CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177690_p7 (93951)

Formula C₃₂H₄₄ClN₂O₂S

MW 556.22

InChIKey QRUAPADZILXULG-XMVUCQFTNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 82

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 15

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 8.27

logP 8.0179

PSA 59.28

MR 170.435

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.0866

PM7_Total_Energy_ev -5925.59612

PM7_Electronic_Energy_ev -67267.50289

PM7_Dipole_Debye 17.72232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.201

PM7_LUMO_Energy_ev -3.385

PM7_COSMO_Area_square_ang 491.84

PM7_COSMO_Volue_cubic_ang 734.84

PM7_Electron_Affinity_ev 3.385

PM7_Ionization_Energy_ev 10.201

PM7_Energy_Gap_ev 6.816

PM7_Global_Hardness_ev 3.408

PM7_Global_Softness_ev 0.2934272300469484

PM7_Chemical_Potential_ev -6.793

PM7_Electronigativity_ev 6.793

PM7_Back_Donation_Energy_ev -0.852

PM7_Electrophilicity_ev 6.770077611502347

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

SMILES c1ccc2c(c1)C(=CCCN3CC[NH+](CC3)CCOC(=O)CCCCCCCCC)c4cc(ccc4S2)Cl

Canonical_SMILES CCCCCCCCCC(=O)OCC[N@@H+]1CCN(CC1)CC/C=C1/c2ccccc2Sc2c1cc(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/p+1/fC32H44ClN2O2S/h35H/q+1

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/p+1/b27-13-

AuxInfo 1/1/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)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/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;-2.5331,4.2051,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-8.3314,11.0883,0;.8674,-2.4976,0;-3.1773,4.9699,0;-7.6871,10.3235,0;-3.8216,5.7347,0;-7.0429,9.5587,0;-4.4658,6.4995,0;-6.3986,8.7939,0;-5.1101,7.2643,0;-5.7544,8.0291,0;.8674,-1.4976,0;-.2601,2.851,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-2.8733,3.2647,0;-1.5486,4.3806,0;-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;-8.7138,10.7662,0;-7.949,11.4104,0;-8.6535,11.4707,0;.3674,-2.4976,0;1.3674,-2.4976,0;-3.5597,4.6477,0;-2.7949,5.292,0;-7.3047,10.6456,0;-8.0696,10.0014,0;-4.204,5.4126,0;-3.4392,6.0568,0;-6.6605,9.8808,0;-7.4253,9.2366,0;-4.8482,6.1774,0;-4.0834,6.8216,0;-6.0162,9.116,0;-6.781,8.4718,0;-5.4925,6.9422,0;-4.7277,7.5864,0;-5.372,8.3512,0;-6.1368,7.707,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-.5219,3.9379,0;1.1895,1.895,0;

Duplicates ChEBI177690_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177690_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177690_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177690_p7.sdf

Formula	C₃₂H₄₄ClN₂O₂S
MW	556.22
InChIKey	QRUAPADZILXULG-XMVUCQFTNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	82
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	15
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	8.27
logP	8.0179
PSA	59.28
MR	170.435
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.0866
PM7_Total_Energy_ev	-5925.59612
PM7_Electronic_Energy_ev	-67267.50289
PM7_Dipole_Debye	17.72232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.201
PM7_LUMO_Energy_ev	-3.385
PM7_COSMO_Area_square_ang	491.84
PM7_COSMO_Volue_cubic_ang	734.84
PM7_Electron_Affinity_ev	3.385
PM7_Ionization_Energy_ev	10.201
PM7_Energy_Gap_ev	6.816
PM7_Global_Hardness_ev	3.408
PM7_Global_Softness_ev	0.2934272300469484
PM7_Chemical_Potential_ev	-6.793
PM7_Electronigativity_ev	6.793
PM7_Back_Donation_Energy_ev	-0.852
PM7_Electrophilicity_ev	6.770077611502347
OPENEYE_Name	2-[4-[(3~{Z})-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-ium-1-yl]ethyl decanoate
SMILES	c1ccc2c(c1)C(=CCCN3CC[NH+](CC3)CCOC(=O)CCCCCCCCC)c4cc(ccc4S2)Cl
Canonical_SMILES	CCCCCCCCCC(=O)OCC[N@@H+]1CCN(CC1)CC/C=C1/c2ccccc2Sc2c1cc(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/p+1/fC32H44ClN2O2S/h35H/q+1
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/p+1/b27-13-
AuxInfo	1/1/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)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/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;-2.5331,4.2051,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-8.3314,11.0883,0;.8674,-2.4976,0;-3.1773,4.9699,0;-7.6871,10.3235,0;-3.8216,5.7347,0;-7.0429,9.5587,0;-4.4658,6.4995,0;-6.3986,8.7939,0;-5.1101,7.2643,0;-5.7544,8.0291,0;.8674,-1.4976,0;-.2601,2.851,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-2.8733,3.2647,0;-1.5486,4.3806,0;-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;-8.7138,10.7662,0;-7.949,11.4104,0;-8.6535,11.4707,0;.3674,-2.4976,0;1.3674,-2.4976,0;-3.5597,4.6477,0;-2.7949,5.292,0;-7.3047,10.6456,0;-8.0696,10.0014,0;-4.204,5.4126,0;-3.4392,6.0568,0;-6.6605,9.8808,0;-7.4253,9.2366,0;-4.8482,6.1774,0;-4.0834,6.8216,0;-6.0162,9.116,0;-6.781,8.4718,0;-5.4925,6.9422,0;-4.7277,7.5864,0;-5.372,8.3512,0;-6.1368,7.707,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-.5219,3.9379,0;1.1895,1.895,0;
Duplicates	ChEBI177690_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177690_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177690_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177690_p7.sdf