CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108835_s0_p7 (9463)

Formula C₂₁H₂₅N₂O₄S

MW 401.5

InChIKey ALISTFINEQANJP-IGXQYVFZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 1.7134

PSA 96.58

MR 114.182

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.84254

PM7_Total_Energy_ev -4640.86494

PM7_Electronic_Energy_ev -40405.72446

PM7_Dipole_Debye 19.70894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.907

PM7_LUMO_Energy_ev -3.801

PM7_COSMO_Area_square_ang 395.79

PM7_COSMO_Volue_cubic_ang 480.54

PM7_Electron_Affinity_ev 3.801

PM7_Ionization_Energy_ev 10.907

PM7_Energy_Gap_ev 7.106

PM7_Global_Hardness_ev 3.553

PM7_Global_Softness_ev 0.28145229383619474

PM7_Chemical_Potential_ev -7.354

PM7_Electronigativity_ev 7.354

PM7_Back_Donation_Energy_ev -0.88825

PM7_Electrophilicity_ev 7.610655220940051

OPENEYE_Name 2-[(2~{S},3~{R})-3-acetoxy-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)OC(=O)C)CC[NH+](C)C

Canonical_SMILES CC(=O)O[C@@H]1C(=O)N(CC[NH+](C)C)c2c(S[C@H]1c1ccc(cc1)O)cccc2

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/p+1/fC21H25N2O4S/h22H/q+1

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/p+1/t19-,20-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;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;-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;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;2.5835,-3.9479,0;

Duplicates CHEMBL108835_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108835_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108835_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108835_s0_p7.sdf

Formula	C₂₁H₂₅N₂O₄S
MW	401.5
InChIKey	ALISTFINEQANJP-IGXQYVFZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	1.7134
PSA	96.58
MR	114.182
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.84254
PM7_Total_Energy_ev	-4640.86494
PM7_Electronic_Energy_ev	-40405.72446
PM7_Dipole_Debye	19.70894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.907
PM7_LUMO_Energy_ev	-3.801
PM7_COSMO_Area_square_ang	395.79
PM7_COSMO_Volue_cubic_ang	480.54
PM7_Electron_Affinity_ev	3.801
PM7_Ionization_Energy_ev	10.907
PM7_Energy_Gap_ev	7.106
PM7_Global_Hardness_ev	3.553
PM7_Global_Softness_ev	0.28145229383619474
PM7_Chemical_Potential_ev	-7.354
PM7_Electronigativity_ev	7.354
PM7_Back_Donation_Energy_ev	-0.88825
PM7_Electrophilicity_ev	7.610655220940051
OPENEYE_Name	2-[(2~{S},3~{R})-3-acetoxy-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)OC(=O)C)CC[NH+](C)C
Canonical_SMILES	CC(=O)O[C@@H]1C(=O)N(CC[NH+](C)C)c2c(S[C@H]1c1ccc(cc1)O)cccc2
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/p+1/fC21H25N2O4S/h22H/q+1
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/p+1/t19-,20-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;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;-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;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;2.5835,-3.9479,0;
Duplicates	CHEMBL108835_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108835_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108835_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108835_s0_p7.sdf