CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111402_p0_t0 (12417)

Formula C₂₆H₃₀N₂O₃S₂

MW 482.65

InChIKey OQWCBXXCRWMVOB-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 15

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 5.7663

PSA 128.15

MR 140.559

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.6783

PM7_Total_Energy_ev -5208.68089

PM7_Electronic_Energy_ev -51382.67549

PM7_Dipole_Debye 5.44925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.159

PM7_LUMO_Energy_ev -0.945

PM7_COSMO_Area_square_ang 421.18

PM7_COSMO_Volue_cubic_ang 588.72

PM7_Electron_Affinity_ev 0.945

PM7_Ionization_Energy_ev 8.159

PM7_Energy_Gap_ev 7.214

PM7_Global_Hardness_ev 3.607

PM7_Global_Softness_ev 0.2772387025228722

PM7_Chemical_Potential_ev -4.552

PM7_Electronigativity_ev 4.552

PM7_Back_Donation_Energy_ev -0.90175

PM7_Electrophilicity_ev 2.872290546160244

OPENEYE_Name 7-[2-[3-[2-[2-(1-naphthyl)ethoxy]ethylsulfanyl]propylamino]ethyl]-1,3-benzothiazole-2,4-diol

SMILES c1ccc2c(c1)cccc2CCOCCSCCCNCCc3ccc(c4c3sc(n4)O)O

Canonical_SMILES Oc1sc2c(n1)c(O)ccc2CCNCCCSCCOCCc1cccc2c1cccc2

InChI 1/C26H30N2O3S2/c29-23-10-9-21(25-24(23)28-26(30)33-25)11-14-27-13-4-17-32-18-16-31-15-12-20-7-3-6-19-5-1-2-8-22(19)20/h1-3,5-10,27,29H,4,11-18H2,(H,28,30)/f/h30H

InChI_3D 1S/C26H30N2O3S2/c29-23-10-9-21(25-24(23)28-26(30)33-25)11-14-27-13-4-17-32-18-16-31-15-12-20-7-3-6-19-5-1-2-8-22(19)20/h1-3,5-10,27,29H,4,11-18H2,(H,28,30)

AuxInfo 1/1/N:1,2,3,20,4,6,7,5,8,9,19,18,22,21,23,24,25,26,10,12,13,11,15,14,16,17,28,27,29,30,31,33,32/F:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d8;d4s6;d5s10;d7s11;s8;;s9d14;d13s14;;s12;s13;;s19;s20;s18;;s20;s24;s14d17;s21s22;s15;s17;s23s24;s16s17;s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s30;/rC:-7.7934,12.5227,0;-6.9238,12.0175,0;-9.5369,9.517,0;-8.6598,12.0223,0;-6.9206,11.012,0;-9.5327,10.5219,0;-8.6667,9.013,0;0,1.0058,0;;-8.666,11.0207,0;-7.7957,10.5166,0;-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;-6.9262,9.0138,0;.868,2.5138,0;-.864,5.5138,0;.868,3.5138,0;.002,5.0138,0;-6.0602,8.5138,0;-4.3282,7.5138,0;-1.7301,6.0138,0;-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;2.6938,1.3169,0;-2.5961,6.5138,0;-7.7928,13.0227,0;-6.4908,12.2676,0;-9.9706,9.2682,0;-9.092,12.2736,0;-6.4883,10.7609,0;-9.965,10.7731,0;-8.6679,8.513,0;-.4337,1.2545,0;-.4327,-.2506,0;-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;.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;-4.5782,7.0808,0;-4.0782,7.9468,0;-1.9801,5.5808,0;-1.4801,6.4468,0;-3.2121,7.4468,0;-3.7121,6.5808,0;1.301,4.7638,0;1.3004,-1.748,0;4.5358,.9354,0;

Duplicates CHEMBL111402_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111402_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111402_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111402_p0_t0.sdf

Formula	C₂₆H₃₀N₂O₃S₂
MW	482.65
InChIKey	OQWCBXXCRWMVOB-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	15
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	5.7663
PSA	128.15
MR	140.559
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.6783
PM7_Total_Energy_ev	-5208.68089
PM7_Electronic_Energy_ev	-51382.67549
PM7_Dipole_Debye	5.44925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.159
PM7_LUMO_Energy_ev	-0.945
PM7_COSMO_Area_square_ang	421.18
PM7_COSMO_Volue_cubic_ang	588.72
PM7_Electron_Affinity_ev	0.945
PM7_Ionization_Energy_ev	8.159
PM7_Energy_Gap_ev	7.214
PM7_Global_Hardness_ev	3.607
PM7_Global_Softness_ev	0.2772387025228722
PM7_Chemical_Potential_ev	-4.552
PM7_Electronigativity_ev	4.552
PM7_Back_Donation_Energy_ev	-0.90175
PM7_Electrophilicity_ev	2.872290546160244
OPENEYE_Name	7-[2-[3-[2-[2-(1-naphthyl)ethoxy]ethylsulfanyl]propylamino]ethyl]-1,3-benzothiazole-2,4-diol
SMILES	c1ccc2c(c1)cccc2CCOCCSCCCNCCc3ccc(c4c3sc(n4)O)O
Canonical_SMILES	Oc1sc2c(n1)c(O)ccc2CCNCCCSCCOCCc1cccc2c1cccc2
InChI	1/C26H30N2O3S2/c29-23-10-9-21(25-24(23)28-26(30)33-25)11-14-27-13-4-17-32-18-16-31-15-12-20-7-3-6-19-5-1-2-8-22(19)20/h1-3,5-10,27,29H,4,11-18H2,(H,28,30)/f/h30H
InChI_3D	1S/C26H30N2O3S2/c29-23-10-9-21(25-24(23)28-26(30)33-25)11-14-27-13-4-17-32-18-16-31-15-12-20-7-3-6-19-5-1-2-8-22(19)20/h1-3,5-10,27,29H,4,11-18H2,(H,28,30)
AuxInfo	1/1/N:1,2,3,20,4,6,7,5,8,9,19,18,22,21,23,24,25,26,10,12,13,11,15,14,16,17,28,27,29,30,31,33,32/F:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d8;d4s6;d5s10;d7s11;s8;;s9d14;d13s14;;s12;s13;;s19;s20;s18;;s20;s24;s14d17;s21s22;s15;s17;s23s24;s16s17;s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s30;/rC:-7.7934,12.5227,0;-6.9238,12.0175,0;-9.5369,9.517,0;-8.6598,12.0223,0;-6.9206,11.012,0;-9.5327,10.5219,0;-8.6667,9.013,0;0,1.0058,0;;-8.666,11.0207,0;-7.7957,10.5166,0;-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;-6.9262,9.0138,0;.868,2.5138,0;-.864,5.5138,0;.868,3.5138,0;.002,5.0138,0;-6.0602,8.5138,0;-4.3282,7.5138,0;-1.7301,6.0138,0;-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;2.6938,1.3169,0;-2.5961,6.5138,0;-7.7928,13.0227,0;-6.4908,12.2676,0;-9.9706,9.2682,0;-9.092,12.2736,0;-6.4883,10.7609,0;-9.965,10.7731,0;-8.6679,8.513,0;-.4337,1.2545,0;-.4327,-.2506,0;-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;.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;-4.5782,7.0808,0;-4.0782,7.9468,0;-1.9801,5.5808,0;-1.4801,6.4468,0;-3.2121,7.4468,0;-3.7121,6.5808,0;1.301,4.7638,0;1.3004,-1.748,0;4.5358,.9354,0;
Duplicates	CHEMBL111402_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111402_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111402_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111402_p0_t0.sdf