CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186001_p0 (100576)

Formula C₁₉H₂₂N₂O₃S

MW 358.45

InChIKey QYKYTLTVPBXRNC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 2.5597

PSA 89.31

MR 103.187

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.05709

PM7_Total_Energy_ev -4065.38497

PM7_Electronic_Energy_ev -33043.20839

PM7_Dipole_Debye 5.19832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.852

PM7_LUMO_Energy_ev -0.837

PM7_COSMO_Area_square_ang 357.65

PM7_COSMO_Volue_cubic_ang 429.57

PM7_Electron_Affinity_ev 0.837

PM7_Ionization_Energy_ev 8.852

PM7_Energy_Gap_ev 8.015

PM7_Global_Hardness_ev 4.0075

PM7_Global_Softness_ev 0.2495321272613849

PM7_Chemical_Potential_ev -4.8445

PM7_Electronigativity_ev 4.8445

PM7_Back_Donation_Energy_ev -1.001875

PM7_Electrophilicity_ev 2.928157236431691

OPENEYE_Name (2~{S},3~{S})-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one

SMILES c1ccc2c(c1)N(C(=O)C(C(S2)c3ccc(cc3)O)O)CCN(C)C

Canonical_SMILES CN(CCN1c2ccccc2S[C@H]([C@H](C1=O)O)c1ccc(cc1)O)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

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/t17-,18+/m1/s1

AuxInfo 1/0/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)/rA:47cCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/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;/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;;3.0523,-4.3532,0;1.3643,-4.7413,0;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;3.1989,-3.8752,0;2.9056,-4.8312,0;3.5303,-4.4998,0;1.7049,-5.1072,0;1.0236,-4.3753,0;.9983,-5.0819,0;1.1609,-2.2228,0;2.1354,-1.9988,0;2.3595,-2.9733,0;1.3849,-3.1974,0;.0026,5.176,0;-1.8339,.9079,0;

Duplicates ChEBI186001_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186001_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186001_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186001_p0.sdf

Formula	C₁₉H₂₂N₂O₃S
MW	358.45
InChIKey	QYKYTLTVPBXRNC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	2.5597
PSA	89.31
MR	103.187
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.05709
PM7_Total_Energy_ev	-4065.38497
PM7_Electronic_Energy_ev	-33043.20839
PM7_Dipole_Debye	5.19832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.852
PM7_LUMO_Energy_ev	-0.837
PM7_COSMO_Area_square_ang	357.65
PM7_COSMO_Volue_cubic_ang	429.57
PM7_Electron_Affinity_ev	0.837
PM7_Ionization_Energy_ev	8.852
PM7_Energy_Gap_ev	8.015
PM7_Global_Hardness_ev	4.0075
PM7_Global_Softness_ev	0.2495321272613849
PM7_Chemical_Potential_ev	-4.8445
PM7_Electronigativity_ev	4.8445
PM7_Back_Donation_Energy_ev	-1.001875
PM7_Electrophilicity_ev	2.928157236431691
OPENEYE_Name	(2~{S},3~{S})-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
SMILES	c1ccc2c(c1)N(C(=O)C(C(S2)c3ccc(cc3)O)O)CCN(C)C
Canonical_SMILES	CN(CCN1c2ccccc2S[C@H]([C@H](C1=O)O)c1ccc(cc1)O)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
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/t17-,18+/m1/s1
AuxInfo	1/0/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)/rA:47cCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/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;/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;;3.0523,-4.3532,0;1.3643,-4.7413,0;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;3.1989,-3.8752,0;2.9056,-4.8312,0;3.5303,-4.4998,0;1.7049,-5.1072,0;1.0236,-4.3753,0;.9983,-5.0819,0;1.1609,-2.2228,0;2.1354,-1.9988,0;2.3595,-2.9733,0;1.3849,-3.1974,0;.0026,5.176,0;-1.8339,.9079,0;
Duplicates	ChEBI186001_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186001_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186001_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186001_p0.sdf