CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00343_p7 (326)

Formula C₂₂H₂₇N₂O₄S

MW 415.53

InChIKey HSUGRBWQSSZJOP-UMBLOPCVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 2.0164

PSA 85.58

MR 118.651

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.08181

PM7_Total_Energy_ev -4790.52509

PM7_Electronic_Energy_ev -43497.13048

PM7_Dipole_Debye 15.48381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.063

PM7_LUMO_Energy_ev -3.472

PM7_COSMO_Area_square_ang 401.33

PM7_COSMO_Volue_cubic_ang 496.83

PM7_Electron_Affinity_ev 3.472

PM7_Ionization_Energy_ev 11.063

PM7_Energy_Gap_ev 7.591

PM7_Global_Hardness_ev 3.7955

PM7_Global_Softness_ev 0.26346989856408903

PM7_Chemical_Potential_ev -7.2675

PM7_Electronigativity_ev 7.2675

PM7_Back_Donation_Energy_ev -0.948875

PM7_Electrophilicity_ev 6.957786358846002

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

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

InChI 1/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/p+1/fC22H27N2O4S/h23H/q+1

InChI_3D 1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/p+1/t20-,21+/m1/s1

AuxInfo 1/1/N:17,18,19,20,1,2,5,8,3,4,6,7,22,21,14,9,11,10,12,16,15,13,24,23,26,25,27,28,29/E:(2,3)(9,10)(11,12)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;;;s9;s13s15;s14;;;;;s21;s10s13s21;s18s19s22;d13;d14;s11s20;s14s16;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;/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;-2.2993,.7251,0;.4384,.9159,0;;-3.0813,1.3483,0;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;-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;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;-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;1.5517,4.994,0;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;2.5835,-3.9479,0;

Duplicates DB00343_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00343_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00343_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00343_p7.sdf

Formula	C₂₂H₂₇N₂O₄S
MW	415.53
InChIKey	HSUGRBWQSSZJOP-UMBLOPCVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	2.0164
PSA	85.58
MR	118.651
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.08181
PM7_Total_Energy_ev	-4790.52509
PM7_Electronic_Energy_ev	-43497.13048
PM7_Dipole_Debye	15.48381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.063
PM7_LUMO_Energy_ev	-3.472
PM7_COSMO_Area_square_ang	401.33
PM7_COSMO_Volue_cubic_ang	496.83
PM7_Electron_Affinity_ev	3.472
PM7_Ionization_Energy_ev	11.063
PM7_Energy_Gap_ev	7.591
PM7_Global_Hardness_ev	3.7955
PM7_Global_Softness_ev	0.26346989856408903
PM7_Chemical_Potential_ev	-7.2675
PM7_Electronigativity_ev	7.2675
PM7_Back_Donation_Energy_ev	-0.948875
PM7_Electrophilicity_ev	6.957786358846002
OPENEYE_Name	2-[(2~{S},3~{S})-3-acetoxy-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)OC(=O)C)CC[NH+](C)C
Canonical_SMILES	COc1ccc(cc1)[C@@H]1Sc2ccccc2N(C(=O)[C@@H]1OC(=O)C)CC[NH+](C)C
InChI	1/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/p+1/fC22H27N2O4S/h23H/q+1
InChI_3D	1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/p+1/t20-,21+/m1/s1
AuxInfo	1/1/N:17,18,19,20,1,2,5,8,3,4,6,7,22,21,14,9,11,10,12,16,15,13,24,23,26,25,27,28,29/E:(2,3)(9,10)(11,12)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;;;s9;s13s15;s14;;;;;s21;s10s13s21;s18s19s22;d13;d14;s11s20;s14s16;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;/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;-2.2993,.7251,0;.4384,.9159,0;;-3.0813,1.3483,0;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;-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;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;-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;1.5517,4.994,0;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;2.5835,-3.9479,0;
Duplicates	DB00343_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00343_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00343_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00343_p7.sdf