CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09289_s0_p7 (8937)

Formula C₂₁H₂₅ClN₂O₄S

MW 436.95

InChIKey JICJBGPOMZQUBB-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.77

logP 4.3122

PSA 99.67

MR 118.893

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.26743

PM7_Total_Energy_ev -4911.20285

PM7_Electronic_Energy_ev -42838.01346

PM7_Dipole_Debye 37.52303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.385

PM7_LUMO_Energy_ev -2.717

PM7_COSMO_Area_square_ang 408.92

PM7_COSMO_Volue_cubic_ang 504.56

PM7_Electron_Affinity_ev 2.717

PM7_Ionization_Energy_ev 6.385

PM7_Energy_Gap_ev 3.668

PM7_Global_Hardness_ev 1.834

PM7_Global_Softness_ev 0.5452562704471101

PM7_Chemical_Potential_ev -4.551

PM7_Electronigativity_ev 4.551

PM7_Back_Donation_Energy_ev -0.4585

PM7_Electrophilicity_ev 5.646565158124319

OPENEYE_Name 7-[[(6~{R},11~{R})-3-chloro-6-methyl-5,5-dioxo-11~{H}-benzo[c][1,2]benzothiazepin-11-yl]ammonio]heptanoate

SMILES c1ccc2c(c1)C(c3ccc(cc3S(=O)(=O)N2C)Cl)[NH2+]CCCCCCC(=O)[O-]

Canonical_SMILES OC(=O)CCCCCC[NH2+][C@@H]1c2ccccc2N(S(=O)(=O)c2c1ccc(c2)Cl)C

InChI 1/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)/f/h23H

InChI_3D 1S/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)/p+1/t21-/m1/s1

AuxInfo 1/1/N:15,18,19,17,1,2,20,3,5,16,6,4,21,7,12,8,9,10,11,13,14,29,23,22,24,27,25,26,28/E:(25,26)(27,28)/F:m/E:m/CRV:29.6/rA:54cCCCCCCCCCCCCCCCCCCCCCNN+OOOO-SClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s7d9;s6d7;;s8s9;;s13;s16;s17;s18;s19;s20;s10s15;s14s21;d13;;;s13;s11s22d25d26;s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;/rC:.2313,-.9837,0;;1.2003,-1.2778,0;4.4941,-1.2472,0;.7377,.6898,0;5.451,-.9405,0;4.9146,.7195,0;1.9312,-.584,0;3.7517,-.5772,0;1.6999,.3997,0;3.962,.4062,0;5.6612,.0428,0;8.3229,-7.8382,0;2.8446,-1.0154,0;1.8935,2.0931,0;7.6968,-7.0585,0;7.0707,-6.2787,0;6.4446,-5.499,0;5.8185,-4.7192,0;5.1924,-3.9395,0;4.5663,-3.1597,0;2.3292,1.193,0;3.9403,-2.38,0;7.9607,-8.7703,0;3.1098,2.1691,0;4.234,1.6288,0;9.3112,-7.6859,0;3.3333,1.1944,0;6.6129,.3497,0;-.1333,-1.3258,0;-.4785,.1449,0;1.3154,-1.7644,0;4.3889,-1.736,0;.6239,1.1767,0;5.8217,-1.276,0;5.0185,1.2086,0;2.535,-1.408,0;1.4435,1.8753,0;1.6757,2.5432,0;2.3436,2.3109,0;7.3069,-7.3715,0;8.0867,-6.7454,0;6.6808,-6.5918,0;7.4606,-5.9657,0;6.0547,-5.812,0;6.8345,-5.1859,0;5.4287,-5.0323,0;6.2084,-4.4062,0;4.8026,-4.2525,0;5.5823,-3.6264,0;4.1765,-3.4728,0;4.9562,-2.8467,0;4.3301,-2.0669,0;3.5504,-2.693,0;

Duplicates DB09289_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09289_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09289_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09289_s0_p7.sdf

