CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111775_p0_t0 (12860)

Formula C₂₂H₂₇N₃O₄S

MW 429.53

InChIKey CMOORUPKABTWGD-XRXRYMQXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 3.387

PSA 131.95

MR 118.463

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.46029

PM7_Total_Energy_ev -4982.32511

PM7_Electronic_Energy_ev -42295.62739

PM7_Dipole_Debye 8.16023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.732

PM7_LUMO_Energy_ev -1.192

PM7_COSMO_Area_square_ang 426.11

PM7_COSMO_Volue_cubic_ang 528.15

PM7_Electron_Affinity_ev 1.192

PM7_Ionization_Energy_ev 8.732

PM7_Energy_Gap_ev 7.54

PM7_Global_Hardness_ev 3.77

PM7_Global_Softness_ev 0.26525198938992045

PM7_Chemical_Potential_ev -4.962

PM7_Electronigativity_ev 4.962

PM7_Back_Donation_Energy_ev -0.9425

PM7_Electrophilicity_ev 3.26544350132626

OPENEYE_Name ~{N}-[2-[2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide

SMILES c1ccc(cc1)CCOCCC(=O)NCCNCCc2ccc(c3c2sc(n3)O)O

Canonical_SMILES O=C(CCOCCc1ccccc1)NCCNCCc1ccc(c2c1sc(n2)O)O

InChI 1/C22H27N3O4S/c26-18-7-6-17(21-20(18)25-22(28)30-21)8-11-23-12-13-24-19(27)10-15-29-14-9-16-4-2-1-3-5-16/h1-7,23,26H,8-15H2,(H,24,27)(H,25,28)/f/h24,28H

InChI_3D 1S/C22H27N3O4S/c26-18-7-6-17(21-20(18)25-22(28)30-21)8-11-23-12-13-24-19(27)10-15-29-14-9-16-4-2-1-3-5-16/h1-7,23,26H,8-15H2,(H,24,27)(H,25,28)

AuxInfo 1/1/N:1,2,3,4,5,6,7,16,15,17,18,20,19,21,22,8,9,11,14,10,12,13,25,24,23,27,26,28,29,30/E:(2,3)(4,5)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;;s8;s9;s14;s16;;s19;s15;s17;s10d13;s14s19;s18s20;d14;s11;s13;s21s22;s12s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s27;s28;/rC:-9.5333,9.519,0;-8.6687,10.0215,0;-9.5362,8.519,0;-7.7982,9.5189,0;-8.6657,8.0164,0;0,1.0058,0;;-7.7923,8.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-2.5961,5.5138,0;-6.9262,8.0138,0;.868,2.5138,0;-3.4621,6.0138,0;.868,3.5138,0;-.864,5.5138,0;.002,5.0138,0;-6.0602,7.5138,0;-4.3282,6.5138,0;2.6938,-.3125,0;-1.7301,6.0138,0;.868,4.5138,0;-2.5961,4.5138,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,7.0138,0;2.6938,1.3169,0;-9.9663,9.769,0;-8.6694,10.5215,0;-9.9696,8.2696,0;-7.3659,9.7702,0;-8.6672,7.5164,0;-.4337,1.2545,0;-.4327,-.2506,0;-6.6762,8.4468,0;-7.1762,7.5808,0;.368,2.5138,0;1.368,2.5138,0;-3.7121,5.5808,0;-3.2121,6.4468,0;.368,3.5138,0;1.368,3.5138,0;-1.114,5.0808,0;-.614,5.9468,0;.252,5.4468,0;-.248,4.5808,0;-5.8102,7.9468,0;-6.3102,7.0808,0;-4.5782,6.0808,0;-4.0782,6.9468,0;-1.7301,6.5138,0;1.301,4.7638,0;1.3004,-1.748,0;4.5358,.9354,0;

Duplicates CHEMBL111775_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111775_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111775_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111775_p0_t0.sdf

