CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177690_p0 (93950)

Formula C₃₂H₄₃ClN₂O₂S

MW 555.22

InChIKey QRUAPADZILXULG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 15

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 8.27

logP 7.8037

PSA 58.08

MR 169.472

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.49086

PM7_Total_Energy_ev -5918.11267

PM7_Electronic_Energy_ev -64816.82855

PM7_Dipole_Debye 3.65729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.348

PM7_LUMO_Energy_ev -0.624

PM7_COSMO_Area_square_ang 518.96

PM7_COSMO_Volue_cubic_ang 728.62

PM7_Electron_Affinity_ev 0.624

PM7_Ionization_Energy_ev 8.348

PM7_Energy_Gap_ev 7.724

PM7_Global_Hardness_ev 3.862

PM7_Global_Softness_ev 0.2589331952356292

PM7_Chemical_Potential_ev -4.486

PM7_Electronigativity_ev 4.486

PM7_Back_Donation_Energy_ev -0.9655

PM7_Electrophilicity_ev 2.605411185914034

OPENEYE_Name 2-[4-[(3~{Z})-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl decanoate

SMILES c1ccc2c(c1)C(=CCCN3CCN(CC3)CCOC(=O)CCCCCCCCC)c4cc(ccc4S2)Cl

Canonical_SMILES CCCCCCCCCC(=O)OCCN1CCN(CC1)CC/C=C/1c2ccccc2Sc2c1cc(Cl)cc2

InChI 1/C32H43ClN2O2S/c1-2-3-4-5-6-7-8-15-32(36)37-24-23-35-21-19-34(20-22-35)18-11-13-27-28-12-9-10-14-30(28)38-31-17-16-26(33)25-29(27)31/h9-10,12-14,16-17,25H,2-8,11,15,18-24H2,1H3

InChI_3D 1S/C32H43ClN2O2S/c1-2-3-4-5-6-7-8-15-32(36)37-24-23-35-21-19-34(20-22-35)18-11-13-27-28-12-9-10-14-30(28)38-31-17-16-26(33)25-29(27)31/h9-10,12-14,16-17,25H,2-8,11,15,18-24H2,1H3/b27-13-

AuxInfo 1/0/N:20,23,25,27,29,28,26,24,1,2,21,3,14,4,22,6,5,30,16,17,18,19,31,32,7,12,13,8,9,10,11,15,38,33,34,35,36,37/E:(19,20)(21,22)/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s8s9;w13;;;;s16;s17;;s14;s15;s20;s22;s23;s24;s25;s26;s27s28;s21;;s31;s16s17s30;s18s19s31;d15;s15s32;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;/rC:-2.3822,-2.3686,0;-3.2545,-2.8691,0;-1.5097,-2.8686,0;-3.2542,-3.8696,0;-1.5281,-6.8848,0;-.6583,-7.3929,0;.2203,-5.8807,0;-1.5183,-3.8742,0;-.6516,-5.3803,0;-2.39,-4.3758,0;-1.5258,-5.8823,0;.2158,-6.8908,0;-.6481,-4.3726,0;.8674,-3.4976,0;.0014,5.0126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-7.7929,.5126,0;.8674,-2.4976,0;-.8647,4.5126,0;-6.9268,1.0126,0;-1.7307,4.0126,0;-6.0608,1.5126,0;-2.5967,3.5126,0;-5.1948,2.0126,0;-3.4627,3.0126,0;-4.3288,2.5126,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,6.0126,0;.8674,4.5126,0;-2.3914,-5.3758,0;1.0802,-7.3937,0;-2.3823,-1.8686,0;-3.6872,-2.6186,0;-1.0761,-2.6198,0;-3.6879,-4.1183,0;-1.962,-7.1332,0;-.6602,-7.8929,0;.6536,-5.6311,0;1.3004,-3.7476,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-8.0429,.9456,0;-7.5429,.0796,0;-8.2259,.2626,0;.3674,-2.4976,0;1.3674,-2.4976,0;-1.1147,4.9456,0;-.6147,4.0796,0;-6.6768,.5796,0;-7.1768,1.4456,0;-1.9807,4.4456,0;-1.4807,3.5796,0;-5.8108,1.0796,0;-6.3108,1.9456,0;-2.8467,3.9456,0;-2.3467,3.0796,0;-4.9448,1.5796,0;-5.4448,2.4456,0;-3.7127,3.4456,0;-3.2127,2.5796,0;-4.0788,2.0796,0;-4.5788,2.9456,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;

Duplicates ChEBI177690_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177690_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177690_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177690_p0.sdf

