CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09167_p7 (8794)

Formula C₁₉H₂₂NS

MW 296.45

InChIKey PHTUQLWOUWZIMZ-KIPQHOKDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.77

logP 3.2586

PSA 29.74

MR 94.1677

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 199.46736

PM7_Total_Energy_ev -2986.64564

PM7_Electronic_Energy_ev -23890.9169

PM7_Dipole_Debye 19.99815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.439

PM7_LUMO_Energy_ev -3.948

PM7_COSMO_Area_square_ang 320.94

PM7_COSMO_Volue_cubic_ang 385.04

PM7_Electron_Affinity_ev 3.948

PM7_Ionization_Energy_ev 10.439

PM7_Energy_Gap_ev 6.491

PM7_Global_Hardness_ev 3.2455

PM7_Global_Softness_ev 0.30811893390848866

PM7_Chemical_Potential_ev -7.1935

PM7_Electronigativity_ev 7.1935

PM7_Back_Donation_Energy_ev -0.811375

PM7_Electrophilicity_ev 7.972029309813588

OPENEYE_Name [(3~{E})-3-(6~{H}-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethyl-ammonium

SMILES c1ccc2c(c1)C(=CCC[NH+](C)C)c3ccccc3SC2

Canonical_SMILES C[NH+](CC/C=C1/c2ccccc2SCc2c1cccc2)C

InChI 1/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/p+1/fC19H22NS/h20H/q+1

InChI_3D 1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/p+1/b17-11+

AuxInfo 1/1/N:16,17,3,1,2,4,18,7,5,6,14,8,19,15,11,9,13,10,12,20,21/E:(1,2)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCN+SHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;w13;s11;;;s14;s18;s16s17s19;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:-.2102,-.9833,0;-5.4299,-1.0265,0;;-5.6612,-.0428,0;-1.1671,-1.29,0;-4.4609,-1.3206,0;-.7466,.6767,0;-4.9235,.647,0;-1.9095,-.62,0;-3.73,-.6268,0;-1.6992,.3634,0;-3.9613,.3569,0;-2.8166,-1.0582,0;-2.8089,-2.8082,0;-2.3279,1.1516,0;-.7005,-5.165,0;.6639,-4.793,0;-1.9407,-3.3044,0;-1.0725,-3.8006,0;-.2043,-4.2968,0;-3.332,1.1502,0;.1605,-1.3188,0;-5.7945,-1.3686,0;.4759,.1535,0;-6.1397,.1021,0;-1.2723,-1.7788,0;-4.3458,-1.8072,0;-.6427,1.1658,0;-5.0373,1.1339,0;-3.2408,-3.0601,0;-2.4396,1.639,0;-1.8775,1.3688,0;-.2664,-5.4131,0;-1.1346,-4.9169,0;-.9486,-5.5991,0;.4158,-5.2271,0;.912,-4.3589,0;1.098,-5.0411,0;-2.1888,-3.7385,0;-1.6926,-2.8703,0;-.8244,-3.3665,0;-1.3206,-4.2347,0;.0438,-3.8627,0;

Duplicates DB09167_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09167_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09167_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09167_p7.sdf

Formula	C₁₉H₂₂NS
MW	296.45
InChIKey	PHTUQLWOUWZIMZ-KIPQHOKDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.77
logP	3.2586
PSA	29.74
MR	94.1677
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	199.46736
PM7_Total_Energy_ev	-2986.64564
PM7_Electronic_Energy_ev	-23890.9169
PM7_Dipole_Debye	19.99815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.439
PM7_LUMO_Energy_ev	-3.948
PM7_COSMO_Area_square_ang	320.94
PM7_COSMO_Volue_cubic_ang	385.04
PM7_Electron_Affinity_ev	3.948
PM7_Ionization_Energy_ev	10.439
PM7_Energy_Gap_ev	6.491
PM7_Global_Hardness_ev	3.2455
PM7_Global_Softness_ev	0.30811893390848866
PM7_Chemical_Potential_ev	-7.1935
PM7_Electronigativity_ev	7.1935
PM7_Back_Donation_Energy_ev	-0.811375
PM7_Electrophilicity_ev	7.972029309813588
OPENEYE_Name	[(3~{E})-3-(6~{H}-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethyl-ammonium
SMILES	c1ccc2c(c1)C(=CCC[NH+](C)C)c3ccccc3SC2
Canonical_SMILES	C[NH+](CC/C=C1/c2ccccc2SCc2c1cccc2)C
InChI	1/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/p+1/fC19H22NS/h20H/q+1
InChI_3D	1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/p+1/b17-11+
AuxInfo	1/1/N:16,17,3,1,2,4,18,7,5,6,14,8,19,15,11,9,13,10,12,20,21/E:(1,2)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCN+SHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;w13;s11;;;s14;s18;s16s17s19;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:-.2102,-.9833,0;-5.4299,-1.0265,0;;-5.6612,-.0428,0;-1.1671,-1.29,0;-4.4609,-1.3206,0;-.7466,.6767,0;-4.9235,.647,0;-1.9095,-.62,0;-3.73,-.6268,0;-1.6992,.3634,0;-3.9613,.3569,0;-2.8166,-1.0582,0;-2.8089,-2.8082,0;-2.3279,1.1516,0;-.7005,-5.165,0;.6639,-4.793,0;-1.9407,-3.3044,0;-1.0725,-3.8006,0;-.2043,-4.2968,0;-3.332,1.1502,0;.1605,-1.3188,0;-5.7945,-1.3686,0;.4759,.1535,0;-6.1397,.1021,0;-1.2723,-1.7788,0;-4.3458,-1.8072,0;-.6427,1.1658,0;-5.0373,1.1339,0;-3.2408,-3.0601,0;-2.4396,1.639,0;-1.8775,1.3688,0;-.2664,-5.4131,0;-1.1346,-4.9169,0;-.9486,-5.5991,0;.4158,-5.2271,0;.912,-4.3589,0;1.098,-5.0411,0;-2.1888,-3.7385,0;-1.6926,-2.8703,0;-.8244,-3.3665,0;-1.3206,-4.2347,0;.0438,-3.8627,0;
Duplicates	DB09167_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09167_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09167_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09167_p7.sdf