CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108813_p0_t1 (9444)

Formula C₂₅H₃₅N₂O₄S

MW 459.62

InChIKey AKZUEPTUVPGFKM-LZWXVMIFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 15

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 3.5625

PSA 127.4

MR 133.706

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.6554

PM7_Total_Energy_ev -5268.40339

PM7_Electronic_Energy_ev -50000.13306

PM7_Dipole_Debye 2.61682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.605

PM7_LUMO_Energy_ev -4.012

PM7_COSMO_Area_square_ang 456

PM7_COSMO_Volue_cubic_ang 589.18

PM7_Electron_Affinity_ev 4.012

PM7_Ionization_Energy_ev 11.605

PM7_Energy_Gap_ev 7.593

PM7_Global_Hardness_ev 3.7965

PM7_Global_Softness_ev 0.26340050046095087

PM7_Chemical_Potential_ev -7.8085

PM7_Electronigativity_ev 7.8085

PM7_Back_Donation_Energy_ev -0.949125

PM7_Electrophilicity_ev 8.030116192545766

OPENEYE_Name 2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl-[6-[2-(4-hydroxyphenyl)ethoxy]-2,2-dimethyl-hexyl]ammonium

SMILES c1cc(ccc1CCOCCCCC(C)(C)C[NH2+]CCc2ccc(c3c2sc(=O)[nH]3)O)O

Canonical_SMILES Oc1ccc(cc1)CCOCCCCC(C[NH2+]CCc1ccc(c2c1sc(=O)[nH]2)O)(C)C

InChI 1/C25H34N2O4S/c1-25(2,13-3-4-15-31-16-12-18-5-8-20(28)9-6-18)17-26-14-11-19-7-10-21(29)22-23(19)32-24(30)27-22/h5-10,26,28-29H,3-4,11-17H2,1-2H3,(H,27,30)/p+1/fC25H35N2O4S/h26-27H/q+1

InChI_3D 1S/C25H34N2O4S/c1-25(2,13-3-4-15-31-16-12-18-5-8-20(28)9-6-18)17-26-14-11-19-7-10-21(29)22-23(19)32-24(30)27-22/h5-10,26,28-29H,3-4,11-17H2,1-2H3,(H,27,30)/p+1

AuxInfo 1/1/N:14,15,18,19,1,2,3,4,5,6,17,16,20,21,24,23,22,7,8,10,11,9,12,13,25,27,26,29,30,28,31,32/E:(1,2)(5,6)(8,9)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;s4d5;s6d9;d8s9;;;;s7;s8;;s18;s18;s17;;s16;s19;s14s15s20s22;s9s13;s21s22;d13;s10;s11;s23s24;s12s13;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;s27;s29;s30;/rC:2.0005,13.0113,0;3.7355,13.0113,0;0,1.0058,0;2.0005,14.0165,0;3.7355,14.0165,0;;2.868,12.5138,0;.868,1.5138,0;1.736,-.0012,0;2.868,14.5242,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;3.868,4.5138,0;2.868,3.5138,0;2.868,11.5138,0;.868,2.5138,0;2.868,6.5138,0;2.868,7.5138,0;2.868,5.5138,0;.868,3.5138,0;1.868,4.5138,0;2.868,10.5138,0;2.868,8.5138,0;2.868,4.5138,0;2.6938,-.3125,0;.868,4.5138,0;4.2858,.5024,0;2.868,15.5242,0;.8675,-1.4978,0;2.868,9.5138,0;2.6938,1.3169,0;1.5679,12.7607,0;4.1681,12.7607,0;-.4337,1.2545,0;1.5668,14.2652,0;4.1692,14.2652,0;-.4327,-.2506,0;3.868,5.0138,0;3.868,4.0138,0;4.368,4.5138,0;3.368,3.5138,0;2.368,3.5138,0;2.868,3.0138,0;3.368,11.5138,0;2.368,11.5138,0;1.368,2.5138,0;.368,2.5138,0;3.368,6.5138,0;2.368,6.5138,0;2.368,7.5138,0;3.368,7.5138,0;3.368,5.5138,0;2.368,5.5138,0;.368,3.5138,0;1.368,3.5138,0;1.868,4.0138,0;1.868,5.0138,0;3.368,10.5138,0;2.368,10.5138,0;2.368,8.5138,0;3.368,8.5138,0;2.8483,-.788,0;.868,5.0138,0;.368,4.5138,0;2.435,15.7742,0;1.3004,-1.748,0;

Duplicates CHEMBL108813_p0_t1;CHEMBL108813_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108813_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108813_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108813_p0_t1.sdf