Formula	C₃₂H₄₃ClN₂O₂S
MW	555.22
InChIKey	QRUAPADZILXULG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	15
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	8.27
logP	7.8037
PSA	58.08
MR	169.472
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.49086
PM7_Total_Energy_ev	-5918.11267
PM7_Electronic_Energy_ev	-64816.82855
PM7_Dipole_Debye	3.65729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.348
PM7_LUMO_Energy_ev	-0.624
PM7_COSMO_Area_square_ang	518.96
PM7_COSMO_Volue_cubic_ang	728.62
PM7_Electron_Affinity_ev	0.624
PM7_Ionization_Energy_ev	8.348
PM7_Energy_Gap_ev	7.724
PM7_Global_Hardness_ev	3.862
PM7_Global_Softness_ev	0.2589331952356292
PM7_Chemical_Potential_ev	-4.486
PM7_Electronigativity_ev	4.486
PM7_Back_Donation_Energy_ev	-0.9655
PM7_Electrophilicity_ev	2.605411185914034
OPENEYE_Name	2-[4-[(3~{Z})-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl decanoate
SMILES	c1ccc2c(c1)C(=CCCN3CCN(CC3)CCOC(=O)CCCCCCCCC)c4cc(ccc4S2)Cl
Canonical_SMILES	CCCCCCCCCC(=O)OCCN1CCN(CC1)CC/C=C/1c2ccccc2Sc2c1cc(Cl)cc2
InChI	1/C32H43ClN2O2S/c1-2-3-4-5-6-7-8-15-32(36)37-24-23-35-21-19-34(20-22-35)18-11-13-27-28-12-9-10-14-30(28)38-31-17-16-26(33)25-29(27)31/h9-10,12-14,16-17,25H,2-8,11,15,18-24H2,1H3
InChI_3D	1S/C32H43ClN2O2S/c1-2-3-4-5-6-7-8-15-32(36)37-24-23-35-21-19-34(20-22-35)18-11-13-27-28-12-9-10-14-30(28)38-31-17-16-26(33)25-29(27)31/h9-10,12-14,16-17,25H,2-8,11,15,18-24H2,1H3/b27-13-
AuxInfo	1/0/N:20,23,25,27,29,28,26,24,1,2,21,3,14,4,22,6,5,30,16,17,18,19,31,32,7,12,13,8,9,10,11,15,38,33,34,35,36,37/E:(19,20)(21,22)/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s8s9;w13;;;;s16;s17;;s14;s15;s20;s22;s23;s24;s25;s26;s27s28;s21;;s31;s16s17s30;s18s19s31;d15;s15s32;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;/rC:-2.3822,-2.3686,0;-3.2545,-2.8691,0;-1.5097,-2.8686,0;-3.2542,-3.8696,0;-1.5281,-6.8848,0;-.6583,-7.3929,0;.2203,-5.8807,0;-1.5183,-3.8742,0;-.6516,-5.3803,0;-2.39,-4.3758,0;-1.5258,-5.8823,0;.2158,-6.8908,0;-.6481,-4.3726,0;.8674,-3.4976,0;.0014,5.0126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-7.7929,.5126,0;.8674,-2.4976,0;-.8647,4.5126,0;-6.9268,1.0126,0;-1.7307,4.0126,0;-6.0608,1.5126,0;-2.5967,3.5126,0;-5.1948,2.0126,0;-3.4627,3.0126,0;-4.3288,2.5126,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,6.0126,0;.8674,4.5126,0;-2.3914,-5.3758,0;1.0802,-7.3937,0;-2.3823,-1.8686,0;-3.6872,-2.6186,0;-1.0761,-2.6198,0;-3.6879,-4.1183,0;-1.962,-7.1332,0;-.6602,-7.8929,0;.6536,-5.6311,0;1.3004,-3.7476,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-8.0429,.9456,0;-7.5429,.0796,0;-8.2259,.2626,0;.3674,-2.4976,0;1.3674,-2.4976,0;-1.1147,4.9456,0;-.6147,4.0796,0;-6.6768,.5796,0;-7.1768,1.4456,0;-1.9807,4.4456,0;-1.4807,3.5796,0;-5.8108,1.0796,0;-6.3108,1.9456,0;-2.8467,3.9456,0;-2.3467,3.0796,0;-4.9448,1.5796,0;-5.4448,2.4456,0;-3.7127,3.4456,0;-3.2127,2.5796,0;-4.0788,2.0796,0;-4.5788,2.9456,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;
Duplicates	ChEBI177690_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177690_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177690_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177690_p0.sdf