Formula	C₂₂H₂₇N₃O₄S
MW	429.53
InChIKey	CMOORUPKABTWGD-XRXRYMQXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	3.387
PSA	131.95
MR	118.463
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.46029
PM7_Total_Energy_ev	-4982.32511
PM7_Electronic_Energy_ev	-42295.62739
PM7_Dipole_Debye	8.16023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.732
PM7_LUMO_Energy_ev	-1.192
PM7_COSMO_Area_square_ang	426.11
PM7_COSMO_Volue_cubic_ang	528.15
PM7_Electron_Affinity_ev	1.192
PM7_Ionization_Energy_ev	8.732
PM7_Energy_Gap_ev	7.54
PM7_Global_Hardness_ev	3.77
PM7_Global_Softness_ev	0.26525198938992045
PM7_Chemical_Potential_ev	-4.962
PM7_Electronigativity_ev	4.962
PM7_Back_Donation_Energy_ev	-0.9425
PM7_Electrophilicity_ev	3.26544350132626
OPENEYE_Name	~{N}-[2-[2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide
SMILES	c1ccc(cc1)CCOCCC(=O)NCCNCCc2ccc(c3c2sc(n3)O)O
Canonical_SMILES	O=C(CCOCCc1ccccc1)NCCNCCc1ccc(c2c1sc(n2)O)O
InChI	1/C22H27N3O4S/c26-18-7-6-17(21-20(18)25-22(28)30-21)8-11-23-12-13-24-19(27)10-15-29-14-9-16-4-2-1-3-5-16/h1-7,23,26H,8-15H2,(H,24,27)(H,25,28)/f/h24,28H
InChI_3D	1S/C22H27N3O4S/c26-18-7-6-17(21-20(18)25-22(28)30-21)8-11-23-12-13-24-19(27)10-15-29-14-9-16-4-2-1-3-5-16/h1-7,23,26H,8-15H2,(H,24,27)(H,25,28)
AuxInfo	1/1/N:1,2,3,4,5,6,7,16,15,17,18,20,19,21,22,8,9,11,14,10,12,13,25,24,23,27,26,28,29,30/E:(2,3)(4,5)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;;s8;s9;s14;s16;;s19;s15;s17;s10d13;s14s19;s18s20;d14;s11;s13;s21s22;s12s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s27;s28;/rC:-9.5333,9.519,0;-8.6687,10.0215,0;-9.5362,8.519,0;-7.7982,9.5189,0;-8.6657,8.0164,0;0,1.0058,0;;-7.7923,8.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-2.5961,5.5138,0;-6.9262,8.0138,0;.868,2.5138,0;-3.4621,6.0138,0;.868,3.5138,0;-.864,5.5138,0;.002,5.0138,0;-6.0602,7.5138,0;-4.3282,6.5138,0;2.6938,-.3125,0;-1.7301,6.0138,0;.868,4.5138,0;-2.5961,4.5138,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,7.0138,0;2.6938,1.3169,0;-9.9663,9.769,0;-8.6694,10.5215,0;-9.9696,8.2696,0;-7.3659,9.7702,0;-8.6672,7.5164,0;-.4337,1.2545,0;-.4327,-.2506,0;-6.6762,8.4468,0;-7.1762,7.5808,0;.368,2.5138,0;1.368,2.5138,0;-3.7121,5.5808,0;-3.2121,6.4468,0;.368,3.5138,0;1.368,3.5138,0;-1.114,5.0808,0;-.614,5.9468,0;.252,5.4468,0;-.248,4.5808,0;-5.8102,7.9468,0;-6.3102,7.0808,0;-4.5782,6.0808,0;-4.0782,6.9468,0;-1.7301,6.5138,0;1.301,4.7638,0;1.3004,-1.748,0;4.5358,.9354,0;
Duplicates	CHEMBL111775_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111775_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111775_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111775_p0_t0.sdf