl)Cl

InChI 1/C20H26Cl2N2O/c21-16-5-3-15(11-17(16)22)13-20(25)24-10-7-14-4-6-18(19(24)12-14)23-8-1-2-9-23/h3,5,11,14,18-19H,1-2,4,6-10,12-13H2/p+1/fC20H27Cl2N2O/h23H/q+1

InChI_3D 1S/C20H26Cl2N2O/c21-16-5-3-15(11-17(16)22)13-20(25)24-10-7-14-4-6-18(19(24)12-14)23-8-1-2-9-23/h3,5,11,14,18-19H,1-2,4,6-10,12-13H2/p+1/t14-,18-,19+/m0/s1

AuxInfo 1/1/N:8,9,1,10,2,11,12,14,15,16,3,13,20,17,4,5,6,18,19,7,24,25,22,21,23/E:(1,2)(8,9)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;;s10;;;s8;s9;s12;s10s12s13;s11;s13s18;s4s7;s7s16s19;s14s15s18;d7;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s22;/rC:6.1864,-2.2408,0;7.1486,-1.9685,0;5.7091,-.5726,0;5.4654,-1.5478,0;7.3923,-.9933,0;6.6738,-.2904,0;3.5433,-2.1008,0;-1.2695,-3.3197,0;-.6042,-4.0683,0;.37,.9446,0;;2.2483,.9718,0;1.6891,.0207,0;-.7618,-2.4583,0;.3143,-3.669,0;2.6548,.0422,0;1.3015,1.3464,0;.4065,-.9296,0;1.3559,-1.2974,0;4.5044,-1.8243,0;2.2834,-.8863,0;.2161,-2.6692,0;3.3023,-3.0713,0;8.3545,-.721,0;6.9162,.6798,0;6.0651,-2.7259,0;7.5076,-2.3165,0;5.3486,-.2261,0;-1.6068,-3.6888,0;-1.6716,-3.0225,0;-.3577,-4.5033,0;-1.0108,-4.3592,0;-.1268,1.0011,0;.2967,1.4392,0;-.3907,-.312,0;-.4025,.2966,0;2.3051,1.4686,0;2.7427,1.0461,0;2.0929,.3156,0;2.1035,-.2591,0;-1.2171,-2.2517,0;-.6049,-1.9836,0;.8042,-3.5687,0;.4649,-4.1458,0;3.0462,.3533,0;3.0559,-.2563,0;1.2939,1.8463,0;-.0878,-1.0051,0;1.3678,-1.7973,0;4.3661,-1.3438,0;4.6426,-2.3048,0;.7161,-2.672,0;

Duplicates CHEMBL5190238_p7;CHEMBL5203422_p7;CHEMBL5208146_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190238_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190238_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190238_p7.sdf

Formula	C₂₀H₂₇Cl₂N₂O
MW	382.35
InChIKey	KFHMCKUPBHRIIT-XWUGLEPMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.66
logP	4.4913
PSA	24.75
MR	112.362
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.99961
PM7_Total_Energy_ev	-4017.12048
PM7_Electronic_Energy_ev	-35294.40691
PM7_Dipole_Debye	14.9666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.761
PM7_LUMO_Energy_ev	-3.033
PM7_COSMO_Area_square_ang	368.71
PM7_COSMO_Volue_cubic_ang	458.4
PM7_Electron_Affinity_ev	3.033
PM7_Ionization_Energy_ev	11.761
PM7_Energy_Gap_ev	8.728
PM7_Global_Hardness_ev	4.364
PM7_Global_Softness_ev	0.229147571035747
PM7_Chemical_Potential_ev	-7.397
PM7_Electronigativity_ev	7.397
PM7_Back_Donation_Energy_ev	-1.091
PM7_Electrophilicity_ev	6.268974450045829
OPENEYE_Name	2-(3,4-dichlorophenyl)-1-[(1~{R},5~{S},8~{S})-8-pyrrolidin-1-ium-1-yl-2-azabicyclo[3.3.1]nonan-2-yl]ethanone
SMILES	c1cc(c(cc1CC(=O)N2CCC3CCC(C2C3)[NH+]4CCCC4)Cl)Cl
Canonical_SMILES	O=C(N1CC[C@H]2C[C@@H]1[C@H](CC2)[NH+]1CCCC1)Cc1ccc(c(c1)Cl)Cl
InChI	1/C20H26Cl2N2O/c21-16-5-3-15(11-17(16)22)13-20(25)24-10-7-14-4-6-18(19(24)12-14)23-8-1-2-9-23/h3,5,11,14,18-19H,1-2,4,6-10,12-13H2/p+1/fC20H27Cl2N2O/h23H/q+1
InChI_3D	1S/C20H26Cl2N2O/c21-16-5-3-15(11-17(16)22)13-20(25)24-10-7-14-4-6-18(19(24)12-14)23-8-1-2-9-23/h3,5,11,14,18-19H,1-2,4,6-10,12-13H2/p+1/t14-,18-,19+/m0/s1
AuxInfo	1/1/N:8,9,1,10,2,11,12,14,15,16,3,13,20,17,4,5,6,18,19,7,24,25,22,21,23/E:(1,2)(8,9)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;;s10;;;s8;s9;s12;s10s12s13;s11;s13s18;s4s7;s7s16s19;s14s15s18;d7;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s22;/rC:6.1864,-2.2408,0;7.1486,-1.9685,0;5.7091,-.5726,0;5.4654,-1.5478,0;7.3923,-.9933,0;6.6738,-.2904,0;3.5433,-2.1008,0;-1.2695,-3.3197,0;-.6042,-4.0683,0;.37,.9446,0;;2.2483,.9718,0;1.6891,.0207,0;-.7618,-2.4583,0;.3143,-3.669,0;2.6548,.0422,0;1.3015,1.3464,0;.4065,-.9296,0;1.3559,-1.2974,0;4.5044,-1.8243,0;2.2834,-.8863,0;.2161,-2.6692,0;3.3023,-3.0713,0;8.3545,-.721,0;6.9162,.6798,0;6.0651,-2.7259,0;7.5076,-2.3165,0;5.3486,-.2261,0;-1.6068,-3.6888,0;-1.6716,-3.0225,0;-.3577,-4.5033,0;-1.0108,-4.3592,0;-.1268,1.0011,0;.2967,1.4392,0;-.3907,-.312,0;-.4025,.2966,0;2.3051,1.4686,0;2.7427,1.0461,0;2.0929,.3156,0;2.1035,-.2591,0;-1.2171,-2.2517,0;-.6049,-1.9836,0;.8042,-3.5687,0;.4649,-4.1458,0;3.0462,.3533,0;3.0559,-.2563,0;1.2939,1.8463,0;-.0878,-1.0051,0;1.3678,-1.7973,0;4.3661,-1.3438,0;4.6426,-2.3048,0;.7161,-2.672,0;
Duplicates	CHEMBL5190238_p7;CHEMBL5203422_p7;CHEMBL5208146_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190238_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190238_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190238_p7.sdf