CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06249_p7 (5752)

Formula C₂₈H₃₀NO₄S

MW 476.61

InChIKey MCGDSOGUHLTADD-WYMHIALRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.96

logP 7.0916

PSA 80.6

MR 143.286

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.54411

PM7_Total_Energy_ev -5380.82689

PM7_Electronic_Energy_ev -51591.94322

PM7_Dipole_Debye 21.9576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.066

PM7_LUMO_Energy_ev -3.483

PM7_COSMO_Area_square_ang 444.02

PM7_COSMO_Volue_cubic_ang 584.91

PM7_Electron_Affinity_ev 3.483

PM7_Ionization_Energy_ev 10.066

PM7_Energy_Gap_ev 6.583

PM7_Global_Hardness_ev 3.2915

PM7_Global_Softness_ev 0.3038128512836093

PM7_Chemical_Potential_ev -6.7745

PM7_Electronigativity_ev 6.7745

PM7_Back_Donation_Energy_ev -0.822875

PM7_Electrophilicity_ev 6.971570750417743

OPENEYE_Name 2-(4-methoxyphenyl)-3-[4-(2-piperidin-1-ium-1-ylethoxy)phenoxy]benzothiophen-6-ol

SMILES c1cc(cc2c1c(c(s2)c3ccc(cc3)OC)Oc4ccc(cc4)OCC[NH+]5CCCCC5)O

Canonical_SMILES COc1ccc(cc1)c1sc2c(c1Oc1ccc(cc1)OCC[NH+]1CCCCC1)ccc(c2)O

InChI 1/C28H29NO4S/c1-31-22-8-5-20(6-9-22)28-27(25-14-7-21(30)19-26(25)34-28)33-24-12-10-23(11-13-24)32-18-17-29-15-3-2-4-16-29/h5-14,19,30H,2-4,15-18H2,1H3/p+1/fC28H30NO4S/h29H/q+1

InChI_3D 1S/C28H29NO4S/c1-31-22-8-5-20(6-9-22)28-27(25-14-7-21(30)19-26(25)34-28)33-24-12-10-23(11-13-24)32-18-17-29-15-3-2-4-16-29/h5-14,19,30H,2-4,15-18H2,1H3/p+1

AuxInfo 1/1/N:26,21,22,23,2,3,4,5,6,9,10,7,8,1,24,25,27,28,11,13,17,15,16,14,12,19,18,20,29,30,32,33,31,34/E:(3,4)(5,6)(8,9)(10,11)(12,13)(15,16)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;d7;s8;;s1;s2d3;s7d8;s5d6;s9d10;s4d11;s12;s11d12;s13d18;;s21;s21;s22;s23;;;s27;s24s25s27;s17;s14s18;s15s26;s16s28;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s30;s29;/rC:-7.4924,2.3394,0;-10.6967,5.2634,0;-9.0894,5.9167,0;-7.6268,1.3478,0;-11.0752,6.1947,0;-9.4679,6.8479,0;-4.6045,5.1398,0;-5.1947,3.5083,0;-3.6593,4.7979,0;-4.2495,3.1664,0;-9.356,1.5821,0;-8.2793,2.9566,0;-9.7057,5.1292,0;-5.3675,4.4933,0;-10.4627,6.9916,0;-3.4769,3.8094,0;-8.5586,.9692,0;-8.3515,3.9611,0;-9.2122,2.5774,0;-9.3292,4.2028,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-11.8298,8.0552,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;-8.6929,-.0218,0;-7.0131,5.0886,0;-10.8392,7.918,0;-2.5366,3.4692,0;-9.861,3.3477,0;-7.0291,2.5274,0;-11.0031,4.8683,0;-8.5942,5.8474,0;-7.2317,1.0414,0;-11.5707,6.2618,0;-9.1597,7.2417,0;-4.693,5.6319,0;-5.5776,3.1867,0;-3.2778,5.1212,0;-4.1631,2.6739,0;-9.8192,1.3938,0;.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;-11.8983,7.5599,0;-11.7612,8.5504,0;-12.325,8.1237,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.094,4.4959,0;-1.3894,4.4357,0;-8.2973,-.3276,0;.3221,2.3928,0;

Duplicates DB06249_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06249_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06249_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06249_p7.sdf

