CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107624_s0_p7_t0 (8146)

Formula C₃₂H₃₅ClN₃O₂S

MW 561.16

InChIKey MYRJOJANKGSZPA-GWCBFXAJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 79

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.05

logP 6.5351

PSA 79.15

MR 170.428

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.15463

PM7_Total_Energy_ev -5990.18918

PM7_Electronic_Energy_ev -63464.66249

PM7_Dipole_Debye 10.70795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.805

PM7_LUMO_Energy_ev -3.434

PM7_COSMO_Area_square_ang 512.38

PM7_COSMO_Volue_cubic_ang 684.08

PM7_Electron_Affinity_ev 3.434

PM7_Ionization_Energy_ev 10.805

PM7_Energy_Gap_ev 7.371

PM7_Global_Hardness_ev 3.6855

PM7_Global_Softness_ev 0.271333604666938

PM7_Chemical_Potential_ev -7.1195

PM7_Electronigativity_ev 7.1195

PM7_Back_Donation_Energy_ev -0.921375

PM7_Electrophilicity_ev 6.876581230497897

OPENEYE_Name (5~{R})-5-benzyl-3-[(2~{R})-2-(3-chlorophenyl)-4-spiro[2~{H}-benzothiophene-3,4'-piperidin-1-ium]-1'-yl-butyl]imidazolidine-2,4-dione

SMILES c1ccc(cc1)CC2C(=O)N(C(=O)N2)CC(c3cccc(c3)Cl)CC[NH+]4CCC5(c6ccccc6SC5)CC4

Canonical_SMILES Clc1cccc(c1)[C@H](CN1C(=O)N[C@@H](C1=O)Cc1ccccc1)CC[N@@H+]1CC[C@@]2(CC1)CSc1c2cccc1

InChI 1/C32H34ClN3O2S/c33-26-10-6-9-24(20-26)25(21-36-30(37)28(34-31(36)38)19-23-7-2-1-3-8-23)13-16-35-17-14-32(15-18-35)22-39-29-12-5-4-11-27(29)32/h1-12,20,25,28H,13-19,21-22H2,(H,34,38)/p+1/fC32H35ClN3O2S/h34-35H/q+1

InChI_3D 1S/C32H34ClN3O2S/c33-26-10-6-9-24(20-26)25(21-36-30(37)28(34-31(36)38)19-23-7-2-1-3-8-23)13-16-35-17-14-32(15-18-35)22-39-29-12-5-4-11-27(29)32/h1-12,20,25,28H,13-19,21-22H2,(H,34,38)/p+1/t25-,28+/m0/s1

AuxInfo 1/1/N:1,3,4,2,5,6,8,9,10,12,7,11,29,21,22,30,23,24,28,13,31,25,15,16,32,18,14,26,17,19,20,27,39,33,35,34,36,37,38/E:(2,3)(7,8)(14,15)(17,18)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;d6;s5;s6;;d7;d8s9;s10d13;d11s14;d12s13;;;;;s21;s22;;s19;s14s21s22s25;s15s26;;s29;;s16s29s31;s20s26;s19s20s31;s23s24s30;d19;d20;s17s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s35;/rC:-4.6566,-.9816,0;1.7043,-7.5967,0;-4.5543,.0132,0;-3.8496,-1.5723,0;1.9451,-8.5673,0;4.2973,.9928,0;2.4245,-6.9029,0;-3.6357,.4215,0;-2.931,-1.164,0;3.4901,.4024,0;2.9061,-8.844,0;5.2157,.5843,0;4.5105,-1.0009,0;3.3854,-7.1796,0;-2.8195,-.165,0;3.5921,-.5924,0;3.6262,-8.1502,0;5.327,-.4147,0;;1.3131,.9519,0;5.1333,-6.2133,0;3.4057,-6.0905,0;5.2042,-5.2158,0;3.4765,-5.0931,0;4.9994,-7.2943,0;-.3065,.9519,0;4.2341,-6.6507,0;-1.9057,.2411,0;2.762,-2.4291,0;3.3488,-3.2388,0;1.5883,-.8097,0;2.1751,-1.6194,0;.5007,1.5426,0;1.0014,0,0;4.3758,-4.6557,0;-.5889,-.8082,0;2.2646,1.2597,0;4.6237,-8.2211,0;6.2406,-.8211,0;-5.1135,-1.1847,0;1.2238,-7.4584,0;-4.959,.3067,0;-3.9029,-2.0694,0;1.5851,-8.9142,0;4.2441,1.49,0;2.304,-6.4176,0;-3.5846,.9188,0;-2.5276,-1.4593,0;3.0333,.6057,0;3.0265,-9.3293,0;5.6192,.8795,0;4.5614,-1.4983,0;5.6307,-6.1616,0;5.2706,-6.6941,0;3.2018,-6.5471,0;2.9206,-5.969,0;5.4081,-4.7593,0;5.6893,-5.3374,0;2.9792,-5.1447,0;3.3393,-4.6123,0;5.2794,-6.8801,0;5.4406,-7.5296,0;-.5571,1.3846,0;-2.1087,.698,0;-1.7026,-.2158,0;2.3571,-2.7225,0;3.1668,-2.1356,0;3.7537,-2.9453,0;2.944,-3.5322,0;1.1834,-1.1031,0;1.9931,-.5163,0;1.7703,-1.9128,0;.4999,2.0426,0;4.7236,-4.2964,0;

Duplicates CHEMBL107624_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107624_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107624_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107624_s0_p7_t0.sdf

