CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104627_s0_p7_t0 (4810)

Formula C₃₃H₃₅ClN₃O₂S

MW 573.17

InChIKey ZQSHCPMJOSCQPP-GZNUJROZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 9

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 6.91

logP 7.4899

PSA 82.09

MR 176.321

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.50741

PM7_Total_Energy_ev -6112.67206

PM7_Electronic_Energy_ev -64368.2608

PM7_Dipole_Debye 17.06323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.923

PM7_LUMO_Energy_ev -3.412

PM7_COSMO_Area_square_ang 526.64

PM7_COSMO_Volue_cubic_ang 691.09

PM7_Electron_Affinity_ev 3.412

PM7_Ionization_Energy_ev 9.923

PM7_Energy_Gap_ev 6.511

PM7_Global_Hardness_ev 3.2555

PM7_Global_Softness_ev 0.3071724773460298

PM7_Chemical_Potential_ev -6.6675

PM7_Electronigativity_ev 6.6675

PM7_Back_Donation_Energy_ev -0.813875

PM7_Electrophilicity_ev 6.827761672554139

OPENEYE_Name (5~{R})-5-(benzothiophen-3-ylmethyl)-3-[(2~{R})-2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-ium-1-yl)butyl]imidazolidine-2,4-dione

SMILES c1ccc(cc1)C2CC[NH+](CC2)CCC(c3cccc(c3)Cl)CN4C(=O)C(NC4=O)Cc5csc6c5cccc6

Canonical_SMILES Clc1cccc(c1)[C@H](CN1C(=O)N[C@@H](C1=O)Cc1csc2c1cccc2)CC[N@@H+]1CC[C@H](CC1)c1ccccc1

InChI 1/C33H34ClN3O2S/c34-28-10-6-9-25(19-28)26(15-18-36-16-13-24(14-17-36)23-7-2-1-3-8-23)21-37-32(38)30(35-33(37)39)20-27-22-40-31-12-5-4-11-29(27)31/h1-12,19,22,24,26,30H,13-18,20-21H2,(H,35,39)/p+1/fC33H35ClN3O2S/h35-36H/q+1

InChI_3D 1S/C33H34ClN3O2S/c34-28-10-6-9-25(19-28)26(15-18-36-16-13-24(14-17-36)23-7-2-1-3-8-23)21-37-32(38)30(35-33(37)39)20-27-22-40-31-12-5-4-11-29(27)31/h1-12,19,22,24,26,30H,13-18,20-21H2,(H,35,39)/p+1/t26-,30+/m0/s1

AuxInfo 1/1/N:1,3,4,2,5,6,8,9,10,12,7,11,23,24,30,25,26,31,13,29,32,14,16,27,17,33,18,20,15,28,19,21,22,40,34,36,35,37,38,39/E:(2,3)(7,8)(13,14)(16,17)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;d6;s5;s6;;;d7;d8s9;s10d13;d14s15;d11s15;d12s13;;;;;s23;s24;s16s23s24;s21;s18s28;;s30;;s17s30s32;s22s28;s21s22s32;s25s26s31;d21;d22;s14s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s36;/rC:2.4144,-2.883,0;-7.3365,3.2582,0;1.4298,-3.0585,0;2.76,-1.9446,0;-8.3266,3.081,0;-.4899,7.6382,0;-6.9994,4.2003,0;.7845,-2.2879,0;2.1146,-1.1739,0;-1.2519,6.9906,0;-8.9795,3.8459,0;.4558,7.2977,0;-.132,5.6653,0;-8.4097,6.4041,0;-7.6411,4.9672,0;1.1236,-1.3417,0;-1.0777,6.0058,0;-7.5034,5.9649,0;-8.6323,4.7899,0;.6396,6.3094,0;-4.7034,6.3349,0;-3.4632,7.38,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-5.0785,7.262,0;-6.6216,6.4365,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-3.0604,5.6431,0;-2.4161,4.8783,0;-4.3164,7.9099,0;-3.7047,6.4079,0;0,2.0104,0;-5.2318,5.4859,0;-2.5367,7.7562,0;-9.1073,5.6779,0;1.5805,5.9706,0;2.7354,-3.2663,0;-7.0136,2.8764,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-8.495,2.6102,0;-.5791,8.1302,0;-6.5071,4.2881,0;.2922,-2.3757,0;2.2875,-.7048,0;-1.7223,7.16,0;-9.4717,3.7579,0;.8368,7.6215,0;-.0449,5.1729,0;-8.4978,6.8963,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-5.3599,7.6752,0;-6.8574,6.8774,0;-6.3857,5.9957,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.4428,5.321,0;-2.678,5.9652,0;-2.7985,4.5562,0;-4.3536,8.4085,0;.3221,2.3928,0;

Duplicates CHEMBL104627_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104627_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104627_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104627_s0_p7_t0.sdf

