CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110999_p0_t0 (11916)

Formula C₂₃H₃₀N₂O₄S

MW 430.56

InChIKey AEQYZGAQFDSQIR-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 15

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 3.14

logP 3.8478

PSA 103.29

MR 121.448

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.34986

PM7_Total_Energy_ev -4958.49917

PM7_Electronic_Energy_ev -44265.69335

PM7_Dipole_Debye 6.27724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.625

PM7_LUMO_Energy_ev -1.098

PM7_COSMO_Area_square_ang 428

PM7_COSMO_Volue_cubic_ang 545.02

PM7_Electron_Affinity_ev 1.098

PM7_Ionization_Energy_ev 8.625

PM7_Energy_Gap_ev 7.527

PM7_Global_Hardness_ev 3.7635

PM7_Global_Softness_ev 0.26571011026969577

PM7_Chemical_Potential_ev -4.8615

PM7_Electronigativity_ev 4.8615

PM7_Back_Donation_Energy_ev -0.940875

PM7_Electrophilicity_ev 3.1399205858907933

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

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

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

InChI 1/C23H30N2O4S/c1-25(13-10-19-8-9-20(26)21-22(19)30-23(27)24-21)12-5-14-28-16-17-29-15-11-18-6-3-2-4-7-18/h2-4,6-9,26H,5,10-17H2,1H3,(H,24,27)/f/h27H

InChI_3D 1S/C23H30N2O4S/c1-25(13-10-19-8-9-20(26)21-22(19)30-23(27)24-21)12-5-14-28-16-17-29-15-11-18-6-3-2-4-7-18/h2-4,6-9,26H,5,10-17H2,1H3,(H,24,27)

AuxInfo 1/1/N:14,1,2,3,17,4,5,6,7,16,15,19,18,21,20,23,22,8,9,11,10,12,13,24,25,26,27,29,28,30/E:(3,4)(6,7)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;;s8;s9;;s16;s17;s15;s17;;s22;s10d13;s14s18s19;s11;s13;s20s22;s21s23;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;s26;s27;/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;1.734,5.0138,0;-6.9262,9.0138,0;.868,2.5138,0;-.8641,5.5138,0;.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;1.484,5.4468,0;1.984,4.5808,0;2.167,5.2638,0;-6.6762,9.4468,0;-7.1762,8.5808,0;1.368,2.5138,0;.368,2.5138,0;-1.1141,5.0808,0;-.6141,5.9468,0;.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;-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 CHEMBL110999_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110999_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110999_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110999_p0_t0.sdf

Formula	C₂₃H₃₀N₂O₄S
MW	430.56
InChIKey	AEQYZGAQFDSQIR-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	15
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	3.14
logP	3.8478
PSA	103.29
MR	121.448
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.34986
PM7_Total_Energy_ev	-4958.49917
PM7_Electronic_Energy_ev	-44265.69335
PM7_Dipole_Debye	6.27724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.625
PM7_LUMO_Energy_ev	-1.098
PM7_COSMO_Area_square_ang	428
PM7_COSMO_Volue_cubic_ang	545.02
PM7_Electron_Affinity_ev	1.098
PM7_Ionization_Energy_ev	8.625
PM7_Energy_Gap_ev	7.527
PM7_Global_Hardness_ev	3.7635
PM7_Global_Softness_ev	0.26571011026969577
PM7_Chemical_Potential_ev	-4.8615
PM7_Electronigativity_ev	4.8615
PM7_Back_Donation_Energy_ev	-0.940875
PM7_Electrophilicity_ev	3.1399205858907933
OPENEYE_Name	7-[2-[methyl-[3-[2-(2-phenylethoxy)ethoxy]propyl]amino]ethyl]-1,3-benzothiazole-2,4-diol
SMILES	c1ccc(cc1)CCOCCOCCCN(C)CCc2ccc(c3c2sc(n3)O)O
Canonical_SMILES	CN(CCc1ccc(c2c1sc(n2)O)O)CCCOCCOCCc1ccccc1
InChI	1/C23H30N2O4S/c1-25(13-10-19-8-9-20(26)21-22(19)30-23(27)24-21)12-5-14-28-16-17-29-15-11-18-6-3-2-4-7-18/h2-4,6-9,26H,5,10-17H2,1H3,(H,24,27)/f/h27H
InChI_3D	1S/C23H30N2O4S/c1-25(13-10-19-8-9-20(26)21-22(19)30-23(27)24-21)12-5-14-28-16-17-29-15-11-18-6-3-2-4-7-18/h2-4,6-9,26H,5,10-17H2,1H3,(H,24,27)
AuxInfo	1/1/N:14,1,2,3,17,4,5,6,7,16,15,19,18,21,20,23,22,8,9,11,10,12,13,24,25,26,27,29,28,30/E:(3,4)(6,7)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;;s8;s9;;s16;s17;s15;s17;;s22;s10d13;s14s18s19;s11;s13;s20s22;s21s23;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;s26;s27;/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;1.734,5.0138,0;-6.9262,9.0138,0;.868,2.5138,0;-.8641,5.5138,0;.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;1.484,5.4468,0;1.984,4.5808,0;2.167,5.2638,0;-6.6762,9.4468,0;-7.1762,8.5808,0;1.368,2.5138,0;.368,2.5138,0;-1.1141,5.0808,0;-.6141,5.9468,0;.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;-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	CHEMBL110999_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110999_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110999_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110999_p0_t0.sdf