CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13988_p7 (11741)

Formula C₁₈H₂₉N₂O₃S

MW 353.5

InChIKey HWKROQUZSKPIKQ-AYFBBURBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 3.8381

PSA 70.43

MR 104.793

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.36744

PM7_Total_Energy_ev -4032.15881

PM7_Electronic_Energy_ev -35398.40624

PM7_Dipole_Debye 6.07334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.122

PM7_LUMO_Energy_ev -3.318

PM7_COSMO_Area_square_ang 345.85

PM7_COSMO_Volue_cubic_ang 434.2

PM7_Electron_Affinity_ev 3.318

PM7_Ionization_Energy_ev 12.122

PM7_Energy_Gap_ev 8.804

PM7_Global_Hardness_ev 4.402

PM7_Global_Softness_ev 0.22716946842344388

PM7_Chemical_Potential_ev -7.72

PM7_Electronigativity_ev 7.72

PM7_Back_Donation_Energy_ev -1.1005

PM7_Electrophilicity_ev 6.7694684234438895

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

SMILES c1cc(cc(c1)S(=O)(=O)N2CCCC2CC[NH+]3CCC(CC3)C)O

Canonical_SMILES C[C@@H]1CC[N@H+](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/p+1/fC18H29N2O3S/h19H/q+1

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/p+1/t16-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:24.6/rA:53cCCCCCCCCCCCCCCCCCCN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:-1.0688,9.1265,0;-1.6347,9.951,0;-1.5047,8.2208,0;-3.0681,8.9732,0;-2.6322,9.8789,0;-2.5066,8.1395,0;-4.4959,5.1662,0;-3.5941,4.7305,0;-.8675,.4975,0;.8675,.4975,0;-4.3578,6.1566,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.8993,5.4519,0;1.1236,-1.3417,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-3.3739,6.3373,0;-2.0391,6.8047,0;-3.8413,7.6721,0;-3.1945,10.7058,0;-2.9402,7.2384,0;-.5703,9.1647,0;-1.4179,10.4015,0;-1.2217,7.8085,0;-3.5668,8.9371,0;-4.6656,4.6959,0;-4.9813,5.2862,0;-3.1995,4.4235,0;-3.8579,4.3057,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-4.8576,6.1725,0;-4.3952,6.6552,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-2.4855,5.7326,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.6931,10.6691,0;.3221,2.3928,0;

Duplicates DB13988_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13988_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13988_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13988_p7.sdf

Formula	C₁₈H₂₉N₂O₃S
MW	353.5
InChIKey	HWKROQUZSKPIKQ-AYFBBURBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	3.8381
PSA	70.43
MR	104.793
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.36744
PM7_Total_Energy_ev	-4032.15881
PM7_Electronic_Energy_ev	-35398.40624
PM7_Dipole_Debye	6.07334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.122
PM7_LUMO_Energy_ev	-3.318
PM7_COSMO_Area_square_ang	345.85
PM7_COSMO_Volue_cubic_ang	434.2
PM7_Electron_Affinity_ev	3.318
PM7_Ionization_Energy_ev	12.122
PM7_Energy_Gap_ev	8.804
PM7_Global_Hardness_ev	4.402
PM7_Global_Softness_ev	0.22716946842344388
PM7_Chemical_Potential_ev	-7.72
PM7_Electronigativity_ev	7.72
PM7_Back_Donation_Energy_ev	-1.1005
PM7_Electrophilicity_ev	6.7694684234438895
OPENEYE_Name	3-[(1~{S},2~{R})-2-[2-(4-methylpiperidin-1-ium-1-yl)ethyl]pyrrolidin-1-yl]sulfonylphenol
SMILES	c1cc(cc(c1)S(=O)(=O)N2CCCC2CC[NH+]3CCC(CC3)C)O
Canonical_SMILES	C[C@@H]1CC[N@H+](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/p+1/fC18H29N2O3S/h19H/q+1
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/p+1/t16-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:24.6/rA:53cCCCCCCCCCCCCCCCCCCN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:-1.0688,9.1265,0;-1.6347,9.951,0;-1.5047,8.2208,0;-3.0681,8.9732,0;-2.6322,9.8789,0;-2.5066,8.1395,0;-4.4959,5.1662,0;-3.5941,4.7305,0;-.8675,.4975,0;.8675,.4975,0;-4.3578,6.1566,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.8993,5.4519,0;1.1236,-1.3417,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-3.3739,6.3373,0;-2.0391,6.8047,0;-3.8413,7.6721,0;-3.1945,10.7058,0;-2.9402,7.2384,0;-.5703,9.1647,0;-1.4179,10.4015,0;-1.2217,7.8085,0;-3.5668,8.9371,0;-4.6656,4.6959,0;-4.9813,5.2862,0;-3.1995,4.4235,0;-3.8579,4.3057,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-4.8576,6.1725,0;-4.3952,6.6552,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-2.4855,5.7326,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.6931,10.6691,0;.3221,2.3928,0;
Duplicates	DB13988_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13988_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13988_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13988_p7.sdf