Formula	C₃₂H₃₅ClN₃O₂S
MW	561.16
InChIKey	MYRJOJANKGSZPA-GWCBFXAJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	79
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.05
logP	6.5351
PSA	79.15
MR	170.428
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.15463
PM7_Total_Energy_ev	-5990.18918
PM7_Electronic_Energy_ev	-63464.66249
PM7_Dipole_Debye	10.70795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.805
PM7_LUMO_Energy_ev	-3.434
PM7_COSMO_Area_square_ang	512.38
PM7_COSMO_Volue_cubic_ang	684.08
PM7_Electron_Affinity_ev	3.434
PM7_Ionization_Energy_ev	10.805
PM7_Energy_Gap_ev	7.371
PM7_Global_Hardness_ev	3.6855
PM7_Global_Softness_ev	0.271333604666938
PM7_Chemical_Potential_ev	-7.1195
PM7_Electronigativity_ev	7.1195
PM7_Back_Donation_Energy_ev	-0.921375
PM7_Electrophilicity_ev	6.876581230497897
OPENEYE_Name	(5~{R})-5-benzyl-3-[(2~{R})-2-(3-chlorophenyl)-4-spiro[2~{H}-benzothiophene-3,4'-piperidin-1-ium]-1'-yl-butyl]imidazolidine-2,4-dione
SMILES	c1ccc(cc1)CC2C(=O)N(C(=O)N2)CC(c3cccc(c3)Cl)CC[NH+]4CCC5(c6ccccc6SC5)CC4
Canonical_SMILES	Clc1cccc(c1)[C@H](CN1C(=O)N[C@@H](C1=O)Cc1ccccc1)CC[N@@H+]1CC[C@@]2(CC1)CSc1c2cccc1
InChI	1/C32H34ClN3O2S/c33-26-10-6-9-24(20-26)25(21-36-30(37)28(34-31(36)38)19-23-7-2-1-3-8-23)13-16-35-17-14-32(15-18-35)22-39-29-12-5-4-11-27(29)32/h1-12,20,25,28H,13-19,21-22H2,(H,34,38)/p+1/fC32H35ClN3O2S/h34-35H/q+1
InChI_3D	1S/C32H34ClN3O2S/c33-26-10-6-9-24(20-26)25(21-36-30(37)28(34-31(36)38)19-23-7-2-1-3-8-23)13-16-35-17-14-32(15-18-35)22-39-29-12-5-4-11-27(29)32/h1-12,20,25,28H,13-19,21-22H2,(H,34,38)/p+1/t25-,28+/m0/s1
AuxInfo	1/1/N:1,3,4,2,5,6,8,9,10,12,7,11,29,21,22,30,23,24,28,13,31,25,15,16,32,18,14,26,17,19,20,27,39,33,35,34,36,37,38/E:(2,3)(7,8)(14,15)(17,18)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;d6;s5;s6;;d7;d8s9;s10d13;d11s14;d12s13;;;;;s21;s22;;s19;s14s21s22s25;s15s26;;s29;;s16s29s31;s20s26;s19s20s31;s23s24s30;d19;d20;s17s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s35;/rC:-4.6566,-.9816,0;1.7043,-7.5967,0;-4.5543,.0132,0;-3.8496,-1.5723,0;1.9451,-8.5673,0;4.2973,.9928,0;2.4245,-6.9029,0;-3.6357,.4215,0;-2.931,-1.164,0;3.4901,.4024,0;2.9061,-8.844,0;5.2157,.5843,0;4.5105,-1.0009,0;3.3854,-7.1796,0;-2.8195,-.165,0;3.5921,-.5924,0;3.6262,-8.1502,0;5.327,-.4147,0;;1.3131,.9519,0;5.1333,-6.2133,0;3.4057,-6.0905,0;5.2042,-5.2158,0;3.4765,-5.0931,0;4.9994,-7.2943,0;-.3065,.9519,0;4.2341,-6.6507,0;-1.9057,.2411,0;2.762,-2.4291,0;3.3488,-3.2388,0;1.5883,-.8097,0;2.1751,-1.6194,0;.5007,1.5426,0;1.0014,0,0;4.3758,-4.6557,0;-.5889,-.8082,0;2.2646,1.2597,0;4.6237,-8.2211,0;6.2406,-.8211,0;-5.1135,-1.1847,0;1.2238,-7.4584,0;-4.959,.3067,0;-3.9029,-2.0694,0;1.5851,-8.9142,0;4.2441,1.49,0;2.304,-6.4176,0;-3.5846,.9188,0;-2.5276,-1.4593,0;3.0333,.6057,0;3.0265,-9.3293,0;5.6192,.8795,0;4.5614,-1.4983,0;5.6307,-6.1616,0;5.2706,-6.6941,0;3.2018,-6.5471,0;2.9206,-5.969,0;5.4081,-4.7593,0;5.6893,-5.3374,0;2.9792,-5.1447,0;3.3393,-4.6123,0;5.2794,-6.8801,0;5.4406,-7.5296,0;-.5571,1.3846,0;-2.1087,.698,0;-1.7026,-.2158,0;2.3571,-2.7225,0;3.1668,-2.1356,0;3.7537,-2.9453,0;2.944,-3.5322,0;1.1834,-1.1031,0;1.9931,-.5163,0;1.7703,-1.9128,0;.4999,2.0426,0;4.7236,-4.2964,0;
Duplicates	CHEMBL107624_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107624_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107624_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107624_s0_p7_t0.sdf