Formula	C₂₅H₃₅N₂O₄S
MW	459.62
InChIKey	AKZUEPTUVPGFKM-LZWXVMIFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	15
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	3.5625
PSA	127.4
MR	133.706
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.6554
PM7_Total_Energy_ev	-5268.40339
PM7_Electronic_Energy_ev	-50000.13306
PM7_Dipole_Debye	2.61682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.605
PM7_LUMO_Energy_ev	-4.012
PM7_COSMO_Area_square_ang	456
PM7_COSMO_Volue_cubic_ang	589.18
PM7_Electron_Affinity_ev	4.012
PM7_Ionization_Energy_ev	11.605
PM7_Energy_Gap_ev	7.593
PM7_Global_Hardness_ev	3.7965
PM7_Global_Softness_ev	0.26340050046095087
PM7_Chemical_Potential_ev	-7.8085
PM7_Electronigativity_ev	7.8085
PM7_Back_Donation_Energy_ev	-0.949125
PM7_Electrophilicity_ev	8.030116192545766
OPENEYE_Name	2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl-[6-[2-(4-hydroxyphenyl)ethoxy]-2,2-dimethyl-hexyl]ammonium
SMILES	c1cc(ccc1CCOCCCCC(C)(C)C[NH2+]CCc2ccc(c3c2sc(=O)[nH]3)O)O
Canonical_SMILES	Oc1ccc(cc1)CCOCCCCC(C[NH2+]CCc1ccc(c2c1sc(=O)[nH]2)O)(C)C
InChI	1/C25H34N2O4S/c1-25(2,13-3-4-15-31-16-12-18-5-8-20(28)9-6-18)17-26-14-11-19-7-10-21(29)22-23(19)32-24(30)27-22/h5-10,26,28-29H,3-4,11-17H2,1-2H3,(H,27,30)/p+1/fC25H35N2O4S/h26-27H/q+1
InChI_3D	1S/C25H34N2O4S/c1-25(2,13-3-4-15-31-16-12-18-5-8-20(28)9-6-18)17-26-14-11-19-7-10-21(29)22-23(19)32-24(30)27-22/h5-10,26,28-29H,3-4,11-17H2,1-2H3,(H,27,30)/p+1
AuxInfo	1/1/N:14,15,18,19,1,2,3,4,5,6,17,16,20,21,24,23,22,7,8,10,11,9,12,13,25,27,26,29,30,28,31,32/E:(1,2)(5,6)(8,9)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;s4d5;s6d9;d8s9;;;;s7;s8;;s18;s18;s17;;s16;s19;s14s15s20s22;s9s13;s21s22;d13;s10;s11;s23s24;s12s13;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;s27;s29;s30;/rC:2.0005,13.0113,0;3.7355,13.0113,0;0,1.0058,0;2.0005,14.0165,0;3.7355,14.0165,0;;2.868,12.5138,0;.868,1.5138,0;1.736,-.0012,0;2.868,14.5242,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;3.868,4.5138,0;2.868,3.5138,0;2.868,11.5138,0;.868,2.5138,0;2.868,6.5138,0;2.868,7.5138,0;2.868,5.5138,0;.868,3.5138,0;1.868,4.5138,0;2.868,10.5138,0;2.868,8.5138,0;2.868,4.5138,0;2.6938,-.3125,0;.868,4.5138,0;4.2858,.5024,0;2.868,15.5242,0;.8675,-1.4978,0;2.868,9.5138,0;2.6938,1.3169,0;1.5679,12.7607,0;4.1681,12.7607,0;-.4337,1.2545,0;1.5668,14.2652,0;4.1692,14.2652,0;-.4327,-.2506,0;3.868,5.0138,0;3.868,4.0138,0;4.368,4.5138,0;3.368,3.5138,0;2.368,3.5138,0;2.868,3.0138,0;3.368,11.5138,0;2.368,11.5138,0;1.368,2.5138,0;.368,2.5138,0;3.368,6.5138,0;2.368,6.5138,0;2.368,7.5138,0;3.368,7.5138,0;3.368,5.5138,0;2.368,5.5138,0;.368,3.5138,0;1.368,3.5138,0;1.868,4.0138,0;1.868,5.0138,0;3.368,10.5138,0;2.368,10.5138,0;2.368,8.5138,0;3.368,8.5138,0;2.8483,-.788,0;.868,5.0138,0;.368,4.5138,0;2.435,15.7742,0;1.3004,-1.748,0;
Duplicates	CHEMBL108813_p0_t1;CHEMBL108813_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108813_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108813_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108813_p0_t1.sdf