CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102052_p7 (2218)

Formula C₂₃H₂₅N₂O₂S

MW 393.52

InChIKey KCEKMNJYZIZWOQ-PWHHWFGBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 1

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 4.44

logP 3.573

PSA 60.97

MR 114.462

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.12273

PM7_Total_Energy_ev -4295.12717

PM7_Electronic_Energy_ev -39303.47502

PM7_Dipole_Debye 17.88084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.209

PM7_LUMO_Energy_ev -3.833

PM7_COSMO_Area_square_ang 380.58

PM7_COSMO_Volue_cubic_ang 490.11

PM7_Electron_Affinity_ev 3.833

PM7_Ionization_Energy_ev 11.209

PM7_Energy_Gap_ev 7.376

PM7_Global_Hardness_ev 3.688

PM7_Global_Softness_ev 0.27114967462039047

PM7_Chemical_Potential_ev -7.521

PM7_Electronigativity_ev 7.521

PM7_Back_Donation_Energy_ev -0.922

PM7_Electrophilicity_ev 7.668850460954447

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

SMILES c1ccc(cc1)C2C(c3ccc(n3-c4ccccc4S2)C[NH+](C)C)OC(=O)C

Canonical_SMILES CC(=O)O[C@H]1[C@H](Sc2c(n3c1ccc3C[NH+](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/p+1/fC23H25N2O2S/h24H/q+1

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/p+1/t22-,23-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;-2.733,4.6371,0;0,3.0104,0;-.4339,3.9114,0;-2.882,3.6483,0;2.2686,7.9151,0;3.6399,7.5695,0;1.923,6.5437,0;.9749,5.0349,0;2.7815,7.0566,0;-3.5148,5.2606,0;-1.8021,5.0025,0;.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;-3.3764,3.7228,0;-2.3876,3.5738,0;-2.9565,3.1539,0;2.6978,8.1715,0;1.8393,7.6586,0;2.0121,8.3443,0;3.3835,7.9988,0;3.8964,7.1403,0;4.0691,7.826,0;1.6666,6.973,0;2.1795,6.1145,0;3.0379,6.6274,0;

Duplicates CHEMBL102052_p7;CHEMBL442147_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102052_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102052_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102052_p7.sdf

Formula	C₂₃H₂₅N₂O₂S
MW	393.52
InChIKey	KCEKMNJYZIZWOQ-PWHHWFGBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	1
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	4.44
logP	3.573
PSA	60.97
MR	114.462
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.12273
PM7_Total_Energy_ev	-4295.12717
PM7_Electronic_Energy_ev	-39303.47502
PM7_Dipole_Debye	17.88084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.209
PM7_LUMO_Energy_ev	-3.833
PM7_COSMO_Area_square_ang	380.58
PM7_COSMO_Volue_cubic_ang	490.11
PM7_Electron_Affinity_ev	3.833
PM7_Ionization_Energy_ev	11.209
PM7_Energy_Gap_ev	7.376
PM7_Global_Hardness_ev	3.688
PM7_Global_Softness_ev	0.27114967462039047
PM7_Chemical_Potential_ev	-7.521
PM7_Electronigativity_ev	7.521
PM7_Back_Donation_Energy_ev	-0.922
PM7_Electrophilicity_ev	7.668850460954447
OPENEYE_Name	[(6~{R},7~{R})-7-acetoxy-6-phenyl-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-10-yl]methyl-dimethyl-ammonium
SMILES	c1ccc(cc1)C2C(c3ccc(n3-c4ccccc4S2)C[NH+](C)C)OC(=O)C
Canonical_SMILES	CC(=O)O[C@H]1[C@H](Sc2c(n3c1ccc3C[NH+](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/p+1/fC23H25N2O2S/h24H/q+1
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/p+1/t22-,23-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;-2.733,4.6371,0;0,3.0104,0;-.4339,3.9114,0;-2.882,3.6483,0;2.2686,7.9151,0;3.6399,7.5695,0;1.923,6.5437,0;.9749,5.0349,0;2.7815,7.0566,0;-3.5148,5.2606,0;-1.8021,5.0025,0;.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;-3.3764,3.7228,0;-2.3876,3.5738,0;-2.9565,3.1539,0;2.6978,8.1715,0;1.8393,7.6586,0;2.0121,8.3443,0;3.3835,7.9988,0;3.8964,7.1403,0;4.0691,7.826,0;1.6666,6.973,0;2.1795,6.1145,0;3.0379,6.6274,0;
Duplicates	CHEMBL102052_p7;CHEMBL442147_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102052_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102052_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102052_p7.sdf