CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186001_p7 (100577)

Formula C₁₉H₂₃N₂O₃S

MW 359.46

InChIKey QYKYTLTVPBXRNC-QQLRAGQQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 1.1426

PSA 90.51

MR 104.445

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.84099

PM7_Total_Energy_ev -4072.85615

PM7_Electronic_Energy_ev -34110.30705

PM7_Dipole_Debye 14.02445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.512

PM7_LUMO_Energy_ev -3.579

PM7_COSMO_Area_square_ang 347.61

PM7_COSMO_Volue_cubic_ang 430.53

PM7_Electron_Affinity_ev 3.579

PM7_Ionization_Energy_ev 11.512

PM7_Energy_Gap_ev 7.933

PM7_Global_Hardness_ev 3.9665

PM7_Global_Softness_ev 0.25211143325349805

PM7_Chemical_Potential_ev -7.5455

PM7_Electronigativity_ev 7.5455

PM7_Back_Donation_Energy_ev -0.991625

PM7_Electrophilicity_ev 7.1769280536997355

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

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

Canonical_SMILES Oc1ccc(cc1)[C@@H]1Sc2ccccc2N(C(=O)[C@@H]1O)CC[NH+](C)C

InChI 1/C19H22N2O3S/c1-20(2)11-12-21-15-5-3-4-6-16(15)25-18(17(23)19(21)24)13-7-9-14(22)10-8-13/h3-10,17-18,22-23H,11-12H2,1-2H3/p+1/fC19H23N2O3S/h20H/q+1

InChI_3D 1S/C19H22N2O3S/c1-20(2)11-12-21-15-5-3-4-6-16(15)25-18(17(23)19(21)24)13-7-9-14(22)10-8-13/h3-10,17-18,22-23H,11-12H2,1-2H3/p+1/t17-,18+/m1/s1

AuxInfo 1/1/N:16,17,1,2,5,8,3,4,6,7,19,18,9,11,10,12,15,14,13,21,20,23,24,22,25/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;;s9;s13s14;;;;s18;s10s13s18;s16s17s19;d13;s11;s15;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;s24;s21;/rC:3.9567,-.5076,0;3.9596,.4979,0;-.4301,2.4128,0;1.3049,2.414,0;3.0837,-1.0052,0;-.4308,3.418,0;1.3042,3.4192,0;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;1.6481,-2.1108,0;1.8722,-3.0854,0;1.4241,-1.1362,0;2.0962,-4.0599,0;-.1876,-1.696,0;.4357,4.9263,0;-1.3685,1.0907,0;1.429,1.1418,0;4.3887,-.7594,0;4.3936,.7462,0;-.8626,2.1619,0;1.7377,2.1636,0;3.0816,-1.5052,0;-.8647,3.6665,0;1.7378,3.6682,0;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;1.1609,-2.2228,0;2.1354,-1.9988,0;1.3849,-3.1974,0;2.3595,-2.9733,0;.0026,5.176,0;-1.8339,.9079,0;2.5835,-3.9479,0;

Duplicates ChEBI186001_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186001_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186001_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186001_p7.sdf

Formula	C₁₉H₂₃N₂O₃S
MW	359.46
InChIKey	QYKYTLTVPBXRNC-QQLRAGQQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	1.1426
PSA	90.51
MR	104.445
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.84099
PM7_Total_Energy_ev	-4072.85615
PM7_Electronic_Energy_ev	-34110.30705
PM7_Dipole_Debye	14.02445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.512
PM7_LUMO_Energy_ev	-3.579
PM7_COSMO_Area_square_ang	347.61
PM7_COSMO_Volue_cubic_ang	430.53
PM7_Electron_Affinity_ev	3.579
PM7_Ionization_Energy_ev	11.512
PM7_Energy_Gap_ev	7.933
PM7_Global_Hardness_ev	3.9665
PM7_Global_Softness_ev	0.25211143325349805
PM7_Chemical_Potential_ev	-7.5455
PM7_Electronigativity_ev	7.5455
PM7_Back_Donation_Energy_ev	-0.991625
PM7_Electrophilicity_ev	7.1769280536997355
OPENEYE_Name	2-[(2~{S},3~{S})-3-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)N(C(=O)C(C(S2)c3ccc(cc3)O)O)CC[NH+](C)C
Canonical_SMILES	Oc1ccc(cc1)[C@@H]1Sc2ccccc2N(C(=O)[C@@H]1O)CC[NH+](C)C
InChI	1/C19H22N2O3S/c1-20(2)11-12-21-15-5-3-4-6-16(15)25-18(17(23)19(21)24)13-7-9-14(22)10-8-13/h3-10,17-18,22-23H,11-12H2,1-2H3/p+1/fC19H23N2O3S/h20H/q+1
InChI_3D	1S/C19H22N2O3S/c1-20(2)11-12-21-15-5-3-4-6-16(15)25-18(17(23)19(21)24)13-7-9-14(22)10-8-13/h3-10,17-18,22-23H,11-12H2,1-2H3/p+1/t17-,18+/m1/s1
AuxInfo	1/1/N:16,17,1,2,5,8,3,4,6,7,19,18,9,11,10,12,15,14,13,21,20,23,24,22,25/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;;s9;s13s14;;;;s18;s10s13s18;s16s17s19;d13;s11;s15;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;s24;s21;/rC:3.9567,-.5076,0;3.9596,.4979,0;-.4301,2.4128,0;1.3049,2.414,0;3.0837,-1.0052,0;-.4308,3.418,0;1.3042,3.4192,0;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;1.6481,-2.1108,0;1.8722,-3.0854,0;1.4241,-1.1362,0;2.0962,-4.0599,0;-.1876,-1.696,0;.4357,4.9263,0;-1.3685,1.0907,0;1.429,1.1418,0;4.3887,-.7594,0;4.3936,.7462,0;-.8626,2.1619,0;1.7377,2.1636,0;3.0816,-1.5052,0;-.8647,3.6665,0;1.7378,3.6682,0;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;1.1609,-2.2228,0;2.1354,-1.9988,0;1.3849,-3.1974,0;2.3595,-2.9733,0;.0026,5.176,0;-1.8339,.9079,0;2.5835,-3.9479,0;
Duplicates	ChEBI186001_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186001_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186001_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186001_p7.sdf