CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00906_p0 (1048)

Formula C₂₀H₂₅NO₂S₂

MW 375.54

InChIKey PBJUNZJWGZTSKL-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

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 1.38

logP 4.9827

PSA 97.02

MR 111.631

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.64871

PM7_Total_Energy_ev -3924.32996

PM7_Electronic_Energy_ev -32051.86687

PM7_Dipole_Debye 1.46412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.771

PM7_LUMO_Energy_ev -0.389

PM7_COSMO_Area_square_ang 381.81

PM7_COSMO_Volue_cubic_ang 472.07

PM7_Electron_Affinity_ev 0.389

PM7_Ionization_Energy_ev 8.771

PM7_Energy_Gap_ev 8.382

PM7_Global_Hardness_ev 4.191

PM7_Global_Softness_ev 0.23860653781913624

PM7_Chemical_Potential_ev -4.58

PM7_Electronigativity_ev 4.58

PM7_Back_Donation_Energy_ev -1.04775

PM7_Electrophilicity_ev 2.502553089954665

OPENEYE_Name (1~{R},3~{R})-1-[4,4-bis(3-methyl-2-thienyl)but-3-enyl]piperidine-3-carboxylic acid

SMILES c1csc(c1C)C(=CCCN2CCCC(C2)C(=O)O)c3c(ccs3)C

Canonical_SMILES OC(=O)[C@@H]1CCCN(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/h22H

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)/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:17,18,12,19,13,9,1,2,14,20,3,4,15,5,6,16,10,7,8,11,21,23,22,24,25/E:(1,2)(7,8)(11,12)(14,15)(18,19)(24,25)/rA:50cCCCCCCCCCCCCCCCCCCCCNOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:.3645,8.8028,0;3.3186,4.6735,0;1.3644,8.8016,0;2.8176,3.8082,0;.0563,7.8499,0;2.6474,5.4169,0;.866,7.2604,0;1.732,5.0104,0;0,5.0104,0;.866,5.5104,0;2.5912,.7997,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-.8947,7.5407,0;2.8552,6.395,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;3.2333,.0331,0;2.9341,1.7391,0;1.6782,7.8517,0;1.8381,4.0114,0;.0705,9.2073,0;3.8159,4.7258,0;1.6576,9.2067,0;3.0218,3.3518,0;-.433,5.2604,0;-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;-1.0493,8.0162,0;-.7401,7.0652,0;-1.3702,7.3861,0;2.3661,6.4989,0;3.3443,6.2912,0;2.959,6.8841,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;3.4266,1.8254,0;

Duplicates DB00906_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00906_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00906_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00906_p0.sdf

Formula	C₂₀H₂₅NO₂S₂
MW	375.54
InChIKey	PBJUNZJWGZTSKL-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
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	1.38
logP	4.9827
PSA	97.02
MR	111.631
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.64871
PM7_Total_Energy_ev	-3924.32996
PM7_Electronic_Energy_ev	-32051.86687
PM7_Dipole_Debye	1.46412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.771
PM7_LUMO_Energy_ev	-0.389
PM7_COSMO_Area_square_ang	381.81
PM7_COSMO_Volue_cubic_ang	472.07
PM7_Electron_Affinity_ev	0.389
PM7_Ionization_Energy_ev	8.771
PM7_Energy_Gap_ev	8.382
PM7_Global_Hardness_ev	4.191
PM7_Global_Softness_ev	0.23860653781913624
PM7_Chemical_Potential_ev	-4.58
PM7_Electronigativity_ev	4.58
PM7_Back_Donation_Energy_ev	-1.04775
PM7_Electrophilicity_ev	2.502553089954665
OPENEYE_Name	(1~{R},3~{R})-1-[4,4-bis(3-methyl-2-thienyl)but-3-enyl]piperidine-3-carboxylic acid
SMILES	c1csc(c1C)C(=CCCN2CCCC(C2)C(=O)O)c3c(ccs3)C
Canonical_SMILES	OC(=O)[C@@H]1CCCN(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/h22H
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)/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:17,18,12,19,13,9,1,2,14,20,3,4,15,5,6,16,10,7,8,11,21,23,22,24,25/E:(1,2)(7,8)(11,12)(14,15)(18,19)(24,25)/rA:50cCCCCCCCCCCCCCCCCCCCCNOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:.3645,8.8028,0;3.3186,4.6735,0;1.3644,8.8016,0;2.8176,3.8082,0;.0563,7.8499,0;2.6474,5.4169,0;.866,7.2604,0;1.732,5.0104,0;0,5.0104,0;.866,5.5104,0;2.5912,.7997,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-.8947,7.5407,0;2.8552,6.395,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;3.2333,.0331,0;2.9341,1.7391,0;1.6782,7.8517,0;1.8381,4.0114,0;.0705,9.2073,0;3.8159,4.7258,0;1.6576,9.2067,0;3.0218,3.3518,0;-.433,5.2604,0;-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;-1.0493,8.0162,0;-.7401,7.0652,0;-1.3702,7.3861,0;2.3661,6.4989,0;3.3443,6.2912,0;2.959,6.8841,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;3.4266,1.8254,0;
Duplicates	DB00906_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00906_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00906_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00906_p0.sdf