CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108246_t1 (8812)

Formula C₂₃H₃₀N₂O₅S₂

MW 478.62

InChIKey IRXOLTTWJWDBHT-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 4.2716

PSA 145.11

MR 130.194

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.98403

PM7_Total_Energy_ev -5432.56017

PM7_Electronic_Energy_ev -44891.83991

PM7_Dipole_Debye 4.69688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.171

PM7_LUMO_Energy_ev -1.012

PM7_COSMO_Area_square_ang 492.11

PM7_COSMO_Volue_cubic_ang 568.94

PM7_Electron_Affinity_ev 1.012

PM7_Ionization_Energy_ev 9.171

PM7_Energy_Gap_ev 8.159

PM7_Global_Hardness_ev 4.0795

PM7_Global_Softness_ev 0.24512807942149772

PM7_Chemical_Potential_ev -5.0915

PM7_Electronigativity_ev 5.0915

PM7_Back_Donation_Energy_ev -1.019875

PM7_Electrophilicity_ev 3.177273225885525

OPENEYE_Name 4-hydroxy-7-[2-[2-[3-[2-(o-tolyl)ethoxy]propylsulfonyl]ethylamino]ethyl]-3~{H}-1,3-benzothiazol-2-one

SMILES c1ccc(c(c1)C)CCOCCCS(=O)(=O)CCNCCc2ccc(c3c2sc(=O)[nH]3)O

Canonical_SMILES O=c1sc2c([nH]1)c(O)ccc2CCNCCS(=O)(=O)CCCOCCc1ccccc1C

InChI 1/C23H30N2O5S2/c1-17-5-2-3-6-18(17)10-14-30-13-4-15-32(28,29)16-12-24-11-9-19-7-8-20(26)21-22(19)31-23(27)25-21/h2-3,5-8,24,26H,4,9-16H2,1H3,(H,25,27)/f/h25H

InChI_3D 1S/C23H30N2O5S2/c1-17-5-2-3-6-18(17)10-14-30-13-4-15-32(28,29)16-12-24-11-9-19-7-8-20(26)21-22(19)31-23(27)25-21/h2-3,5-8,24,26H,4,9-16H2,1H3,(H,25,27)

AuxInfo 1/1/N:14,1,2,17,3,4,5,6,16,15,18,19,21,20,22,23,7,8,9,11,10,12,13,25,24,28,29,26,27,30,31,32/E:(28,29)/F:m/E:m/CRV:32.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;;s6d10;d9s10;;s7;s8;s9;;s16;;s15;s17;s17;s19;s10s13;s18s19;;;s11;d13;s20s21;s12s13;s22s23d26d27;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s28;/rC:-9.5333,10.519,0;-8.6687,11.0215,0;-9.5362,9.519,0;-7.7982,10.5189,0;0,1.0058,0;;-8.6657,9.0164,0;-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;-8.6686,8.0164,0;-6.9262,9.0138,0;.868,2.5138,0;-3.4621,7.0138,0;.868,3.5138,0;.002,5.0138,0;-6.0602,8.5138,0;-4.3282,7.5138,0;-2.5961,6.5138,0;-.864,5.5138,0;2.6938,-.3125,0;.868,4.5138,0;-1.2301,6.8798,0;-2.2301,5.1478,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,8.0138,0;2.6938,1.3169,0;-1.7301,6.0138,0;-9.9663,10.769,0;-8.6694,11.5215,0;-9.9696,9.2696,0;-7.3659,10.7702,0;-.4337,1.2545,0;-.4327,-.2506,0;-8.1686,8.0149,0;-9.1686,8.0179,0;-8.6701,7.5164,0;-6.6762,9.4468,0;-7.1762,8.5808,0;.368,2.5138,0;1.368,2.5138,0;-3.2121,7.4468,0;-3.7121,6.5808,0;.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;-2.3461,6.9468,0;-2.8461,6.0808,0;-1.114,5.0808,0;-.614,5.9468,0;2.8483,-.788,0;1.301,4.7638,0;1.3004,-1.748,0;

Duplicates CHEMBL108246_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108246_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108246_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108246_t1.sdf

