CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00481_p7 (506)

Formula C₂₈H₂₈NO₄S

MW 474.59

InChIKey GZUITABIAKMVPG-ROHAOJJJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.16

logP 6.2273

PSA 99.44

MR 142.175

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.96387

PM7_Total_Energy_ev -5354.09278

PM7_Electronic_Energy_ev -47724.79523

PM7_Dipole_Debye 32.68001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.134

PM7_LUMO_Energy_ev -4.024

PM7_COSMO_Area_square_ang 473.71

PM7_COSMO_Volue_cubic_ang 569.59

PM7_Electron_Affinity_ev 4.024

PM7_Ionization_Energy_ev 10.134

PM7_Energy_Gap_ev 6.11

PM7_Global_Hardness_ev 3.055

PM7_Global_Softness_ev 0.32733224222585927

PM7_Chemical_Potential_ev -7.079

PM7_Electronigativity_ev 7.079

PM7_Back_Donation_Energy_ev -0.76375

PM7_Electrophilicity_ev 8.201676104746317

OPENEYE_Name [6-hydroxy-2-(4-hydroxyphenyl)benzothiophen-3-yl]-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]methanone

SMILES c1cc(cc2c1c(c(s2)c3ccc(cc3)O)C(=O)c4ccc(cc4)OCC[NH+]5CCCCC5)O

Canonical_SMILES Oc1ccc2c(c1)sc(c2C(=O)c1ccc(cc1)OCC[NH+]1CCCCC1)c1ccc(cc1)O

InChI 1/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2/p+1/fC28H28NO4S/h29H/q+1

InChI_3D 1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2/p+1

AuxInfo 1/1/N:22,23,24,2,3,4,5,7,8,6,9,10,1,25,26,27,28,11,14,13,16,18,17,12,19,15,21,20,29,31,32,30,33,34/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1;s2d3;s4d5;s12;s7d8;s9d10;s6d11;s11d12;s13d15;s14s15;;s22;s22;s23;s24;;s27;s25s26s27;d21;s16;s18;s17s28;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;s32;s29;/rC:-3.8011,9.1289,0;-.877,12.3331,0;-.2238,10.7258,0;-.7455,6.9463,0;-2.377,7.5365,0;-4.7926,9.2633,0;.0542,12.7116,0;.7075,11.1043,0;-1.0875,6.001,0;-2.719,6.5912,0;-4.5584,10.9925,0;-3.1839,9.9157,0;-1.0113,11.3422,0;-1.392,7.7092,0;-2.1794,9.9879,0;.8512,12.0991,0;-2.0759,5.8187,0;-5.1713,10.1951,0;-3.563,10.8486,0;-1.9377,10.9656,0;-1.0519,8.6496,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;-.0674,8.8251,0;1.7776,12.4757,0;-6.1623,10.3293,0;-2.4161,4.8783,0;-2.7928,11.4974,0;-3.6131,8.6656,0;-1.2721,12.6396,0;-.293,10.2307,0;-.2534,7.0348,0;-2.6986,7.9193,0;-5.0991,8.8682,0;.1213,13.2071,0;1.1012,10.7961,0;-.7642,5.6196,0;-3.2115,6.5049,0;-4.7467,11.4557,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;1.8461,12.971,0;-6.4681,9.9338,0;.3221,2.3928,0;

Duplicates DB00481_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00481_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00481_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00481_p7.sdf

Formula	C₂₈H₂₈NO₄S
MW	474.59
InChIKey	GZUITABIAKMVPG-ROHAOJJJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.16
logP	6.2273
PSA	99.44
MR	142.175
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.96387
PM7_Total_Energy_ev	-5354.09278
PM7_Electronic_Energy_ev	-47724.79523
PM7_Dipole_Debye	32.68001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.134
PM7_LUMO_Energy_ev	-4.024
PM7_COSMO_Area_square_ang	473.71
PM7_COSMO_Volue_cubic_ang	569.59
PM7_Electron_Affinity_ev	4.024
PM7_Ionization_Energy_ev	10.134
PM7_Energy_Gap_ev	6.11
PM7_Global_Hardness_ev	3.055
PM7_Global_Softness_ev	0.32733224222585927
PM7_Chemical_Potential_ev	-7.079
PM7_Electronigativity_ev	7.079
PM7_Back_Donation_Energy_ev	-0.76375
PM7_Electrophilicity_ev	8.201676104746317
OPENEYE_Name	[6-hydroxy-2-(4-hydroxyphenyl)benzothiophen-3-yl]-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]methanone
SMILES	c1cc(cc2c1c(c(s2)c3ccc(cc3)O)C(=O)c4ccc(cc4)OCC[NH+]5CCCCC5)O
Canonical_SMILES	Oc1ccc2c(c1)sc(c2C(=O)c1ccc(cc1)OCC[NH+]1CCCCC1)c1ccc(cc1)O
InChI	1/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2/p+1/fC28H28NO4S/h29H/q+1
InChI_3D	1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2/p+1
AuxInfo	1/1/N:22,23,24,2,3,4,5,7,8,6,9,10,1,25,26,27,28,11,14,13,16,18,17,12,19,15,21,20,29,31,32,30,33,34/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1;s2d3;s4d5;s12;s7d8;s9d10;s6d11;s11d12;s13d15;s14s15;;s22;s22;s23;s24;;s27;s25s26s27;d21;s16;s18;s17s28;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;s32;s29;/rC:-3.8011,9.1289,0;-.877,12.3331,0;-.2238,10.7258,0;-.7455,6.9463,0;-2.377,7.5365,0;-4.7926,9.2633,0;.0542,12.7116,0;.7075,11.1043,0;-1.0875,6.001,0;-2.719,6.5912,0;-4.5584,10.9925,0;-3.1839,9.9157,0;-1.0113,11.3422,0;-1.392,7.7092,0;-2.1794,9.9879,0;.8512,12.0991,0;-2.0759,5.8187,0;-5.1713,10.1951,0;-3.563,10.8486,0;-1.9377,10.9656,0;-1.0519,8.6496,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;-.0674,8.8251,0;1.7776,12.4757,0;-6.1623,10.3293,0;-2.4161,4.8783,0;-2.7928,11.4974,0;-3.6131,8.6656,0;-1.2721,12.6396,0;-.293,10.2307,0;-.2534,7.0348,0;-2.6986,7.9193,0;-5.0991,8.8682,0;.1213,13.2071,0;1.1012,10.7961,0;-.7642,5.6196,0;-3.2115,6.5049,0;-4.7467,11.4557,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;1.8461,12.971,0;-6.4681,9.9338,0;.3221,2.3928,0;
Duplicates	DB00481_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00481_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00481_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00481_p7.sdf