CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110855_p0_t0 (11752)

Formula C₂₄H₃₂N₂O₄S

MW 444.59

InChIKey FMZNULNMAWWOGP-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 16

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 4.2379

PSA 103.29

MR 126.255

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.14128

PM7_Total_Energy_ev -5108.57288

PM7_Electronic_Energy_ev -46777.01104

PM7_Dipole_Debye 5.30863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.404

PM7_LUMO_Energy_ev -0.96

PM7_COSMO_Area_square_ang 444.44

PM7_COSMO_Volue_cubic_ang 570.3

PM7_Electron_Affinity_ev 0.96

PM7_Ionization_Energy_ev 8.404

PM7_Energy_Gap_ev 7.444

PM7_Global_Hardness_ev 3.722

PM7_Global_Softness_ev 0.2686727565824825

PM7_Chemical_Potential_ev -4.682

PM7_Electronigativity_ev 4.682

PM7_Back_Donation_Energy_ev -0.9305

PM7_Electrophilicity_ev 2.944804406233208

OPENEYE_Name 7-[2-[ethyl-[3-[2-(2-phenylethoxy)ethoxy]propyl]amino]ethyl]-1,3-benzothiazole-2,4-diol

SMILES c1ccc(cc1)CCOCCOCCCN(CC)CCc2ccc(c3c2sc(n3)O)O

Canonical_SMILES CCN(CCc1ccc(c2c1sc(n2)O)O)CCCOCCOCCc1ccccc1

InChI 1/C24H32N2O4S/c1-2-26(14-11-20-9-10-21(27)22-23(20)31-24(28)25-22)13-6-15-29-17-18-30-16-12-19-7-4-3-5-8-19/h3-5,7-10,27H,2,6,11-18H2,1H3,(H,25,28)/f/h28H

InChI_3D 1S/C24H32N2O4S/c1-2-26(14-11-20-9-10-21(27)22-23(20)31-24(28)25-22)13-6-15-29-17-18-30-16-12-19-7-4-3-5-8-19/h3-5,7-10,27H,2,6,11-18H2,1H3,(H,25,28)

AuxInfo 1/1/N:14,18,1,2,3,17,4,5,6,7,16,15,20,19,22,21,24,23,8,9,11,10,12,13,25,26,27,28,30,29,31/E:(4,5)(7,8)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;;s8;s9;;s14;s16;s17;s15;s17;;s23;s10d13;s18s19s20;s11;s13;s21s23;s22s24;s12s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;/rC:-9.5333,10.519,0;-8.6687,11.0215,0;-9.5362,9.519,0;-7.7982,10.5189,0;-8.6657,9.0164,0;0,1.0058,0;;-7.7923,9.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;2.6001,5.5138,0;-6.9262,9.0138,0;.868,2.5138,0;-.864,5.5138,0;1.734,5.0138,0;.868,3.5138,0;.002,5.0138,0;-6.0602,8.5138,0;-1.7301,6.0138,0;-4.3282,7.5138,0;-3.4621,7.0138,0;2.6938,-.3125,0;.868,4.5138,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,8.0138,0;-2.5961,6.5138,0;2.6938,1.3169,0;-9.9663,10.769,0;-8.6694,11.5215,0;-9.9696,9.2696,0;-7.3659,10.7702,0;-8.6672,8.5164,0;-.4337,1.2545,0;-.4327,-.2506,0;2.3501,5.9468,0;2.8501,5.0808,0;3.0331,5.7638,0;-6.6762,9.4468,0;-7.1762,8.5808,0;.368,2.5138,0;1.368,2.5138,0;-1.114,5.0808,0;-.614,5.9468,0;1.984,4.5808,0;1.484,5.4468,0;.368,3.5138,0;1.368,3.5138,0;.252,5.4468,0;-.248,4.5808,0;-5.8102,8.9468,0;-6.3102,8.0808,0;-1.9801,5.5808,0;-1.4801,6.4468,0;-4.5782,7.0808,0;-4.0782,7.9468,0;-3.2121,7.4468,0;-3.7121,6.5808,0;1.3004,-1.748,0;4.5358,.9354,0;

Duplicates CHEMBL110855_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110855_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110855_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110855_p0_t0.sdf

