CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111670_s0_p7 (12737)

Formula C₂₀H₂₅N₂O₃S

MW 373.49

InChIKey NZHUXMZTSSZXSB-XFPBLJKPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 1.4456

PSA 79.51

MR 108.914

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.54096

PM7_Total_Energy_ev -4222.08783

PM7_Electronic_Energy_ev -35732.38409

PM7_Dipole_Debye 19.40689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.975

PM7_LUMO_Energy_ev -3.898

PM7_COSMO_Area_square_ang 376.02

PM7_COSMO_Volue_cubic_ang 451.01

PM7_Electron_Affinity_ev 3.898

PM7_Ionization_Energy_ev 10.975

PM7_Energy_Gap_ev 7.077

PM7_Global_Hardness_ev 3.5385

PM7_Global_Softness_ev 0.2826056238519147

PM7_Chemical_Potential_ev -7.4365

PM7_Electronigativity_ev 7.4365

PM7_Back_Donation_Energy_ev -0.884625

PM7_Electrophilicity_ev 7.8142620107390135

OPENEYE_Name 2-[(2~{R},3~{R})-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethyl-ammonium

SMILES c1ccc2c(c1)N(C(=O)C(C(S2)c3ccc(cc3)OC)O)CC[NH+](C)C

Canonical_SMILES COc1ccc(cc1)[C@H]1Sc2ccccc2N(C(=O)[C@H]1O)CC[NH+](C)C

InChI 1/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3/p+1/fC20H25N2O3S/h21H/q+1

InChI_3D 1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3/p+1/t18-,19+/m0/s1

AuxInfo 1/1/N:16,17,18,1,2,5,8,3,4,6,7,20,19,9,11,10,12,15,14,13,22,21,24,23,25,26/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;;s9;s13s14;;;;;s19;s10s13s19;s16s17s20;d13;s15;s11s18;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s24;s22;/rC:3.9567,-.5076,0;3.9596,.4979,0;1.3049,2.414,0;-.4301,2.4128,0;3.0837,-1.0052,0;1.3042,3.4192,0;-.4308,3.418,0;3.0895,1.006,0;.4377,1.9159,0;2.2192,-.5026,0;.4364,3.9263,0;2.222,.5029,0;.436,-.9143,0;.4384,.9159,0;;1.1217,-4.284,0;2.3203,-5.0345,0;1.3014,5.4269,0;1.6481,-2.1108,0;1.8722,-3.0854,0;1.4241,-1.1362,0;2.0962,-4.0599,0;-.1876,-1.696,0;-1.3685,1.0907,0;.4357,4.9263,0;1.429,1.1418,0;4.3887,-.7594,0;4.3936,.7462,0;1.7377,2.1636,0;-.8626,2.1619,0;3.0816,-1.5052,0;1.7378,3.6682,0;-.8647,3.6665,0;3.0903,1.506,0;-.0492,1.0264,0;-.3915,-.3111,0;1.0096,-3.7967,0;1.2337,-4.7713,0;.6344,-4.396,0;1.833,-5.1465,0;2.8076,-4.9225,0;2.4323,-5.5218,0;1.5517,4.994,0;1.0511,5.8597,0;1.7343,5.6772,0;1.1609,-2.2228,0;2.1354,-1.9988,0;1.3849,-3.1974,0;2.3595,-2.9733,0;-1.8339,.9079,0;2.5835,-3.9479,0;

Duplicates CHEMBL111670_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111670_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111670_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111670_s0_p7.sdf

Formula	C₂₀H₂₅N₂O₃S
MW	373.49
InChIKey	NZHUXMZTSSZXSB-XFPBLJKPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	1.4456
PSA	79.51
MR	108.914
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.54096
PM7_Total_Energy_ev	-4222.08783
PM7_Electronic_Energy_ev	-35732.38409
PM7_Dipole_Debye	19.40689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.975
PM7_LUMO_Energy_ev	-3.898
PM7_COSMO_Area_square_ang	376.02
PM7_COSMO_Volue_cubic_ang	451.01
PM7_Electron_Affinity_ev	3.898
PM7_Ionization_Energy_ev	10.975
PM7_Energy_Gap_ev	7.077
PM7_Global_Hardness_ev	3.5385
PM7_Global_Softness_ev	0.2826056238519147
PM7_Chemical_Potential_ev	-7.4365
PM7_Electronigativity_ev	7.4365
PM7_Back_Donation_Energy_ev	-0.884625
PM7_Electrophilicity_ev	7.8142620107390135
OPENEYE_Name	2-[(2~{R},3~{R})-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)N(C(=O)C(C(S2)c3ccc(cc3)OC)O)CC[NH+](C)C
Canonical_SMILES	COc1ccc(cc1)[C@H]1Sc2ccccc2N(C(=O)[C@H]1O)CC[NH+](C)C
InChI	1/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3/p+1/fC20H25N2O3S/h21H/q+1
InChI_3D	1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3/p+1/t18-,19+/m0/s1
AuxInfo	1/1/N:16,17,18,1,2,5,8,3,4,6,7,20,19,9,11,10,12,15,14,13,22,21,24,23,25,26/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;;s9;s13s14;;;;;s19;s10s13s19;s16s17s20;d13;s15;s11s18;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s24;s22;/rC:3.9567,-.5076,0;3.9596,.4979,0;1.3049,2.414,0;-.4301,2.4128,0;3.0837,-1.0052,0;1.3042,3.4192,0;-.4308,3.418,0;3.0895,1.006,0;.4377,1.9159,0;2.2192,-.5026,0;.4364,3.9263,0;2.222,.5029,0;.436,-.9143,0;.4384,.9159,0;;1.1217,-4.284,0;2.3203,-5.0345,0;1.3014,5.4269,0;1.6481,-2.1108,0;1.8722,-3.0854,0;1.4241,-1.1362,0;2.0962,-4.0599,0;-.1876,-1.696,0;-1.3685,1.0907,0;.4357,4.9263,0;1.429,1.1418,0;4.3887,-.7594,0;4.3936,.7462,0;1.7377,2.1636,0;-.8626,2.1619,0;3.0816,-1.5052,0;1.7378,3.6682,0;-.8647,3.6665,0;3.0903,1.506,0;-.0492,1.0264,0;-.3915,-.3111,0;1.0096,-3.7967,0;1.2337,-4.7713,0;.6344,-4.396,0;1.833,-5.1465,0;2.8076,-4.9225,0;2.4323,-5.5218,0;1.5517,4.994,0;1.0511,5.8597,0;1.7343,5.6772,0;1.1609,-2.2228,0;2.1354,-1.9988,0;1.3849,-3.1974,0;2.3595,-2.9733,0;-1.8339,.9079,0;2.5835,-3.9479,0;
Duplicates	CHEMBL111670_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111670_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111670_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111670_s0_p7.sdf