CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108835_s0_p0 (9462)

Formula C₂₁H₂₄N₂O₄S

MW 400.49

InChIKey ALISTFINEQANJP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 3.1305

PSA 95.38

MR 112.924

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.06029

PM7_Total_Energy_ev -4633.61696

PM7_Electronic_Energy_ev -39741.4072

PM7_Dipole_Debye 1.94471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.753

PM7_LUMO_Energy_ev -0.776

PM7_COSMO_Area_square_ang 397.1

PM7_COSMO_Volue_cubic_ang 478.79

PM7_Electron_Affinity_ev 0.776

PM7_Ionization_Energy_ev 8.753

PM7_Energy_Gap_ev 7.977

PM7_Global_Hardness_ev 3.9885

PM7_Global_Softness_ev 0.2507208223642974

PM7_Chemical_Potential_ev -4.7645

PM7_Electronigativity_ev 4.7645

PM7_Back_Donation_Energy_ev -0.997125

PM7_Electrophilicity_ev 2.8457390309640216

OPENEYE_Name [(2~{S},3~{R})-5-[2-(dimethylamino)ethyl]-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

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

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

InChI 1/C21H24N2O4S/c1-14(24)27-19-20(15-8-10-16(25)11-9-15)28-18-7-5-4-6-17(18)23(21(19)26)13-12-22(2)3/h4-11,19-20,25H,12-13H2,1-3H3

InChI_3D 1S/C21H24N2O4S/c1-14(24)27-19-20(15-8-10-16(25)11-9-15)28-18-7-5-4-6-17(18)23(21(19)26)13-12-22(2)3/h4-11,19-20,25H,12-13H2,1-3H3/t19-,20-/m0/s1

AuxInfo 1/0/N:17,18,19,1,2,5,8,3,4,6,7,21,20,14,9,11,10,12,16,15,13,23,22,25,26,24,27,28/E:(2,3)(8,9)(10,11)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;;;s9;s13s15;s14;;;;s20;s10s13s20;s18s19s21;d13;d14;s11;s14s16;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s26;/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;-2.2993,.7251,0;.4384,.9159,0;;-3.0813,1.3483,0;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;-2.448,-.2638,0;.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;-3.3929,.9573,0;-2.7697,1.7393,0;-3.4723,1.6599,0;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;

Duplicates CHEMBL108835_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108835_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108835_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108835_s0_p0.sdf

Formula	C₂₁H₂₄N₂O₄S
MW	400.49
InChIKey	ALISTFINEQANJP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	3.1305
PSA	95.38
MR	112.924
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.06029
PM7_Total_Energy_ev	-4633.61696
PM7_Electronic_Energy_ev	-39741.4072
PM7_Dipole_Debye	1.94471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.753
PM7_LUMO_Energy_ev	-0.776
PM7_COSMO_Area_square_ang	397.1
PM7_COSMO_Volue_cubic_ang	478.79
PM7_Electron_Affinity_ev	0.776
PM7_Ionization_Energy_ev	8.753
PM7_Energy_Gap_ev	7.977
PM7_Global_Hardness_ev	3.9885
PM7_Global_Softness_ev	0.2507208223642974
PM7_Chemical_Potential_ev	-4.7645
PM7_Electronigativity_ev	4.7645
PM7_Back_Donation_Energy_ev	-0.997125
PM7_Electrophilicity_ev	2.8457390309640216
OPENEYE_Name	[(2~{S},3~{R})-5-[2-(dimethylamino)ethyl]-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
SMILES	c1ccc2c(c1)N(C(=O)C(C(S2)c3ccc(cc3)O)OC(=O)C)CCN(C)C
Canonical_SMILES	CN(CCN1c2ccccc2S[C@H]([C@@H](C1=O)OC(=O)C)c1ccc(cc1)O)C
InChI	1/C21H24N2O4S/c1-14(24)27-19-20(15-8-10-16(25)11-9-15)28-18-7-5-4-6-17(18)23(21(19)26)13-12-22(2)3/h4-11,19-20,25H,12-13H2,1-3H3
InChI_3D	1S/C21H24N2O4S/c1-14(24)27-19-20(15-8-10-16(25)11-9-15)28-18-7-5-4-6-17(18)23(21(19)26)13-12-22(2)3/h4-11,19-20,25H,12-13H2,1-3H3/t19-,20-/m0/s1
AuxInfo	1/0/N:17,18,19,1,2,5,8,3,4,6,7,21,20,14,9,11,10,12,16,15,13,23,22,25,26,24,27,28/E:(2,3)(8,9)(10,11)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;;;s9;s13s15;s14;;;;s20;s10s13s20;s18s19s21;d13;d14;s11;s14s16;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s26;/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;-2.2993,.7251,0;.4384,.9159,0;;-3.0813,1.3483,0;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;-2.448,-.2638,0;.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;-3.3929,.9573,0;-2.7697,1.7393,0;-3.4723,1.6599,0;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;
Duplicates	CHEMBL108835_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108835_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108835_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108835_s0_p0.sdf