Formula	C₃₃H₃₅ClN₃O₂S
MW	573.17
InChIKey	ZQSHCPMJOSCQPP-GZNUJROZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	9
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	6.91
logP	7.4899
PSA	82.09
MR	176.321
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.50741
PM7_Total_Energy_ev	-6112.67206
PM7_Electronic_Energy_ev	-64368.2608
PM7_Dipole_Debye	17.06323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.923
PM7_LUMO_Energy_ev	-3.412
PM7_COSMO_Area_square_ang	526.64
PM7_COSMO_Volue_cubic_ang	691.09
PM7_Electron_Affinity_ev	3.412
PM7_Ionization_Energy_ev	9.923
PM7_Energy_Gap_ev	6.511
PM7_Global_Hardness_ev	3.2555
PM7_Global_Softness_ev	0.3071724773460298
PM7_Chemical_Potential_ev	-6.6675
PM7_Electronigativity_ev	6.6675
PM7_Back_Donation_Energy_ev	-0.813875
PM7_Electrophilicity_ev	6.827761672554139
OPENEYE_Name	(5~{R})-5-(benzothiophen-3-ylmethyl)-3-[(2~{R})-2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-ium-1-yl)butyl]imidazolidine-2,4-dione
SMILES	c1ccc(cc1)C2CC[NH+](CC2)CCC(c3cccc(c3)Cl)CN4C(=O)C(NC4=O)Cc5csc6c5cccc6
Canonical_SMILES	Clc1cccc(c1)[C@H](CN1C(=O)N[C@@H](C1=O)Cc1csc2c1cccc2)CC[N@@H+]1CC[C@H](CC1)c1ccccc1
InChI	1/C33H34ClN3O2S/c34-28-10-6-9-25(19-28)26(15-18-36-16-13-24(14-17-36)23-7-2-1-3-8-23)21-37-32(38)30(35-33(37)39)20-27-22-40-31-12-5-4-11-29(27)31/h1-12,19,22,24,26,30H,13-18,20-21H2,(H,35,39)/p+1/fC33H35ClN3O2S/h35-36H/q+1
InChI_3D	1S/C33H34ClN3O2S/c34-28-10-6-9-25(19-28)26(15-18-36-16-13-24(14-17-36)23-7-2-1-3-8-23)21-37-32(38)30(35-33(37)39)20-27-22-40-31-12-5-4-11-29(27)31/h1-12,19,22,24,26,30H,13-18,20-21H2,(H,35,39)/p+1/t26-,30+/m0/s1
AuxInfo	1/1/N:1,3,4,2,5,6,8,9,10,12,7,11,23,24,30,25,26,31,13,29,32,14,16,27,17,33,18,20,15,28,19,21,22,40,34,36,35,37,38,39/E:(2,3)(7,8)(13,14)(16,17)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;d6;s5;s6;;;d7;d8s9;s10d13;d14s15;d11s15;d12s13;;;;;s23;s24;s16s23s24;s21;s18s28;;s30;;s17s30s32;s22s28;s21s22s32;s25s26s31;d21;d22;s14s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s36;/rC:2.4144,-2.883,0;-7.3365,3.2582,0;1.4298,-3.0585,0;2.76,-1.9446,0;-8.3266,3.081,0;-.4899,7.6382,0;-6.9994,4.2003,0;.7845,-2.2879,0;2.1146,-1.1739,0;-1.2519,6.9906,0;-8.9795,3.8459,0;.4558,7.2977,0;-.132,5.6653,0;-8.4097,6.4041,0;-7.6411,4.9672,0;1.1236,-1.3417,0;-1.0777,6.0058,0;-7.5034,5.9649,0;-8.6323,4.7899,0;.6396,6.3094,0;-4.7034,6.3349,0;-3.4632,7.38,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-5.0785,7.262,0;-6.6216,6.4365,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-3.0604,5.6431,0;-2.4161,4.8783,0;-4.3164,7.9099,0;-3.7047,6.4079,0;0,2.0104,0;-5.2318,5.4859,0;-2.5367,7.7562,0;-9.1073,5.6779,0;1.5805,5.9706,0;2.7354,-3.2663,0;-7.0136,2.8764,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-8.495,2.6102,0;-.5791,8.1302,0;-6.5071,4.2881,0;.2922,-2.3757,0;2.2875,-.7048,0;-1.7223,7.16,0;-9.4717,3.7579,0;.8368,7.6215,0;-.0449,5.1729,0;-8.4978,6.8963,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-5.3599,7.6752,0;-6.8574,6.8774,0;-6.3857,5.9957,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.4428,5.321,0;-2.678,5.9652,0;-2.7985,4.5562,0;-4.3536,8.4085,0;.3221,2.3928,0;
Duplicates	CHEMBL104627_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104627_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104627_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104627_s0_p7_t0.sdf