CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00906_p7 (1049)

Formula C₂₀H₂₅NO₂S₂

MW 375.54

InChIKey PBJUNZJWGZTSKL-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 5.1969

PSA 98.22

MR 112.594

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.50524

PM7_Total_Energy_ev -3922.58032

PM7_Electronic_Energy_ev -32727.16052

PM7_Dipole_Debye 17.71329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.972

PM7_LUMO_Energy_ev -1.207

PM7_COSMO_Area_square_ang 370.83

PM7_COSMO_Volue_cubic_ang 469.44

PM7_Electron_Affinity_ev 1.207

PM7_Ionization_Energy_ev 7.972

PM7_Energy_Gap_ev 6.765

PM7_Global_Hardness_ev 3.3825

PM7_Global_Softness_ev 0.29563932002956395

PM7_Chemical_Potential_ev -4.5895

PM7_Electronigativity_ev 4.5895

PM7_Back_Donation_Energy_ev -0.845625

PM7_Electrophilicity_ev 3.113600923872875

OPENEYE_Name (1~{R},3~{R})-1-[4,4-bis(3-methyl-2-thienyl)but-3-enyl]piperidin-1-ium-3-carboxylate

SMILES c1csc(c1C)C(=CCC[NH+]2CCCC(C2)C(=O)[O-])c3c(ccs3)C

Canonical_SMILES OC(=O)[C@@H]1CCC[N@@H+](C1)CCC=C(c1sccc1C)c1sccc1C

InChI 1/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/f/h21H

InChI_3D 1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/p+1/t16-/m1/s1

AuxInfo 1/1/N:17,18,12,19,13,9,1,2,14,20,3,4,15,5,6,16,10,7,8,11,21,22,23,24,25/E:(1,2)(7,8)(11,12)(14,15)(18,19)(22,23)(24,25)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCN+OO-SSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;d5;d6;;s7s8d9;;;s12;s12;;s11s13s15;s5;s6;s9;s19;s14s15s20;d11;s11;s3s7;s4s8;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;/rC:-5.1383,7.5439,0;-4.7371,2.4825,0;-5.9022,6.8987,0;-3.7964,2.1435,0;-4.2887,7.0136,0;-4.7027,3.4834,0;-4.5281,6.0411,0;-3.7407,3.7624,0;-2.4161,4.8783,0;-3.4006,4.7027,0;2.5912,.7997,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-3.3622,7.3899,0;-5.4918,4.0977,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;3.2333,.0331,0;2.9341,1.7391,0;-5.5302,5.9701,0;-3.1782,2.9301,0;-5.1741,8.0426,0;-5.1511,2.2022,0;-6.3874,7.0196,0;-3.6585,1.6629,0;-2.246,5.3485,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-3.174,6.9266,0;-3.5503,7.8531,0;-2.8989,7.578,0;-5.1846,4.4922,0;-5.7989,3.7031,0;-5.8863,4.4048,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-1.5099,3.0266,0;-.7451,3.6709,0;.3221,2.3928,0;

Duplicates DB00906_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00906_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00906_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00906_p7.sdf

Formula	C₂₀H₂₅NO₂S₂
MW	375.54
InChIKey	PBJUNZJWGZTSKL-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	5.1969
PSA	98.22
MR	112.594
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.50524
PM7_Total_Energy_ev	-3922.58032
PM7_Electronic_Energy_ev	-32727.16052
PM7_Dipole_Debye	17.71329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.972
PM7_LUMO_Energy_ev	-1.207
PM7_COSMO_Area_square_ang	370.83
PM7_COSMO_Volue_cubic_ang	469.44
PM7_Electron_Affinity_ev	1.207
PM7_Ionization_Energy_ev	7.972
PM7_Energy_Gap_ev	6.765
PM7_Global_Hardness_ev	3.3825
PM7_Global_Softness_ev	0.29563932002956395
PM7_Chemical_Potential_ev	-4.5895
PM7_Electronigativity_ev	4.5895
PM7_Back_Donation_Energy_ev	-0.845625
PM7_Electrophilicity_ev	3.113600923872875
OPENEYE_Name	(1~{R},3~{R})-1-[4,4-bis(3-methyl-2-thienyl)but-3-enyl]piperidin-1-ium-3-carboxylate
SMILES	c1csc(c1C)C(=CCC[NH+]2CCCC(C2)C(=O)[O-])c3c(ccs3)C
Canonical_SMILES	OC(=O)[C@@H]1CCC[N@@H+](C1)CCC=C(c1sccc1C)c1sccc1C
InChI	1/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/f/h21H
InChI_3D	1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/p+1/t16-/m1/s1
AuxInfo	1/1/N:17,18,12,19,13,9,1,2,14,20,3,4,15,5,6,16,10,7,8,11,21,22,23,24,25/E:(1,2)(7,8)(11,12)(14,15)(18,19)(22,23)(24,25)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCN+OO-SSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;d5;d6;;s7s8d9;;;s12;s12;;s11s13s15;s5;s6;s9;s19;s14s15s20;d11;s11;s3s7;s4s8;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;/rC:-5.1383,7.5439,0;-4.7371,2.4825,0;-5.9022,6.8987,0;-3.7964,2.1435,0;-4.2887,7.0136,0;-4.7027,3.4834,0;-4.5281,6.0411,0;-3.7407,3.7624,0;-2.4161,4.8783,0;-3.4006,4.7027,0;2.5912,.7997,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-3.3622,7.3899,0;-5.4918,4.0977,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;3.2333,.0331,0;2.9341,1.7391,0;-5.5302,5.9701,0;-3.1782,2.9301,0;-5.1741,8.0426,0;-5.1511,2.2022,0;-6.3874,7.0196,0;-3.6585,1.6629,0;-2.246,5.3485,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-3.174,6.9266,0;-3.5503,7.8531,0;-2.8989,7.578,0;-5.1846,4.4922,0;-5.7989,3.7031,0;-5.8863,4.4048,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-1.5099,3.0266,0;-.7451,3.6709,0;.3221,2.3928,0;
Duplicates	DB00906_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00906_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00906_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00906_p7.sdf