Formula	C₂₄H₃₂N₂O₄S
MW	444.59
InChIKey	FMZNULNMAWWOGP-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	16
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	4.2379
PSA	103.29
MR	126.255
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.14128
PM7_Total_Energy_ev	-5108.57288
PM7_Electronic_Energy_ev	-46777.01104
PM7_Dipole_Debye	5.30863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.404
PM7_LUMO_Energy_ev	-0.96
PM7_COSMO_Area_square_ang	444.44
PM7_COSMO_Volue_cubic_ang	570.3
PM7_Electron_Affinity_ev	0.96
PM7_Ionization_Energy_ev	8.404
PM7_Energy_Gap_ev	7.444
PM7_Global_Hardness_ev	3.722
PM7_Global_Softness_ev	0.2686727565824825
PM7_Chemical_Potential_ev	-4.682
PM7_Electronigativity_ev	4.682
PM7_Back_Donation_Energy_ev	-0.9305
PM7_Electrophilicity_ev	2.944804406233208
OPENEYE_Name	7-[2-[ethyl-[3-[2-(2-phenylethoxy)ethoxy]propyl]amino]ethyl]-1,3-benzothiazole-2,4-diol
SMILES	c1ccc(cc1)CCOCCOCCCN(CC)CCc2ccc(c3c2sc(n3)O)O
Canonical_SMILES	CCN(CCc1ccc(c2c1sc(n2)O)O)CCCOCCOCCc1ccccc1
InChI	1/C24H32N2O4S/c1-2-26(14-11-20-9-10-21(27)22-23(20)31-24(28)25-22)13-6-15-29-17-18-30-16-12-19-7-4-3-5-8-19/h3-5,7-10,27H,2,6,11-18H2,1H3,(H,25,28)/f/h28H
InChI_3D	1S/C24H32N2O4S/c1-2-26(14-11-20-9-10-21(27)22-23(20)31-24(28)25-22)13-6-15-29-17-18-30-16-12-19-7-4-3-5-8-19/h3-5,7-10,27H,2,6,11-18H2,1H3,(H,25,28)
AuxInfo	1/1/N:14,18,1,2,3,17,4,5,6,7,16,15,20,19,22,21,24,23,8,9,11,10,12,13,25,26,27,28,30,29,31/E:(4,5)(7,8)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;;s8;s9;;s14;s16;s17;s15;s17;;s23;s10d13;s18s19s20;s11;s13;s21s23;s22s24;s12s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;/rC:-9.5333,10.519,0;-8.6687,11.0215,0;-9.5362,9.519,0;-7.7982,10.5189,0;-8.6657,9.0164,0;0,1.0058,0;;-7.7923,9.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;2.6001,5.5138,0;-6.9262,9.0138,0;.868,2.5138,0;-.864,5.5138,0;1.734,5.0138,0;.868,3.5138,0;.002,5.0138,0;-6.0602,8.5138,0;-1.7301,6.0138,0;-4.3282,7.5138,0;-3.4621,7.0138,0;2.6938,-.3125,0;.868,4.5138,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,8.0138,0;-2.5961,6.5138,0;2.6938,1.3169,0;-9.9663,10.769,0;-8.6694,11.5215,0;-9.9696,9.2696,0;-7.3659,10.7702,0;-8.6672,8.5164,0;-.4337,1.2545,0;-.4327,-.2506,0;2.3501,5.9468,0;2.8501,5.0808,0;3.0331,5.7638,0;-6.6762,9.4468,0;-7.1762,8.5808,0;.368,2.5138,0;1.368,2.5138,0;-1.114,5.0808,0;-.614,5.9468,0;1.984,4.5808,0;1.484,5.4468,0;.368,3.5138,0;1.368,3.5138,0;.252,5.4468,0;-.248,4.5808,0;-5.8102,8.9468,0;-6.3102,8.0808,0;-1.9801,5.5808,0;-1.4801,6.4468,0;-4.5782,7.0808,0;-4.0782,7.9468,0;-3.2121,7.4468,0;-3.7121,6.5808,0;1.3004,-1.748,0;4.5358,.9354,0;
Duplicates	CHEMBL110855_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110855_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110855_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110855_p0_t0.sdf