CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194958_p0 (2537620)

Formula C₂₁H₁₉NO₃S

MW 365.45

InChIKey GZDVPCCSQSMAFY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 2

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 0

XLogP3 0

XLogP 4.05

logP 4.3927

PSA 67.01

MR 105.832

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.92554

PM7_Total_Energy_ev -4083.83215

PM7_Electronic_Energy_ev -33605.30979

PM7_Dipole_Debye 2.55698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.355

PM7_LUMO_Energy_ev -0.585

PM7_COSMO_Area_square_ang 365.53

PM7_COSMO_Volue_cubic_ang 417.46

PM7_Electron_Affinity_ev 0.585

PM7_Ionization_Energy_ev 8.355

PM7_Energy_Gap_ev 7.77

PM7_Global_Hardness_ev 3.885

PM7_Global_Softness_ev 0.2574002574002574

PM7_Chemical_Potential_ev -4.47

PM7_Electronigativity_ev 4.47

PM7_Back_Donation_Energy_ev -0.97125

PM7_Electrophilicity_ev 2.5715444015444016

OPENEYE_Name ethyl (3~{R},11~{R},12~{R})-2-oxa-7-thia-11-azapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{16,21}]henicosa-1(13),4(8),5,14,16,18,20-heptaene-12-carboxylate

SMILES c1ccc2c(c1)ccc3c2OC4c5ccsc5CCN4C3C(=O)OCC

Canonical_SMILES CCOC(=O)[C@@H]1N2CCc3c([C@H]2Oc2c1ccc1c2cccc1)ccs3

InChI 1/C21H19NO3S/c1-2-24-21(23)18-16-8-7-13-5-3-4-6-14(13)19(16)25-20-15-10-12-26-17(15)9-11-22(18)20/h3-8,10,12,18,20H,2,9,11H2,1H3

InChI_3D 1S/C21H19NO3S/c1-2-24-21(23)18-16-8-7-13-5-3-4-6-14(13)19(16)25-20-15-10-12-26-17(15)9-11-22(18)20/h3-8,10,12,18,20H,2,9,11H2,1H3/t18-,20-/m1/s1

AuxInfo 1/0/N:20,21,1,2,3,4,5,6,16,7,17,8,9,10,12,11,14,18,13,19,15,22,23,25,24,26/rA:45cCCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;d3s5;d4s9;s6;s7;s10d11;d12;;s14;s16;s11s15;s12;;s20;s17s18s19;d15;s13s19;s15s21;s8s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;2.5,-.866,0;3,-1.7321,0;.0218,-5.4041,0;-.0827,-6.3986,0;1.5,-.866,0;1,-1.7321,0;2.5,-2.5981,0;1,-5.1962,0;1.5,-2.5981,0;1.5,-6.0622,0;4.3406,-2.3392,0;2.5,-6.0622,0;3,-5.1962,0;3,-3.4641,0;1.5,-4.3301,0;5.6276,-4.6509,0;5.4539,-3.6661,0;2.5,-4.3301,0;4.1669,-1.3544,0;1,-3.4641,0;5.2803,-2.6812,0;.8309,-6.8053,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.75,-.433,0;3.5,-1.7321,0;-.3497,-5.0695,0;-.5157,-6.6486,0;2.9698,-6.2332,0;2.4132,-6.5546,0;3.383,-4.8748,0;3.383,-5.5175,0;3.383,-3.7855,0;1,-4.3301,0;6.12,-4.564,0;5.1352,-4.7377,0;5.7144,-5.1433,0;4.9615,-3.7529,0;5.9463,-3.5792,0;

Duplicates CHEMBL5194958_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194958_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194958_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194958_p0.sdf

Formula	C₂₁H₁₉NO₃S
MW	365.45
InChIKey	GZDVPCCSQSMAFY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	2
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	0
XLogP3	0
XLogP	4.05
logP	4.3927
PSA	67.01
MR	105.832
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.92554
PM7_Total_Energy_ev	-4083.83215
PM7_Electronic_Energy_ev	-33605.30979
PM7_Dipole_Debye	2.55698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.355
PM7_LUMO_Energy_ev	-0.585
PM7_COSMO_Area_square_ang	365.53
PM7_COSMO_Volue_cubic_ang	417.46
PM7_Electron_Affinity_ev	0.585
PM7_Ionization_Energy_ev	8.355
PM7_Energy_Gap_ev	7.77
PM7_Global_Hardness_ev	3.885
PM7_Global_Softness_ev	0.2574002574002574
PM7_Chemical_Potential_ev	-4.47
PM7_Electronigativity_ev	4.47
PM7_Back_Donation_Energy_ev	-0.97125
PM7_Electrophilicity_ev	2.5715444015444016
OPENEYE_Name	ethyl (3~{R},11~{R},12~{R})-2-oxa-7-thia-11-azapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{16,21}]henicosa-1(13),4(8),5,14,16,18,20-heptaene-12-carboxylate
SMILES	c1ccc2c(c1)ccc3c2OC4c5ccsc5CCN4C3C(=O)OCC
Canonical_SMILES	CCOC(=O)[C@@H]1N2CCc3c([C@H]2Oc2c1ccc1c2cccc1)ccs3
InChI	1/C21H19NO3S/c1-2-24-21(23)18-16-8-7-13-5-3-4-6-14(13)19(16)25-20-15-10-12-26-17(15)9-11-22(18)20/h3-8,10,12,18,20H,2,9,11H2,1H3
InChI_3D	1S/C21H19NO3S/c1-2-24-21(23)18-16-8-7-13-5-3-4-6-14(13)19(16)25-20-15-10-12-26-17(15)9-11-22(18)20/h3-8,10,12,18,20H,2,9,11H2,1H3/t18-,20-/m1/s1
AuxInfo	1/0/N:20,21,1,2,3,4,5,6,16,7,17,8,9,10,12,11,14,18,13,19,15,22,23,25,24,26/rA:45cCCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;d3s5;d4s9;s6;s7;s10d11;d12;;s14;s16;s11s15;s12;;s20;s17s18s19;d15;s13s19;s15s21;s8s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;2.5,-.866,0;3,-1.7321,0;.0218,-5.4041,0;-.0827,-6.3986,0;1.5,-.866,0;1,-1.7321,0;2.5,-2.5981,0;1,-5.1962,0;1.5,-2.5981,0;1.5,-6.0622,0;4.3406,-2.3392,0;2.5,-6.0622,0;3,-5.1962,0;3,-3.4641,0;1.5,-4.3301,0;5.6276,-4.6509,0;5.4539,-3.6661,0;2.5,-4.3301,0;4.1669,-1.3544,0;1,-3.4641,0;5.2803,-2.6812,0;.8309,-6.8053,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.75,-.433,0;3.5,-1.7321,0;-.3497,-5.0695,0;-.5157,-6.6486,0;2.9698,-6.2332,0;2.4132,-6.5546,0;3.383,-4.8748,0;3.383,-5.5175,0;3.383,-3.7855,0;1,-4.3301,0;6.12,-4.564,0;5.1352,-4.7377,0;5.7144,-5.1433,0;4.9615,-3.7529,0;5.9463,-3.5792,0;
Duplicates	CHEMBL5194958_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194958_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194958_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194958_p0.sdf