Formula	C₂₈H₃₀NO₄S
MW	476.61
InChIKey	MCGDSOGUHLTADD-WYMHIALRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.96
logP	7.0916
PSA	80.6
MR	143.286
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.54411
PM7_Total_Energy_ev	-5380.82689
PM7_Electronic_Energy_ev	-51591.94322
PM7_Dipole_Debye	21.9576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.066
PM7_LUMO_Energy_ev	-3.483
PM7_COSMO_Area_square_ang	444.02
PM7_COSMO_Volue_cubic_ang	584.91
PM7_Electron_Affinity_ev	3.483
PM7_Ionization_Energy_ev	10.066
PM7_Energy_Gap_ev	6.583
PM7_Global_Hardness_ev	3.2915
PM7_Global_Softness_ev	0.3038128512836093
PM7_Chemical_Potential_ev	-6.7745
PM7_Electronigativity_ev	6.7745
PM7_Back_Donation_Energy_ev	-0.822875
PM7_Electrophilicity_ev	6.971570750417743
OPENEYE_Name	2-(4-methoxyphenyl)-3-[4-(2-piperidin-1-ium-1-ylethoxy)phenoxy]benzothiophen-6-ol
SMILES	c1cc(cc2c1c(c(s2)c3ccc(cc3)OC)Oc4ccc(cc4)OCC[NH+]5CCCCC5)O
Canonical_SMILES	COc1ccc(cc1)c1sc2c(c1Oc1ccc(cc1)OCC[NH+]1CCCCC1)ccc(c2)O
InChI	1/C28H29NO4S/c1-31-22-8-5-20(6-9-22)28-27(25-14-7-21(30)19-26(25)34-28)33-24-12-10-23(11-13-24)32-18-17-29-15-3-2-4-16-29/h5-14,19,30H,2-4,15-18H2,1H3/p+1/fC28H30NO4S/h29H/q+1
InChI_3D	1S/C28H29NO4S/c1-31-22-8-5-20(6-9-22)28-27(25-14-7-21(30)19-26(25)34-28)33-24-12-10-23(11-13-24)32-18-17-29-15-3-2-4-16-29/h5-14,19,30H,2-4,15-18H2,1H3/p+1
AuxInfo	1/1/N:26,21,22,23,2,3,4,5,6,9,10,7,8,1,24,25,27,28,11,13,17,15,16,14,12,19,18,20,29,30,32,33,31,34/E:(3,4)(5,6)(8,9)(10,11)(12,13)(15,16)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;d7;s8;;s1;s2d3;s7d8;s5d6;s9d10;s4d11;s12;s11d12;s13d18;;s21;s21;s22;s23;;;s27;s24s25s27;s17;s14s18;s15s26;s16s28;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s30;s29;/rC:-7.4924,2.3394,0;-10.6967,5.2634,0;-9.0894,5.9167,0;-7.6268,1.3478,0;-11.0752,6.1947,0;-9.4679,6.8479,0;-4.6045,5.1398,0;-5.1947,3.5083,0;-3.6593,4.7979,0;-4.2495,3.1664,0;-9.356,1.5821,0;-8.2793,2.9566,0;-9.7057,5.1292,0;-5.3675,4.4933,0;-10.4627,6.9916,0;-3.4769,3.8094,0;-8.5586,.9692,0;-8.3515,3.9611,0;-9.2122,2.5774,0;-9.3292,4.2028,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-11.8298,8.0552,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;-8.6929,-.0218,0;-7.0131,5.0886,0;-10.8392,7.918,0;-2.5366,3.4692,0;-9.861,3.3477,0;-7.0291,2.5274,0;-11.0031,4.8683,0;-8.5942,5.8474,0;-7.2317,1.0414,0;-11.5707,6.2618,0;-9.1597,7.2417,0;-4.693,5.6319,0;-5.5776,3.1867,0;-3.2778,5.1212,0;-4.1631,2.6739,0;-9.8192,1.3938,0;.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;-11.8983,7.5599,0;-11.7612,8.5504,0;-12.325,8.1237,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.094,4.4959,0;-1.3894,4.4357,0;-8.2973,-.3276,0;.3221,2.3928,0;
Duplicates	DB06249_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06249_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06249_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06249_p7.sdf