CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197603_s0 (2540480)

Formula C₂₀H₂₀ClNO₂

MW 341.84

InChIKey CWIYQCCZRQZXJB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 4.8892

PSA 21.7

MR 99.013

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.24143

PM7_Total_Energy_ev -3768.76934

PM7_Electronic_Energy_ev -29669.73203

PM7_Dipole_Debye 4.18534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.042

PM7_LUMO_Energy_ev -0.296

PM7_COSMO_Area_square_ang 343.39

PM7_COSMO_Volue_cubic_ang 396.59

PM7_Electron_Affinity_ev 0.296

PM7_Ionization_Energy_ev 8.042

PM7_Energy_Gap_ev 7.746

PM7_Global_Hardness_ev 3.873

PM7_Global_Softness_ev 0.2581977794990963

PM7_Chemical_Potential_ev -4.169

PM7_Electronigativity_ev 4.169

PM7_Back_Donation_Energy_ev -0.96825

PM7_Electrophilicity_ev 2.2438111283242965

OPENEYE_Name 1-[(9~{R})-5-chloro-9-(oxetan-3-yl)-9~{H}-xanthen-3-yl]pyrrolidine

SMILES c1cc2c(c(c1)Cl)Oc3cc(ccc3C2C4COC4)N5CCCC5

Canonical_SMILES Clc1cccc2c1Oc1cc(ccc1[C@H]2C1COC1)N1CCCC1

InChI 1/C20H20ClNO2/c21-17-5-3-4-16-19(13-11-23-12-13)15-7-6-14(22-8-1-2-9-22)10-18(15)24-20(16)17/h3-7,10,13,19H,1-2,8-9,11-12H2

InChI_3D 1S/C20H20ClNO2/c21-17-5-3-4-16-19(13-11-23-12-13)15-7-6-14(22-8-1-2-9-22)10-18(15)24-20(16)17/h3-7,10,13,19H,1-2,8-9,11-12H2/t19-/m1/s1

AuxInfo 1/0/N:13,14,1,2,5,4,3,15,16,6,17,18,20,9,8,7,12,10,19,11,24,21,23,22/E:(1,2)(8,9)(11,12)/rA:44cCCCCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s4d6;s6d8;d7;d5s11;;s13;s13;s14;;;s7s8;s17s18s19;s9s15s16;s10s11;s17s18;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:2.2341,7.5631,0;1.3605,7.065,0;-.3761,4.0567,0;-.3738,3.0466,0;3.1053,7.0607,0;1.3701,3.0488,0;1.3669,6.0594,0;.4969,4.5552,0;.4993,2.5426,0;1.37,4.0513,0;2.2375,5.5559,0;3.1028,6.0603,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.4363,8.1501,0;-1.0382,6.8705,0;.4957,5.5629,0;-.0974,7.2093,0;.5008,1.5426,0;2.2367,4.5559,0;-1.377,7.8112,0;3.9692,5.561,0;2.2353,8.0631,0;.9274,7.3148,0;-.8088,4.3072,0;-.8065,2.7961,0;3.5386,7.3103,0;1.8035,2.7995,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.0341,8.3195,0;-.6057,8.6205,0;-1.5086,6.701,0;-.8687,6.4001,0;.0032,5.4766,0;.373,7.3788,0;

Duplicates CHEMBL5197603_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197603_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197603_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197603_s0.sdf

Formula	C₂₀H₂₀ClNO₂
MW	341.84
InChIKey	CWIYQCCZRQZXJB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	4.8892
PSA	21.7
MR	99.013
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.24143
PM7_Total_Energy_ev	-3768.76934
PM7_Electronic_Energy_ev	-29669.73203
PM7_Dipole_Debye	4.18534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.042
PM7_LUMO_Energy_ev	-0.296
PM7_COSMO_Area_square_ang	343.39
PM7_COSMO_Volue_cubic_ang	396.59
PM7_Electron_Affinity_ev	0.296
PM7_Ionization_Energy_ev	8.042
PM7_Energy_Gap_ev	7.746
PM7_Global_Hardness_ev	3.873
PM7_Global_Softness_ev	0.2581977794990963
PM7_Chemical_Potential_ev	-4.169
PM7_Electronigativity_ev	4.169
PM7_Back_Donation_Energy_ev	-0.96825
PM7_Electrophilicity_ev	2.2438111283242965
OPENEYE_Name	1-[(9~{R})-5-chloro-9-(oxetan-3-yl)-9~{H}-xanthen-3-yl]pyrrolidine
SMILES	c1cc2c(c(c1)Cl)Oc3cc(ccc3C2C4COC4)N5CCCC5
Canonical_SMILES	Clc1cccc2c1Oc1cc(ccc1[C@H]2C1COC1)N1CCCC1
InChI	1/C20H20ClNO2/c21-17-5-3-4-16-19(13-11-23-12-13)15-7-6-14(22-8-1-2-9-22)10-18(15)24-20(16)17/h3-7,10,13,19H,1-2,8-9,11-12H2
InChI_3D	1S/C20H20ClNO2/c21-17-5-3-4-16-19(13-11-23-12-13)15-7-6-14(22-8-1-2-9-22)10-18(15)24-20(16)17/h3-7,10,13,19H,1-2,8-9,11-12H2/t19-/m1/s1
AuxInfo	1/0/N:13,14,1,2,5,4,3,15,16,6,17,18,20,9,8,7,12,10,19,11,24,21,23,22/E:(1,2)(8,9)(11,12)/rA:44cCCCCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s4d6;s6d8;d7;d5s11;;s13;s13;s14;;;s7s8;s17s18s19;s9s15s16;s10s11;s17s18;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:2.2341,7.5631,0;1.3605,7.065,0;-.3761,4.0567,0;-.3738,3.0466,0;3.1053,7.0607,0;1.3701,3.0488,0;1.3669,6.0594,0;.4969,4.5552,0;.4993,2.5426,0;1.37,4.0513,0;2.2375,5.5559,0;3.1028,6.0603,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.4363,8.1501,0;-1.0382,6.8705,0;.4957,5.5629,0;-.0974,7.2093,0;.5008,1.5426,0;2.2367,4.5559,0;-1.377,7.8112,0;3.9692,5.561,0;2.2353,8.0631,0;.9274,7.3148,0;-.8088,4.3072,0;-.8065,2.7961,0;3.5386,7.3103,0;1.8035,2.7995,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.0341,8.3195,0;-.6057,8.6205,0;-1.5086,6.701,0;-.8687,6.4001,0;.0032,5.4766,0;.373,7.3788,0;
Duplicates	CHEMBL5197603_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197603_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197603_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197603_s0.sdf