Formula	C₂₁H₂₅ClN₂O₄S
MW	436.95
InChIKey	JICJBGPOMZQUBB-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.77
logP	4.3122
PSA	99.67
MR	118.893
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.26743
PM7_Total_Energy_ev	-4911.20285
PM7_Electronic_Energy_ev	-42838.01346
PM7_Dipole_Debye	37.52303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.385
PM7_LUMO_Energy_ev	-2.717
PM7_COSMO_Area_square_ang	408.92
PM7_COSMO_Volue_cubic_ang	504.56
PM7_Electron_Affinity_ev	2.717
PM7_Ionization_Energy_ev	6.385
PM7_Energy_Gap_ev	3.668
PM7_Global_Hardness_ev	1.834
PM7_Global_Softness_ev	0.5452562704471101
PM7_Chemical_Potential_ev	-4.551
PM7_Electronigativity_ev	4.551
PM7_Back_Donation_Energy_ev	-0.4585
PM7_Electrophilicity_ev	5.646565158124319
OPENEYE_Name	7-[[(6~{R},11~{R})-3-chloro-6-methyl-5,5-dioxo-11~{H}-benzo[c][1,2]benzothiazepin-11-yl]ammonio]heptanoate
SMILES	c1ccc2c(c1)C(c3ccc(cc3S(=O)(=O)N2C)Cl)[NH2+]CCCCCCC(=O)[O-]
Canonical_SMILES	OC(=O)CCCCCC[NH2+][C@@H]1c2ccccc2N(S(=O)(=O)c2c1ccc(c2)Cl)C
InChI	1/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)/f/h23H
InChI_3D	1S/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)/p+1/t21-/m1/s1
AuxInfo	1/1/N:15,18,19,17,1,2,20,3,5,16,6,4,21,7,12,8,9,10,11,13,14,29,23,22,24,27,25,26,28/E:(25,26)(27,28)/F:m/E:m/CRV:29.6/rA:54cCCCCCCCCCCCCCCCCCCCCCNN+OOOO-SClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s7d9;s6d7;;s8s9;;s13;s16;s17;s18;s19;s20;s10s15;s14s21;d13;;;s13;s11s22d25d26;s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;/rC:.2313,-.9837,0;;1.2003,-1.2778,0;4.4941,-1.2472,0;.7377,.6898,0;5.451,-.9405,0;4.9146,.7195,0;1.9312,-.584,0;3.7517,-.5772,0;1.6999,.3997,0;3.962,.4062,0;5.6612,.0428,0;8.3229,-7.8382,0;2.8446,-1.0154,0;1.8935,2.0931,0;7.6968,-7.0585,0;7.0707,-6.2787,0;6.4446,-5.499,0;5.8185,-4.7192,0;5.1924,-3.9395,0;4.5663,-3.1597,0;2.3292,1.193,0;3.9403,-2.38,0;7.9607,-8.7703,0;3.1098,2.1691,0;4.234,1.6288,0;9.3112,-7.6859,0;3.3333,1.1944,0;6.6129,.3497,0;-.1333,-1.3258,0;-.4785,.1449,0;1.3154,-1.7644,0;4.3889,-1.736,0;.6239,1.1767,0;5.8217,-1.276,0;5.0185,1.2086,0;2.535,-1.408,0;1.4435,1.8753,0;1.6757,2.5432,0;2.3436,2.3109,0;7.3069,-7.3715,0;8.0867,-6.7454,0;6.6808,-6.5918,0;7.4606,-5.9657,0;6.0547,-5.812,0;6.8345,-5.1859,0;5.4287,-5.0323,0;6.2084,-4.4062,0;4.8026,-4.2525,0;5.5823,-3.6264,0;4.1765,-3.4728,0;4.9562,-2.8467,0;4.3301,-2.0669,0;3.5504,-2.693,0;
Duplicates	DB09289_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09289_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09289_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09289_s0_p7.sdf