CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194958_p7 (2537621)

Formula C₂₁H₂₀NO₃S

MW 366.45

InChIKey GZDVPCCSQSMAFY-MPRPHMHWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 4.6069

PSA 68.21

MR 106.795

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.02348

PM7_Total_Energy_ev -4090.77855

PM7_Electronic_Energy_ev -34325.01136

PM7_Dipole_Debye 6.42623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.342

PM7_LUMO_Energy_ev -3.91

PM7_COSMO_Area_square_ang 360.81

PM7_COSMO_Volue_cubic_ang 422.2

PM7_Electron_Affinity_ev 3.91

PM7_Ionization_Energy_ev 11.342

PM7_Energy_Gap_ev 7.432

PM7_Global_Hardness_ev 3.716

PM7_Global_Softness_ev 0.2691065662002153

PM7_Chemical_Potential_ev -7.626

PM7_Electronigativity_ev 7.626

PM7_Back_Donation_Energy_ev -0.929

PM7_Electrophilicity_ev 7.825064047362756

OPENEYE_Name ethyl (3~{R},11~{R},12~{R})-2-oxa-7-thia-11-azoniapentacyclo[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)ccc3c2OC4c5ccsc5CC[NH+]4C3C(=O)OCC

Canonical_SMILES CCOC(=O)[C@H]1c2ccc3c(c2O[C@H]2[N@@H+]1CCc1c2ccs1)cccc3

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/p+1/fC21H20NO3S/h22H/q+1

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/p+1/t18-,20-/m1/s1

AuxInfo 1/1/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/F:m/rA:46cCCCCCCCCCCCCCCCCCCCCCN+OOOSHHHHHHHHHHHHHHHHHHHH/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;s22;/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;2.25,-4.7631,0;

Duplicates CHEMBL5194958_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194958_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194958_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194958_p7.sdf

Formula	C₂₁H₂₀NO₃S
MW	366.45
InChIKey	GZDVPCCSQSMAFY-MPRPHMHWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	4.6069
PSA	68.21
MR	106.795
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.02348
PM7_Total_Energy_ev	-4090.77855
PM7_Electronic_Energy_ev	-34325.01136
PM7_Dipole_Debye	6.42623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.342
PM7_LUMO_Energy_ev	-3.91
PM7_COSMO_Area_square_ang	360.81
PM7_COSMO_Volue_cubic_ang	422.2
PM7_Electron_Affinity_ev	3.91
PM7_Ionization_Energy_ev	11.342
PM7_Energy_Gap_ev	7.432
PM7_Global_Hardness_ev	3.716
PM7_Global_Softness_ev	0.2691065662002153
PM7_Chemical_Potential_ev	-7.626
PM7_Electronigativity_ev	7.626
PM7_Back_Donation_Energy_ev	-0.929
PM7_Electrophilicity_ev	7.825064047362756
OPENEYE_Name	ethyl (3~{R},11~{R},12~{R})-2-oxa-7-thia-11-azoniapentacyclo[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)ccc3c2OC4c5ccsc5CC[NH+]4C3C(=O)OCC
Canonical_SMILES	CCOC(=O)[C@H]1c2ccc3c(c2O[C@H]2[N@@H+]1CCc1c2ccs1)cccc3
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/p+1/fC21H20NO3S/h22H/q+1
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/p+1/t18-,20-/m1/s1
AuxInfo	1/1/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/F:m/rA:46cCCCCCCCCCCCCCCCCCCCCCN+OOOSHHHHHHHHHHHHHHHHHHHH/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;s22;/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;2.25,-4.7631,0;
Duplicates	CHEMBL5194958_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194958_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194958_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194958_p7.sdf