CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07237_p7 (6638)

Formula C₂₂H₂₂NO₂S

MW 364.48

InChIKey VUWFJUJWAWMRQN-MFHRCVIANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.97

logP 5.3199

PSA 71.15

MR 110.915

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.10693

PM7_Total_Energy_ev -3944.75911

PM7_Electronic_Energy_ev -29960.85319

PM7_Dipole_Debye 33.93552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.212

PM7_LUMO_Energy_ev -4.056

PM7_COSMO_Area_square_ang 400.59

PM7_COSMO_Volue_cubic_ang 443

PM7_Electron_Affinity_ev 4.056

PM7_Ionization_Energy_ev 10.212

PM7_Energy_Gap_ev 6.156

PM7_Global_Hardness_ev 3.078

PM7_Global_Softness_ev 0.3248862897985705

PM7_Chemical_Potential_ev -7.134

PM7_Electronigativity_ev 7.134

PM7_Back_Donation_Energy_ev -0.7695

PM7_Electrophilicity_ev 8.267374269005847

OPENEYE_Name [4-[[(2~{R})-pyrrolidin-1-ium-2-yl]methoxy]phenyl]-[4-(3-thienyl)phenyl]methanone

SMILES c1cc(ccc1c2ccsc2)C(=O)c3ccc(cc3)OCC4CCC[NH2+]4

Canonical_SMILES O=C(c1ccc(cc1)c1cscc1)c1ccc(cc1)OC[C@H]1CCC[NH2+]1

InChI 1/C22H21NO2S/c24-22(17-5-3-16(4-6-17)19-11-13-26-15-19)18-7-9-21(10-8-18)25-14-20-2-1-12-23-20/h3-11,13,15,20,23H,1-2,12,14H2/p+1/fC22H22NO2S/h23H/q+1

InChI_3D 1S/C22H21NO2S/c24-22(17-5-3-16(4-6-17)19-11-13-26-15-19)18-7-9-21(10-8-18)25-14-20-2-1-12-23-20/h3-11,13,15,20,23H,1-2,12,14H2/p+1/t20-/m1/s1

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,7,8,9,20,10,22,11,12,14,15,13,21,16,17,23,24,25,26/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;d9;;s1d2;s9d11s12;s3d4;s5d6;s7d8;s14s15;;s18;s18;s19;s21;s20s21;d17;s16s22;s10s11;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;/rC:7.5779,.0672,0;9.0814,.9331,0;7.0763,.9383,0;8.5797,1.8042,0;5.2028,2.4617,0;5.2047,4.1967,0;4.1976,2.4628,0;4.1995,4.1978,0;10.0731,-.9021,0;10.2785,-1.8807,0;8.6676,-1.7116,0;8.578,.069,0;9.077,-.7975,0;7.5746,1.8112,0;5.7012,3.3287,0;3.6908,3.3308,0;6.7012,3.3276,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.1899,2.4664,0;.5008,1.5426,0;7.2022,4.1931,0;2.6908,3.3319,0;9.414,-2.384,0;7.3281,-.3659,0;9.5814,.9318,0;6.5763,.9373,0;8.8315,2.2362,0;5.453,2.0288,0;5.4557,4.6291,0;3.9484,2.0293,0;3.9512,4.6318,0;10.4081,-.5309,0;10.7354,-2.0838,0;8.1784,-1.8149,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;1.7572,2.7169,0;2.6227,2.216,0;.1654,1.9134,0;.835,1.9145,0;

Duplicates DB07237_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07237_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07237_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07237_p7.sdf

Formula	C₂₂H₂₂NO₂S
MW	364.48
InChIKey	VUWFJUJWAWMRQN-MFHRCVIANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.97
logP	5.3199
PSA	71.15
MR	110.915
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.10693
PM7_Total_Energy_ev	-3944.75911
PM7_Electronic_Energy_ev	-29960.85319
PM7_Dipole_Debye	33.93552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.212
PM7_LUMO_Energy_ev	-4.056
PM7_COSMO_Area_square_ang	400.59
PM7_COSMO_Volue_cubic_ang	443
PM7_Electron_Affinity_ev	4.056
PM7_Ionization_Energy_ev	10.212
PM7_Energy_Gap_ev	6.156
PM7_Global_Hardness_ev	3.078
PM7_Global_Softness_ev	0.3248862897985705
PM7_Chemical_Potential_ev	-7.134
PM7_Electronigativity_ev	7.134
PM7_Back_Donation_Energy_ev	-0.7695
PM7_Electrophilicity_ev	8.267374269005847
OPENEYE_Name	[4-[[(2~{R})-pyrrolidin-1-ium-2-yl]methoxy]phenyl]-[4-(3-thienyl)phenyl]methanone
SMILES	c1cc(ccc1c2ccsc2)C(=O)c3ccc(cc3)OCC4CCC[NH2+]4
Canonical_SMILES	O=C(c1ccc(cc1)c1cscc1)c1ccc(cc1)OC[C@H]1CCC[NH2+]1
InChI	1/C22H21NO2S/c24-22(17-5-3-16(4-6-17)19-11-13-26-15-19)18-7-9-21(10-8-18)25-14-20-2-1-12-23-20/h3-11,13,15,20,23H,1-2,12,14H2/p+1/fC22H22NO2S/h23H/q+1
InChI_3D	1S/C22H21NO2S/c24-22(17-5-3-16(4-6-17)19-11-13-26-15-19)18-7-9-21(10-8-18)25-14-20-2-1-12-23-20/h3-11,13,15,20,23H,1-2,12,14H2/p+1/t20-/m1/s1
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,7,8,9,20,10,22,11,12,14,15,13,21,16,17,23,24,25,26/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;d9;;s1d2;s9d11s12;s3d4;s5d6;s7d8;s14s15;;s18;s18;s19;s21;s20s21;d17;s16s22;s10s11;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;/rC:7.5779,.0672,0;9.0814,.9331,0;7.0763,.9383,0;8.5797,1.8042,0;5.2028,2.4617,0;5.2047,4.1967,0;4.1976,2.4628,0;4.1995,4.1978,0;10.0731,-.9021,0;10.2785,-1.8807,0;8.6676,-1.7116,0;8.578,.069,0;9.077,-.7975,0;7.5746,1.8112,0;5.7012,3.3287,0;3.6908,3.3308,0;6.7012,3.3276,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.1899,2.4664,0;.5008,1.5426,0;7.2022,4.1931,0;2.6908,3.3319,0;9.414,-2.384,0;7.3281,-.3659,0;9.5814,.9318,0;6.5763,.9373,0;8.8315,2.2362,0;5.453,2.0288,0;5.4557,4.6291,0;3.9484,2.0293,0;3.9512,4.6318,0;10.4081,-.5309,0;10.7354,-2.0838,0;8.1784,-1.8149,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;1.7572,2.7169,0;2.6227,2.216,0;.1654,1.9134,0;.835,1.9145,0;
Duplicates	DB07237_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07237_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07237_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07237_p7.sdf