CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102052_p0 (2217)

Formula C₂₃H₂₄N₂O₂S

MW 392.51

InChIKey KCEKMNJYZIZWOQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 1

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 4.44

logP 4.9901

PSA 59.77

MR 113.204

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.81879

PM7_Total_Energy_ev -4287.72635

PM7_Electronic_Energy_ev -38571.49426

PM7_Dipole_Debye 5.12191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.578

PM7_LUMO_Energy_ev -0.633

PM7_COSMO_Area_square_ang 379.97

PM7_COSMO_Volue_cubic_ang 483.49

PM7_Electron_Affinity_ev 0.633

PM7_Ionization_Energy_ev 8.578

PM7_Energy_Gap_ev 7.945

PM7_Global_Hardness_ev 3.9725

PM7_Global_Softness_ev 0.2517306482064191

PM7_Chemical_Potential_ev -4.6055

PM7_Electronigativity_ev 4.6055

PM7_Back_Donation_Energy_ev -0.993125

PM7_Electrophilicity_ev 2.669682850849591

OPENEYE_Name [(6~{R},7~{R})-10-[(dimethylamino)methyl]-6-phenyl-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate

SMILES c1ccc(cc1)C2C(c3ccc(n3-c4ccccc4S2)CN(C)C)OC(=O)C

Canonical_SMILES CC(=O)O[C@H]1[C@H](Sc2c(n3c1ccc3CN(C)C)cccc2)c1ccccc1

InChI 1/C23H24N2O2S/c1-16(26)27-22-20-14-13-18(15-24(2)3)25(20)19-11-7-8-12-21(19)28-23(22)17-9-5-4-6-10-17/h4-14,22-23H,15H2,1-3H3

InChI_3D 1S/C23H24N2O2S/c1-16(26)27-22-20-14-13-18(15-24(2)3)25(20)19-11-7-8-12-21(19)28-23(22)17-9-5-4-6-10-17/h4-14,22-23H,15H2,1-3H3/t22-,23-/m1/s1

AuxInfo 1/0/N:20,21,22,1,2,3,4,5,6,7,8,9,11,10,23,17,12,16,13,15,14,19,18,25,24,26,27,28/E:(2,3)(5,6)(9,10)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;s10;d6s7;d8;d9s13;d10;d11;;s12;s15s18;s17;;;s16;s13s15s16;s21s22s23;d17;s17s19;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.4888,4.4114,0;-3.4888,3.4114,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6228,4.9114,0;-2.6228,2.9114,0;.5129,5.6708,0;-.145,6.4239,0;0,2.0104,0;-1.7568,4.4114,0;-1.7568,3.4114,0;0,4.8123,0;-1.0646,6.0308,0;2.1466,4.1695,0;0,3.0104,0;.4339,3.9114,0;2.9284,4.793,0;-3.4103,8.4412,0;-4.2987,6.9543,0;-2.5669,6.9284,0;-.9749,5.0349,0;-3.4253,7.4413,0;2.2956,3.1807,0;1.2157,4.5349,0;-.9749,2.7879,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.9218,4.6614,0;-3.9218,3.1614,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.6228,5.4114,0;-2.6228,2.4114,0;1.0109,5.7156,0;-.0338,6.9113,0;.4875,2.8991,0;.8248,3.5996,0;3.2402,4.4021,0;2.6167,5.1839,0;3.3193,5.1048,0;-3.9103,8.4487,0;-2.9104,8.4337,0;-3.4029,8.9411,0;-4.5422,7.391,0;-4.0552,6.5176,0;-4.7354,6.7108,0;-2.8233,6.4992,0;-2.3104,7.3576,0;

Duplicates CHEMBL102052_p0;CHEMBL442147_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102052_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102052_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102052_p0.sdf

Formula	C₂₃H₂₄N₂O₂S
MW	392.51
InChIKey	KCEKMNJYZIZWOQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	1
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	4.44
logP	4.9901
PSA	59.77
MR	113.204
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.81879
PM7_Total_Energy_ev	-4287.72635
PM7_Electronic_Energy_ev	-38571.49426
PM7_Dipole_Debye	5.12191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.578
PM7_LUMO_Energy_ev	-0.633
PM7_COSMO_Area_square_ang	379.97
PM7_COSMO_Volue_cubic_ang	483.49
PM7_Electron_Affinity_ev	0.633
PM7_Ionization_Energy_ev	8.578
PM7_Energy_Gap_ev	7.945
PM7_Global_Hardness_ev	3.9725
PM7_Global_Softness_ev	0.2517306482064191
PM7_Chemical_Potential_ev	-4.6055
PM7_Electronigativity_ev	4.6055
PM7_Back_Donation_Energy_ev	-0.993125
PM7_Electrophilicity_ev	2.669682850849591
OPENEYE_Name	[(6~{R},7~{R})-10-[(dimethylamino)methyl]-6-phenyl-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate
SMILES	c1ccc(cc1)C2C(c3ccc(n3-c4ccccc4S2)CN(C)C)OC(=O)C
Canonical_SMILES	CC(=O)O[C@H]1[C@H](Sc2c(n3c1ccc3CN(C)C)cccc2)c1ccccc1
InChI	1/C23H24N2O2S/c1-16(26)27-22-20-14-13-18(15-24(2)3)25(20)19-11-7-8-12-21(19)28-23(22)17-9-5-4-6-10-17/h4-14,22-23H,15H2,1-3H3
InChI_3D	1S/C23H24N2O2S/c1-16(26)27-22-20-14-13-18(15-24(2)3)25(20)19-11-7-8-12-21(19)28-23(22)17-9-5-4-6-10-17/h4-14,22-23H,15H2,1-3H3/t22-,23-/m1/s1
AuxInfo	1/0/N:20,21,22,1,2,3,4,5,6,7,8,9,11,10,23,17,12,16,13,15,14,19,18,25,24,26,27,28/E:(2,3)(5,6)(9,10)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;s10;d6s7;d8;d9s13;d10;d11;;s12;s15s18;s17;;;s16;s13s15s16;s21s22s23;d17;s17s19;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.4888,4.4114,0;-3.4888,3.4114,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6228,4.9114,0;-2.6228,2.9114,0;.5129,5.6708,0;-.145,6.4239,0;0,2.0104,0;-1.7568,4.4114,0;-1.7568,3.4114,0;0,4.8123,0;-1.0646,6.0308,0;2.1466,4.1695,0;0,3.0104,0;.4339,3.9114,0;2.9284,4.793,0;-3.4103,8.4412,0;-4.2987,6.9543,0;-2.5669,6.9284,0;-.9749,5.0349,0;-3.4253,7.4413,0;2.2956,3.1807,0;1.2157,4.5349,0;-.9749,2.7879,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.9218,4.6614,0;-3.9218,3.1614,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.6228,5.4114,0;-2.6228,2.4114,0;1.0109,5.7156,0;-.0338,6.9113,0;.4875,2.8991,0;.8248,3.5996,0;3.2402,4.4021,0;2.6167,5.1839,0;3.3193,5.1048,0;-3.9103,8.4487,0;-2.9104,8.4337,0;-3.4029,8.9411,0;-4.5422,7.391,0;-4.0552,6.5176,0;-4.7354,6.7108,0;-2.8233,6.4992,0;-2.3104,7.3576,0;
Duplicates	CHEMBL102052_p0;CHEMBL442147_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102052_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102052_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102052_p0.sdf