Formula	C₂₃H₃₀N₂O₅S₂
MW	478.62
InChIKey	IRXOLTTWJWDBHT-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	4.2716
PSA	145.11
MR	130.194
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.98403
PM7_Total_Energy_ev	-5432.56017
PM7_Electronic_Energy_ev	-44891.83991
PM7_Dipole_Debye	4.69688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.171
PM7_LUMO_Energy_ev	-1.012
PM7_COSMO_Area_square_ang	492.11
PM7_COSMO_Volue_cubic_ang	568.94
PM7_Electron_Affinity_ev	1.012
PM7_Ionization_Energy_ev	9.171
PM7_Energy_Gap_ev	8.159
PM7_Global_Hardness_ev	4.0795
PM7_Global_Softness_ev	0.24512807942149772
PM7_Chemical_Potential_ev	-5.0915
PM7_Electronigativity_ev	5.0915
PM7_Back_Donation_Energy_ev	-1.019875
PM7_Electrophilicity_ev	3.177273225885525
OPENEYE_Name	4-hydroxy-7-[2-[2-[3-[2-(o-tolyl)ethoxy]propylsulfonyl]ethylamino]ethyl]-3~{H}-1,3-benzothiazol-2-one
SMILES	c1ccc(c(c1)C)CCOCCCS(=O)(=O)CCNCCc2ccc(c3c2sc(=O)[nH]3)O
Canonical_SMILES	O=c1sc2c([nH]1)c(O)ccc2CCNCCS(=O)(=O)CCCOCCc1ccccc1C
InChI	1/C23H30N2O5S2/c1-17-5-2-3-6-18(17)10-14-30-13-4-15-32(28,29)16-12-24-11-9-19-7-8-20(26)21-22(19)31-23(27)25-21/h2-3,5-8,24,26H,4,9-16H2,1H3,(H,25,27)/f/h25H
InChI_3D	1S/C23H30N2O5S2/c1-17-5-2-3-6-18(17)10-14-30-13-4-15-32(28,29)16-12-24-11-9-19-7-8-20(26)21-22(19)31-23(27)25-21/h2-3,5-8,24,26H,4,9-16H2,1H3,(H,25,27)
AuxInfo	1/1/N:14,1,2,17,3,4,5,6,16,15,18,19,21,20,22,23,7,8,9,11,10,12,13,25,24,28,29,26,27,30,31,32/E:(28,29)/F:m/E:m/CRV:32.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;;s6d10;d9s10;;s7;s8;s9;;s16;;s15;s17;s17;s19;s10s13;s18s19;;;s11;d13;s20s21;s12s13;s22s23d26d27;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s28;/rC:-9.5333,10.519,0;-8.6687,11.0215,0;-9.5362,9.519,0;-7.7982,10.5189,0;0,1.0058,0;;-8.6657,9.0164,0;-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;-8.6686,8.0164,0;-6.9262,9.0138,0;.868,2.5138,0;-3.4621,7.0138,0;.868,3.5138,0;.002,5.0138,0;-6.0602,8.5138,0;-4.3282,7.5138,0;-2.5961,6.5138,0;-.864,5.5138,0;2.6938,-.3125,0;.868,4.5138,0;-1.2301,6.8798,0;-2.2301,5.1478,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,8.0138,0;2.6938,1.3169,0;-1.7301,6.0138,0;-9.9663,10.769,0;-8.6694,11.5215,0;-9.9696,9.2696,0;-7.3659,10.7702,0;-.4337,1.2545,0;-.4327,-.2506,0;-8.1686,8.0149,0;-9.1686,8.0179,0;-8.6701,7.5164,0;-6.6762,9.4468,0;-7.1762,8.5808,0;.368,2.5138,0;1.368,2.5138,0;-3.2121,7.4468,0;-3.7121,6.5808,0;.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;-2.3461,6.9468,0;-2.8461,6.0808,0;-1.114,5.0808,0;-.614,5.9468,0;2.8483,-.788,0;1.301,4.7638,0;1.3004,-1.748,0;
Duplicates	CHEMBL108246_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108246_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108246_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108246_t1.sdf