CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109749_p0_t0 (10496)

Formula C₂₃H₃₀N₂O₃S₂

MW 446.62

InChIKey XTGLQNNUNJICLC-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 16

Unbranched_Chain 13

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 3.76

logP 5.0032

PSA 128.15

MR 127.86

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.37609

PM7_Total_Energy_ev -4840.6026

PM7_Electronic_Energy_ev -45310.62269

PM7_Dipole_Debye 5.02173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.166

PM7_LUMO_Energy_ev -0.963

PM7_COSMO_Area_square_ang 412.26

PM7_COSMO_Volue_cubic_ang 559.98

PM7_Electron_Affinity_ev 0.963

PM7_Ionization_Energy_ev 8.166

PM7_Energy_Gap_ev 7.203

PM7_Global_Hardness_ev 3.6015

PM7_Global_Softness_ev 0.27766208524226016

PM7_Chemical_Potential_ev -4.5645

PM7_Electronigativity_ev 4.5645

PM7_Back_Donation_Energy_ev -0.900375

PM7_Electrophilicity_ev 2.8924976051645146

OPENEYE_Name 7-[2-[3-[3-(2-phenylethoxy)propylsulfanyl]propylamino]ethyl]-1,3-benzothiazole-2,4-diol

SMILES c1ccc(cc1)CCOCCCSCCCNCCc2ccc(c3c2sc(n3)O)O

Canonical_SMILES Oc1sc2c(n1)c(O)ccc2CCNCCCSCCCOCCc1ccccc1

InChI 1/C23H30N2O3S2/c26-20-9-8-19(22-21(20)25-23(27)30-22)10-13-24-12-4-16-29-17-5-14-28-15-11-18-6-2-1-3-7-18/h1-3,6-9,24,26H,4-5,10-17H2,(H,25,27)/f/h27H

InChI_3D 1S/C23H30N2O3S2/c26-20-9-8-19(22-21(20)25-23(27)30-22)10-13-24-12-4-16-29-17-5-14-28-15-11-18-6-2-1-3-7-18/h1-3,6-9,24,26H,4-5,10-17H2,(H,25,27)

AuxInfo 1/1/N:1,2,3,16,17,4,5,6,7,15,14,19,18,21,20,22,23,8,9,11,10,12,13,25,24,26,27,28,30,29/E:(2,3)(6,7)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s8;s9;;;s15;s16;s14;s17;s16;s17;s10d13;s18s19;s11;s13;s20s21;s12s13;s22s23;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s27;/rC:-10.3993,11.019,0;-9.5347,11.5215,0;-10.4022,10.019,0;-8.6642,11.0189,0;-9.5317,9.5164,0;0,1.0058,0;;-8.6583,10.0138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-7.7923,9.5138,0;.868,2.5138,0;-.864,5.5138,0;-4.3282,7.5138,0;.868,3.5138,0;.002,5.0138,0;-6.9262,9.0138,0;-5.1942,8.0138,0;-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;-6.0602,8.5138,0;2.6938,1.3169,0;-2.5961,6.5138,0;-10.8323,11.269,0;-9.5355,12.0215,0;-10.8356,9.7696,0;-8.2319,11.2702,0;-9.5332,9.0164,0;-.4337,1.2545,0;-.4327,-.2506,0;-7.5423,9.9468,0;-8.0423,9.0808,0;.368,2.5138,0;1.368,2.5138,0;-1.114,5.0808,0;-.614,5.9468,0;-4.0782,7.9468,0;-4.5782,7.0808,0;.368,3.5138,0;1.368,3.5138,0;.252,5.4468,0;-.248,4.5808,0;-6.6762,9.4468,0;-7.1762,8.5808,0;-5.4442,7.5808,0;-4.9442,8.4468,0;-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 CHEMBL109749_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109749_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109749_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109749_p0_t0.sdf

Formula	C₂₃H₃₀N₂O₃S₂
MW	446.62
InChIKey	XTGLQNNUNJICLC-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	16
Unbranched_Chain	13
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	3.76
logP	5.0032
PSA	128.15
MR	127.86
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.37609
PM7_Total_Energy_ev	-4840.6026
PM7_Electronic_Energy_ev	-45310.62269
PM7_Dipole_Debye	5.02173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.166
PM7_LUMO_Energy_ev	-0.963
PM7_COSMO_Area_square_ang	412.26
PM7_COSMO_Volue_cubic_ang	559.98
PM7_Electron_Affinity_ev	0.963
PM7_Ionization_Energy_ev	8.166
PM7_Energy_Gap_ev	7.203
PM7_Global_Hardness_ev	3.6015
PM7_Global_Softness_ev	0.27766208524226016
PM7_Chemical_Potential_ev	-4.5645
PM7_Electronigativity_ev	4.5645
PM7_Back_Donation_Energy_ev	-0.900375
PM7_Electrophilicity_ev	2.8924976051645146
OPENEYE_Name	7-[2-[3-[3-(2-phenylethoxy)propylsulfanyl]propylamino]ethyl]-1,3-benzothiazole-2,4-diol
SMILES	c1ccc(cc1)CCOCCCSCCCNCCc2ccc(c3c2sc(n3)O)O
Canonical_SMILES	Oc1sc2c(n1)c(O)ccc2CCNCCCSCCCOCCc1ccccc1
InChI	1/C23H30N2O3S2/c26-20-9-8-19(22-21(20)25-23(27)30-22)10-13-24-12-4-16-29-17-5-14-28-15-11-18-6-2-1-3-7-18/h1-3,6-9,24,26H,4-5,10-17H2,(H,25,27)/f/h27H
InChI_3D	1S/C23H30N2O3S2/c26-20-9-8-19(22-21(20)25-23(27)30-22)10-13-24-12-4-16-29-17-5-14-28-15-11-18-6-2-1-3-7-18/h1-3,6-9,24,26H,4-5,10-17H2,(H,25,27)
AuxInfo	1/1/N:1,2,3,16,17,4,5,6,7,15,14,19,18,21,20,22,23,8,9,11,10,12,13,25,24,26,27,28,30,29/E:(2,3)(6,7)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s8;s9;;;s15;s16;s14;s17;s16;s17;s10d13;s18s19;s11;s13;s20s21;s12s13;s22s23;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s27;/rC:-10.3993,11.019,0;-9.5347,11.5215,0;-10.4022,10.019,0;-8.6642,11.0189,0;-9.5317,9.5164,0;0,1.0058,0;;-8.6583,10.0138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-7.7923,9.5138,0;.868,2.5138,0;-.864,5.5138,0;-4.3282,7.5138,0;.868,3.5138,0;.002,5.0138,0;-6.9262,9.0138,0;-5.1942,8.0138,0;-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;-6.0602,8.5138,0;2.6938,1.3169,0;-2.5961,6.5138,0;-10.8323,11.269,0;-9.5355,12.0215,0;-10.8356,9.7696,0;-8.2319,11.2702,0;-9.5332,9.0164,0;-.4337,1.2545,0;-.4327,-.2506,0;-7.5423,9.9468,0;-8.0423,9.0808,0;.368,2.5138,0;1.368,2.5138,0;-1.114,5.0808,0;-.614,5.9468,0;-4.0782,7.9468,0;-4.5782,7.0808,0;.368,3.5138,0;1.368,3.5138,0;.252,5.4468,0;-.248,4.5808,0;-6.6762,9.4468,0;-7.1762,8.5808,0;-5.4442,7.5808,0;-4.9442,8.4468,0;-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	CHEMBL109749_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109749_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109749_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109749_p0_t0.sdf