CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106428_m2 (6775)

Formula C₃₁H₂₆ClN₂S₂

MW 526.13

InChIKey HGCHIPXGBFYAJU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 10.67

logP 9.244

PSA 66.34

MR 162.654

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 276.61247

PM7_Total_Energy_ev -5143.6787

PM7_Electronic_Energy_ev -46481.03999

PM7_Dipole_Debye 12.06538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.81

PM7_LUMO_Energy_ev -4.723

PM7_COSMO_Area_square_ang 514.39

PM7_COSMO_Volue_cubic_ang 618.26

PM7_Electron_Affinity_ev 4.723

PM7_Ionization_Energy_ev 9.81

PM7_Energy_Gap_ev 5.087

PM7_Global_Hardness_ev 2.5435

PM7_Global_Softness_ev 0.39315903282877923

PM7_Chemical_Potential_ev -7.2665

PM7_Electronigativity_ev 7.2665

PM7_Back_Donation_Energy_ev -0.635875

PM7_Electrophilicity_ev 10.379795999606841

OPENEYE_Name (2~{Z})-2-[(2~{Z},4~{E})-3-chloro-5-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)penta-2,4-dienylidene]-1-ethyl-benzo[e][1,3]benzothiazole

SMILES c1ccc2c(c1)ccc3c2[n+](c(s3)C=CC(=CC=C4N(c5c6ccccc6ccc5S4)CC)Cl)CC

Canonical_SMILES CCn1c(/C=C/C(=C/C=c/2sc3c(n2CC)c2ccccc2cc3)/Cl)sc2c1c1ccccc1cc2

InChI 1/C31H26ClN2S2/c1-3-33-28(35-26-17-13-21-9-5-7-11-24(21)30(26)33)19-15-23(32)16-20-29-34(4-2)31-25-12-8-6-10-22(25)14-18-27(31)36-29/h5-20H,3-4H2,1-2H3/q+1

InChI_3D 1S/C31H26ClN2S2/c1-3-33-28(35-26-17-13-21-9-5-7-11-24(21)30(26)33)19-15-23(32)16-20-29-34(4-2)31-25-12-8-6-10-22(25)14-18-27(31)36-29/h5-20H,3-4H2,1-2H3/b19-15+,23-16-,29-20-

AuxInfo 1/0/N:28,29,30,31,1,2,3,4,5,6,7,8,9,10,25,26,11,12,23,24,13,14,27,15,16,19,20,21,22,17,18,36,32,33,34,35/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)(26,27)(28,29)(30,31)(33,34)(35,36)/CRV:33+1/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NSSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d9;d10;d5s9;d6s10;d7s13;d8s14;s15;s16;s11d17;s12d18;;;s21;w22;w23;s24;s25w26;;;s28;s29;s17d21s30;s18s22s31;s19s21;s20s22;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s24;s25;s26;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;/rC:;-1.4694,9.5591,0;0,1.0056,0;-1.4758,8.5536,0;.8679,-.4978,0;-.5983,10.0514,0;.8679,1.5134,0;-.6112,8.0402,0;2.6038,-.4989,0;1.1376,10.0413,0;3.4748,.0022,0;2.0053,9.5347,0;1.7371,0,0;.2677,9.548,0;1.7358,1.0056,0;.26,8.5424,0;2.6012,1.5124,0;1.1221,8.0301,0;3.4726,1.0054,0;1.9967,8.5315,0;3.817,2.5999,0;2.3309,6.9348,0;4.3198,3.4643,0;2.8281,6.0672,0;3.8226,4.3319,0;3.8281,6.064,0;4.3253,5.1964,0;1.4805,3.9881,0;-.0145,5.5616,0;2.1472,3.2429,0;.657,6.3026,0;2.814,2.4976,0;1.3286,7.0435,0;4.224,1.6775,0;2.7438,7.8546,0;5.3253,5.1932,0;-.4327,-.2506,0;-1.9004,9.8125,0;-.4337,1.2543,0;-1.9111,8.3076,0;.8677,-.9978,0;-.5952,10.5513,0;.8679,2.0134,0;-.6144,7.5402,0;2.6037,-.9989,0;1.1407,10.5413,0;3.9079,-.2477,0;2.44,9.7817,0;4.8198,3.4627,0;2.5767,5.635,0;3.3226,4.3335,0;4.0795,6.4962,0;1.8531,4.3215,0;1.1078,3.6548,0;1.1471,4.3608,0;-.385,5.8973,0;.356,5.2258,0;-.3503,5.1911,0;2.5199,3.5763,0;1.7746,2.9095,0;1.0275,5.9668,0;.2865,6.6383,0;

Duplicates CHEMBL106428_m2;CHEMBL1179961

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106428_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106428_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106428_m2.sdf

