CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09289_s0_p0 (8936)

Formula C₂₁H₂₅ClN₂O₄S

MW 436.95

InChIKey JICJBGPOMZQUBB-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 56

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 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 5.7293

PSA 95.09

MR 117.636

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.15815

PM7_Total_Energy_ev -4913.92237

PM7_Electronic_Energy_ev -42138.4539

PM7_Dipole_Debye 7.84363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.009

PM7_LUMO_Energy_ev -0.799

PM7_COSMO_Area_square_ang 416.02

PM7_COSMO_Volue_cubic_ang 505.42

PM7_Electron_Affinity_ev 0.799

PM7_Ionization_Energy_ev 9.009

PM7_Energy_Gap_ev 8.21

PM7_Global_Hardness_ev 4.105

PM7_Global_Softness_ev 0.243605359317905

PM7_Chemical_Potential_ev -4.904

PM7_Electronigativity_ev 4.904

PM7_Back_Donation_Energy_ev -1.02625

PM7_Electrophilicity_ev 2.929258952496955

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

SMILES c1ccc2c(c1)C(c3ccc(cc3S(=O)(=O)N2C)Cl)NCCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCN[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/h25H

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)/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:15,18,19,17,1,2,20,3,5,16,6,4,21,7,12,8,9,10,11,13,14,29,23,22,27,24,25,26,28/E:(27,28)/CRV:29.6/rA:54cCCCCCCCCCCCCCCCCCCCCCNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;1.4046,-8.9046,0;2.8446,-1.0154,0;1.8935,2.0931,0;1.7668,-7.9725,0;2.1291,-7.0404,0;2.4913,-6.1083,0;2.8535,-5.1762,0;3.2158,-4.2441,0;3.578,-3.312,0;2.3292,1.193,0;3.9403,-2.38,0;2.0307,-9.6843,0;3.1098,2.1691,0;4.234,1.6288,0;.4163,-9.0569,0;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;2.2329,-8.1536,0;1.3008,-7.7914,0;2.5951,-7.2215,0;1.663,-6.8593,0;2.9573,-6.2894,0;2.0253,-5.9272,0;3.3196,-5.3573,0;2.3875,-4.9951,0;3.6818,-4.4253,0;2.7497,-4.063,0;4.0441,-3.4932,0;3.112,-3.1309,0;4.4344,-2.3038,0;.2351,-9.5229,0;

Duplicates DB09289_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09289_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09289_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09289_s0_p0.sdf

Formula	C₂₁H₂₅ClN₂O₄S
MW	436.95
InChIKey	JICJBGPOMZQUBB-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	56
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	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	5.7293
PSA	95.09
MR	117.636
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.15815
PM7_Total_Energy_ev	-4913.92237
PM7_Electronic_Energy_ev	-42138.4539
PM7_Dipole_Debye	7.84363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.009
PM7_LUMO_Energy_ev	-0.799
PM7_COSMO_Area_square_ang	416.02
PM7_COSMO_Volue_cubic_ang	505.42
PM7_Electron_Affinity_ev	0.799
PM7_Ionization_Energy_ev	9.009
PM7_Energy_Gap_ev	8.21
PM7_Global_Hardness_ev	4.105
PM7_Global_Softness_ev	0.243605359317905
PM7_Chemical_Potential_ev	-4.904
PM7_Electronigativity_ev	4.904
PM7_Back_Donation_Energy_ev	-1.02625
PM7_Electrophilicity_ev	2.929258952496955
OPENEYE_Name	7-[[(6~{R},11~{R})-3-chloro-6-methyl-5,5-dioxo-11~{H}-benzo[c][1,2]benzothiazepin-11-yl]amino]heptanoic acid
SMILES	c1ccc2c(c1)C(c3ccc(cc3S(=O)(=O)N2C)Cl)NCCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCN[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/h25H
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)/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:15,18,19,17,1,2,20,3,5,16,6,4,21,7,12,8,9,10,11,13,14,29,23,22,27,24,25,26,28/E:(27,28)/CRV:29.6/rA:54cCCCCCCCCCCCCCCCCCCCCCNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;1.4046,-8.9046,0;2.8446,-1.0154,0;1.8935,2.0931,0;1.7668,-7.9725,0;2.1291,-7.0404,0;2.4913,-6.1083,0;2.8535,-5.1762,0;3.2158,-4.2441,0;3.578,-3.312,0;2.3292,1.193,0;3.9403,-2.38,0;2.0307,-9.6843,0;3.1098,2.1691,0;4.234,1.6288,0;.4163,-9.0569,0;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;2.2329,-8.1536,0;1.3008,-7.7914,0;2.5951,-7.2215,0;1.663,-6.8593,0;2.9573,-6.2894,0;2.0253,-5.9272,0;3.3196,-5.3573,0;2.3875,-4.9951,0;3.6818,-4.4253,0;2.7497,-4.063,0;4.0441,-3.4932,0;3.112,-3.1309,0;4.4344,-2.3038,0;.2351,-9.5229,0;
Duplicates	DB09289_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09289_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09289_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09289_s0_p0.sdf