CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09225_p7 (8879)

Formula C₁₈H₁₉ClNOS

MW 332.87

InChIKey HDOZVRUNCMBHFH-LHJWVOMBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.21

logP 3.4638

PSA 38.97

MR 95.4117

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 169.11899

PM7_Total_Energy_ev -3384.93893

PM7_Electronic_Energy_ev -25544.07401

PM7_Dipole_Debye 20.94219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.811

PM7_LUMO_Energy_ev -4.279

PM7_COSMO_Area_square_ang 349.15

PM7_COSMO_Volue_cubic_ang 396.44

PM7_Electron_Affinity_ev 4.279

PM7_Ionization_Energy_ev 10.811

PM7_Energy_Gap_ev 6.532

PM7_Global_Hardness_ev 3.266

PM7_Global_Softness_ev 0.3061849357011635

PM7_Chemical_Potential_ev -7.545

PM7_Electronigativity_ev 7.545

PM7_Back_Donation_Energy_ev -0.8165

PM7_Electrophilicity_ev 8.715098744641764

OPENEYE_Name 2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxyethyl-dimethyl-ammonium

SMILES c1ccc2c(c1)C=C(c3cc(ccc3S2)Cl)OCC[NH+](C)C

Canonical_SMILES Clc1ccc2c(c1)C(=Cc1c(S2)cccc1)OCC[NH+](C)C

InChI 1/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3/p+1/fC18H19ClNOS/h20H/q+1

InChI_3D 1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3/p+1

AuxInfo 1/1/N:15,16,1,2,3,4,6,5,17,18,13,7,8,12,9,14,10,11,22,19,20,21/E:(1,2)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCN+OSClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s8;s9d13;;;;s17;s15s16s17;s14s18;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;/rC:;.2313,-.9837,0;.7377,.6898,0;1.2003,-1.2778,0;4.4941,-1.2472,0;5.451,-.9405,0;4.9146,.7195,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;5.6612,.0428,0;2.3292,1.193,0;3.3333,1.1944,0;5.4181,3.2236,0;5.68,4.6133,0;4.0284,3.4854,0;3.2026,2.9215,0;4.8542,4.0494,0;3.7665,2.0957,0;2.8446,-1.0154,0;6.6129,.3497,0;-.4785,.1449,0;-.1333,-1.3258,0;.6239,1.1767,0;1.3154,-1.7644,0;4.3889,-1.736,0;5.8217,-1.276,0;5.0185,1.2086,0;2.1114,1.6431,0;5.0052,2.9416,0;5.8311,3.5055,0;5.7001,2.8107,0;5.962,4.2004,0;5.3981,5.0262,0;6.0929,4.8953,0;4.3104,3.0725,0;3.7464,3.8984,0;2.7897,2.6395,0;2.9206,3.3344,0;4.5722,4.4623,0;

Duplicates DB09225_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09225_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09225_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09225_p7.sdf

Formula	C₁₈H₁₉ClNOS
MW	332.87
InChIKey	HDOZVRUNCMBHFH-LHJWVOMBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.21
logP	3.4638
PSA	38.97
MR	95.4117
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	169.11899
PM7_Total_Energy_ev	-3384.93893
PM7_Electronic_Energy_ev	-25544.07401
PM7_Dipole_Debye	20.94219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.811
PM7_LUMO_Energy_ev	-4.279
PM7_COSMO_Area_square_ang	349.15
PM7_COSMO_Volue_cubic_ang	396.44
PM7_Electron_Affinity_ev	4.279
PM7_Ionization_Energy_ev	10.811
PM7_Energy_Gap_ev	6.532
PM7_Global_Hardness_ev	3.266
PM7_Global_Softness_ev	0.3061849357011635
PM7_Chemical_Potential_ev	-7.545
PM7_Electronigativity_ev	7.545
PM7_Back_Donation_Energy_ev	-0.8165
PM7_Electrophilicity_ev	8.715098744641764
OPENEYE_Name	2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxyethyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)C=C(c3cc(ccc3S2)Cl)OCC[NH+](C)C
Canonical_SMILES	Clc1ccc2c(c1)C(=Cc1c(S2)cccc1)OCC[NH+](C)C
InChI	1/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3/p+1/fC18H19ClNOS/h20H/q+1
InChI_3D	1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3/p+1
AuxInfo	1/1/N:15,16,1,2,3,4,6,5,17,18,13,7,8,12,9,14,10,11,22,19,20,21/E:(1,2)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCN+OSClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s8;s9d13;;;;s17;s15s16s17;s14s18;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;/rC:;.2313,-.9837,0;.7377,.6898,0;1.2003,-1.2778,0;4.4941,-1.2472,0;5.451,-.9405,0;4.9146,.7195,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;5.6612,.0428,0;2.3292,1.193,0;3.3333,1.1944,0;5.4181,3.2236,0;5.68,4.6133,0;4.0284,3.4854,0;3.2026,2.9215,0;4.8542,4.0494,0;3.7665,2.0957,0;2.8446,-1.0154,0;6.6129,.3497,0;-.4785,.1449,0;-.1333,-1.3258,0;.6239,1.1767,0;1.3154,-1.7644,0;4.3889,-1.736,0;5.8217,-1.276,0;5.0185,1.2086,0;2.1114,1.6431,0;5.0052,2.9416,0;5.8311,3.5055,0;5.7001,2.8107,0;5.962,4.2004,0;5.3981,5.0262,0;6.0929,4.8953,0;4.3104,3.0725,0;3.7464,3.8984,0;2.7897,2.6395,0;2.9206,3.3344,0;4.5722,4.4623,0;
Duplicates	DB09225_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09225_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09225_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09225_p7.sdf