Formula	C₃₁H₂₆ClN₂S₂
MW	526.13
InChIKey	HGCHIPXGBFYAJU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	10.67
logP	9.244
PSA	66.34
MR	162.654
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	276.61247
PM7_Total_Energy_ev	-5143.6787
PM7_Electronic_Energy_ev	-46481.03999
PM7_Dipole_Debye	12.06538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.81
PM7_LUMO_Energy_ev	-4.723
PM7_COSMO_Area_square_ang	514.39
PM7_COSMO_Volue_cubic_ang	618.26
PM7_Electron_Affinity_ev	4.723
PM7_Ionization_Energy_ev	9.81
PM7_Energy_Gap_ev	5.087
PM7_Global_Hardness_ev	2.5435
PM7_Global_Softness_ev	0.39315903282877923
PM7_Chemical_Potential_ev	-7.2665
PM7_Electronigativity_ev	7.2665
PM7_Back_Donation_Energy_ev	-0.635875
PM7_Electrophilicity_ev	10.379795999606841
OPENEYE_Name	(2~{Z})-2-[(2~{Z},4~{E})-3-chloro-5-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)penta-2,4-dienylidene]-1-ethyl-benzo[e][1,3]benzothiazole
SMILES	c1ccc2c(c1)ccc3c2[n+](c(s3)C=CC(=CC=C4N(c5c6ccccc6ccc5S4)CC)Cl)CC
Canonical_SMILES	CCn1c(/C=C/C(=C/C=c/2sc3c(n2CC)c2ccccc2cc3)/Cl)sc2c1c1ccccc1cc2
InChI	1/C31H26ClN2S2/c1-3-33-28(35-26-17-13-21-9-5-7-11-24(21)30(26)33)19-15-23(32)16-20-29-34(4-2)31-25-12-8-6-10-22(25)14-18-27(31)36-29/h5-20H,3-4H2,1-2H3/q+1
InChI_3D	1S/C31H26ClN2S2/c1-3-33-28(35-26-17-13-21-9-5-7-11-24(21)30(26)33)19-15-23(32)16-20-29-34(4-2)31-25-12-8-6-10-22(25)14-18-27(31)36-29/h5-20H,3-4H2,1-2H3/b19-15+,23-16-,29-20-
AuxInfo	1/0/N:28,29,30,31,1,2,3,4,5,6,7,8,9,10,25,26,11,12,23,24,13,14,27,15,16,19,20,21,22,17,18,36,32,33,34,35/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)(26,27)(28,29)(30,31)(33,34)(35,36)/CRV:33+1/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NSSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d9;d10;d5s9;d6s10;d7s13;d8s14;s15;s16;s11d17;s12d18;;;s21;w22;w23;s24;s25w26;;;s28;s29;s17d21s30;s18s22s31;s19s21;s20s22;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s24;s25;s26;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;/rC:;-1.4694,9.5591,0;0,1.0056,0;-1.4758,8.5536,0;.8679,-.4978,0;-.5983,10.0514,0;.8679,1.5134,0;-.6112,8.0402,0;2.6038,-.4989,0;1.1376,10.0413,0;3.4748,.0022,0;2.0053,9.5347,0;1.7371,0,0;.2677,9.548,0;1.7358,1.0056,0;.26,8.5424,0;2.6012,1.5124,0;1.1221,8.0301,0;3.4726,1.0054,0;1.9967,8.5315,0;3.817,2.5999,0;2.3309,6.9348,0;4.3198,3.4643,0;2.8281,6.0672,0;3.8226,4.3319,0;3.8281,6.064,0;4.3253,5.1964,0;1.4805,3.9881,0;-.0145,5.5616,0;2.1472,3.2429,0;.657,6.3026,0;2.814,2.4976,0;1.3286,7.0435,0;4.224,1.6775,0;2.7438,7.8546,0;5.3253,5.1932,0;-.4327,-.2506,0;-1.9004,9.8125,0;-.4337,1.2543,0;-1.9111,8.3076,0;.8677,-.9978,0;-.5952,10.5513,0;.8679,2.0134,0;-.6144,7.5402,0;2.6037,-.9989,0;1.1407,10.5413,0;3.9079,-.2477,0;2.44,9.7817,0;4.8198,3.4627,0;2.5767,5.635,0;3.3226,4.3335,0;4.0795,6.4962,0;1.8531,4.3215,0;1.1078,3.6548,0;1.1471,4.3608,0;-.385,5.8973,0;.356,5.2258,0;-.3503,5.1911,0;2.5199,3.5763,0;1.7746,2.9095,0;1.0275,5.9668,0;.2865,6.6383,0;
Duplicates	CHEMBL106428_m2;CHEMBL1179961
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106428_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106428_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106428_m2.sdf