CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13988_p0 (11740)

Formula C₁₈H₂₈N₂O₃S

MW 352.49

InChIKey HWKROQUZSKPIKQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 3.6239

PSA 69.23

MR 103.83

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.41734

PM7_Total_Energy_ev -4024.07721

PM7_Electronic_Energy_ev -34570.84973

PM7_Dipole_Debye 6.34443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.606

PM7_LUMO_Energy_ev -0.593

PM7_COSMO_Area_square_ang 347.6

PM7_COSMO_Volue_cubic_ang 440.06

PM7_Electron_Affinity_ev 0.593

PM7_Ionization_Energy_ev 8.606

PM7_Energy_Gap_ev 8.013

PM7_Global_Hardness_ev 4.0065

PM7_Global_Softness_ev 0.2495944090852365

PM7_Chemical_Potential_ev -4.5995

PM7_Electronigativity_ev 4.5995

PM7_Back_Donation_Energy_ev -1.001625

PM7_Electrophilicity_ev 2.6401348121802073

OPENEYE_Name 3-[(1~{S},2~{R})-2-[2-(4-methyl-1-piperidyl)ethyl]pyrrolidin-1-yl]sulfonylphenol

SMILES c1cc(cc(c1)S(=O)(=O)N2CCCC2CCN3CCC(CC3)C)O

Canonical_SMILES C[C@@H]1CCN(CC1)CC[C@H]1CCCN1S(=O)(=O)c1cccc(c1)O

InChI 1/C18H28N2O3S/c1-15-7-11-19(12-8-15)13-9-16-4-3-10-20(16)24(22,23)18-6-2-5-17(21)14-18/h2,5-6,14-16,21H,3-4,7-13H2,1H3

InChI_3D 1S/C18H28N2O3S/c1-15-7-11-19(12-8-15)13-9-16-4-3-10-20(16)24(22,23)18-6-2-5-17(21)14-18/h2,5-6,14-16,21H,3-4,7-13H2,1H3/t16-/m1/s1

AuxInfo 1/0/N:16,1,7,8,2,3,9,10,17,11,12,13,18,4,14,15,5,6,19,20,23,21,22,24/E:(7,8)(11,12)(22,23)/CRV:24.6/rA:52cCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;;;s7;s9;s10;s9s10;s8;s14;s15;s17;s12s13s18;s11s15;;;s5;s6s20d21d22;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s23;/rC:3.2263,6.4004,0;3.2208,7.4004,0;2.357,5.8956,0;1.4857,7.3959,0;2.3549,7.9007,0;1.4823,6.3907,0;-2.4816,4.6703,0;-1.98,3.8035,0;-.8675,.4975,0;.8675,.4975,0;-1.8114,5.4123,0;-.8675,1.5027,0;.8675,1.5027,0;;-1,4.0104,0;1.1236,-1.3417,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;-.8957,5.0096,0;1.1198,5.0238,0;.1154,6.7532,0;2.3537,8.9007,0;.6176,5.8885,0;3.6603,6.1522,0;3.6531,7.6516,0;2.3598,5.3956,0;1.0527,7.646,0;-2.8861,4.3763,0;-2.8159,5.0421,0;-1.8257,3.3279,0;-2.4367,3.6,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.216,5.706,0;-1.5625,5.846,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.9481,3.5131,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;.5,4.0104,0;0,4.5104,0;.5,3.0104,0;-.5,3.0104,0;1.9204,9.1502,0;

Duplicates DB13988_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13988_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13988_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13988_p0.sdf

Formula	C₁₈H₂₈N₂O₃S
MW	352.49
InChIKey	HWKROQUZSKPIKQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	3.6239
PSA	69.23
MR	103.83
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.41734
PM7_Total_Energy_ev	-4024.07721
PM7_Electronic_Energy_ev	-34570.84973
PM7_Dipole_Debye	6.34443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.606
PM7_LUMO_Energy_ev	-0.593
PM7_COSMO_Area_square_ang	347.6
PM7_COSMO_Volue_cubic_ang	440.06
PM7_Electron_Affinity_ev	0.593
PM7_Ionization_Energy_ev	8.606
PM7_Energy_Gap_ev	8.013
PM7_Global_Hardness_ev	4.0065
PM7_Global_Softness_ev	0.2495944090852365
PM7_Chemical_Potential_ev	-4.5995
PM7_Electronigativity_ev	4.5995
PM7_Back_Donation_Energy_ev	-1.001625
PM7_Electrophilicity_ev	2.6401348121802073
OPENEYE_Name	3-[(1~{S},2~{R})-2-[2-(4-methyl-1-piperidyl)ethyl]pyrrolidin-1-yl]sulfonylphenol
SMILES	c1cc(cc(c1)S(=O)(=O)N2CCCC2CCN3CCC(CC3)C)O
Canonical_SMILES	C[C@@H]1CCN(CC1)CC[C@H]1CCCN1S(=O)(=O)c1cccc(c1)O
InChI	1/C18H28N2O3S/c1-15-7-11-19(12-8-15)13-9-16-4-3-10-20(16)24(22,23)18-6-2-5-17(21)14-18/h2,5-6,14-16,21H,3-4,7-13H2,1H3
InChI_3D	1S/C18H28N2O3S/c1-15-7-11-19(12-8-15)13-9-16-4-3-10-20(16)24(22,23)18-6-2-5-17(21)14-18/h2,5-6,14-16,21H,3-4,7-13H2,1H3/t16-/m1/s1
AuxInfo	1/0/N:16,1,7,8,2,3,9,10,17,11,12,13,18,4,14,15,5,6,19,20,23,21,22,24/E:(7,8)(11,12)(22,23)/CRV:24.6/rA:52cCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;;;s7;s9;s10;s9s10;s8;s14;s15;s17;s12s13s18;s11s15;;;s5;s6s20d21d22;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s23;/rC:3.2263,6.4004,0;3.2208,7.4004,0;2.357,5.8956,0;1.4857,7.3959,0;2.3549,7.9007,0;1.4823,6.3907,0;-2.4816,4.6703,0;-1.98,3.8035,0;-.8675,.4975,0;.8675,.4975,0;-1.8114,5.4123,0;-.8675,1.5027,0;.8675,1.5027,0;;-1,4.0104,0;1.1236,-1.3417,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;-.8957,5.0096,0;1.1198,5.0238,0;.1154,6.7532,0;2.3537,8.9007,0;.6176,5.8885,0;3.6603,6.1522,0;3.6531,7.6516,0;2.3598,5.3956,0;1.0527,7.646,0;-2.8861,4.3763,0;-2.8159,5.0421,0;-1.8257,3.3279,0;-2.4367,3.6,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.216,5.706,0;-1.5625,5.846,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.9481,3.5131,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;.5,4.0104,0;0,4.5104,0;.5,3.0104,0;-.5,3.0104,0;1.9204,9.1502,0;
Duplicates	DB13988_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13988_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13988_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13988_p0.sdf