CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105109_s0_p7_t0 (5309)

Formula C₃₁H₃₅ClN₃O₂

MW 517.09

InChIKey VHXLXWPIPOBSLS-YKNASDOFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 76

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 5.94

logP 6.2752

PSA 53.85

MR 160.938

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.47881

PM7_Total_Energy_ev -5690.46462

PM7_Electronic_Energy_ev -58502.17134

PM7_Dipole_Debye 13.85901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.398

PM7_LUMO_Energy_ev -3.418

PM7_COSMO_Area_square_ang 493.68

PM7_COSMO_Volue_cubic_ang 647.61

PM7_Electron_Affinity_ev 3.418

PM7_Ionization_Energy_ev 11.398

PM7_Energy_Gap_ev 7.98

PM7_Global_Hardness_ev 3.99

PM7_Global_Softness_ev 0.2506265664160401

PM7_Chemical_Potential_ev -7.408

PM7_Electronigativity_ev 7.408

PM7_Back_Donation_Energy_ev -0.9975

PM7_Electrophilicity_ev 6.877000501253133

OPENEYE_Name (5~{R})-5-benzyl-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)Cc5ccccc5

Canonical_SMILES Clc1cccc(c1)[C@H](CN1C(=O)N[C@@H](C1=O)Cc1ccccc1)CC[N@@H+]1CC[C@H](CC1)c1ccccc1

InChI 1/C31H34ClN3O2/c32-28-13-7-12-26(21-28)27(16-19-34-17-14-25(15-18-34)24-10-5-2-6-11-24)22-35-30(36)29(33-31(35)37)20-23-8-3-1-4-9-23/h1-13,21,25,27,29H,14-20,22H2,(H,33,37)/p+1/fC31H35ClN3O2/h33-34H/q+1

InChI_3D 1S/C31H34ClN3O2/c32-28-13-7-12-26(21-28)27(16-19-34-17-14-25(15-18-34)24-10-5-2-6-11-24)22-35-30(36)29(33-31(35)37)20-23-8-3-1-4-9-23/h1-13,21,25,27,29H,14-20,22H2,(H,33,37)/p+1/t27-,29+/m0/s1

AuxInfo 1/1/N:2,1,5,6,3,4,7,10,11,8,9,12,13,21,22,28,23,24,29,27,14,30,16,15,25,17,31,18,26,19,20,37,32,34,33,35,36/E:(3,4)(5,6)(8,9)(10,11)(14,15)(17,18)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;d13s14;;;;;s21;s22;s15s21s22;s19;s16s26;;s28;;s17s28s30;s20s26;s19s20s30;s23s24s29;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s34;/rC:2.4144,-2.883,0;-9.2761,5.0167,0;1.4298,-3.0585,0;2.76,-1.9446,0;-9.2466,6.0162,0;-8.4282,4.4864,0;-.4899,7.6382,0;.7845,-2.2879,0;2.1146,-1.1739,0;-8.3602,6.4904,0;-7.5419,4.9605,0;-1.2519,6.9906,0;.4558,7.2977,0;-.132,5.6653,0;1.1236,-1.3417,0;-7.5034,5.9649,0;-1.0777,6.0058,0;.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;1.5805,5.9706,0;2.7354,-3.2663,0;-9.717,4.7808,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-9.6716,6.2795,0;-8.4452,3.9866,0;-.5791,8.1302,0;.2922,-2.3757,0;2.2875,-.7048,0;-8.3455,6.9901,0;-7.118,4.6953,0;-1.7223,7.16,0;.8368,7.6215,0;-.0449,5.1729,0;-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 CHEMBL105109_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105109_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105109_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105109_s0_p7_t0.sdf

Formula	C₃₁H₃₅ClN₃O₂
MW	517.09
InChIKey	VHXLXWPIPOBSLS-YKNASDOFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	76
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	5.94
logP	6.2752
PSA	53.85
MR	160.938
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.47881
PM7_Total_Energy_ev	-5690.46462
PM7_Electronic_Energy_ev	-58502.17134
PM7_Dipole_Debye	13.85901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.398
PM7_LUMO_Energy_ev	-3.418
PM7_COSMO_Area_square_ang	493.68
PM7_COSMO_Volue_cubic_ang	647.61
PM7_Electron_Affinity_ev	3.418
PM7_Ionization_Energy_ev	11.398
PM7_Energy_Gap_ev	7.98
PM7_Global_Hardness_ev	3.99
PM7_Global_Softness_ev	0.2506265664160401
PM7_Chemical_Potential_ev	-7.408
PM7_Electronigativity_ev	7.408
PM7_Back_Donation_Energy_ev	-0.9975
PM7_Electrophilicity_ev	6.877000501253133
OPENEYE_Name	(5~{R})-5-benzyl-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)Cc5ccccc5
Canonical_SMILES	Clc1cccc(c1)[C@H](CN1C(=O)N[C@@H](C1=O)Cc1ccccc1)CC[N@@H+]1CC[C@H](CC1)c1ccccc1
InChI	1/C31H34ClN3O2/c32-28-13-7-12-26(21-28)27(16-19-34-17-14-25(15-18-34)24-10-5-2-6-11-24)22-35-30(36)29(33-31(35)37)20-23-8-3-1-4-9-23/h1-13,21,25,27,29H,14-20,22H2,(H,33,37)/p+1/fC31H35ClN3O2/h33-34H/q+1
InChI_3D	1S/C31H34ClN3O2/c32-28-13-7-12-26(21-28)27(16-19-34-17-14-25(15-18-34)24-10-5-2-6-11-24)22-35-30(36)29(33-31(35)37)20-23-8-3-1-4-9-23/h1-13,21,25,27,29H,14-20,22H2,(H,33,37)/p+1/t27-,29+/m0/s1
AuxInfo	1/1/N:2,1,5,6,3,4,7,10,11,8,9,12,13,21,22,28,23,24,29,27,14,30,16,15,25,17,31,18,26,19,20,37,32,34,33,35,36/E:(3,4)(5,6)(8,9)(10,11)(14,15)(17,18)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;d13s14;;;;;s21;s22;s15s21s22;s19;s16s26;;s28;;s17s28s30;s20s26;s19s20s30;s23s24s29;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s34;/rC:2.4144,-2.883,0;-9.2761,5.0167,0;1.4298,-3.0585,0;2.76,-1.9446,0;-9.2466,6.0162,0;-8.4282,4.4864,0;-.4899,7.6382,0;.7845,-2.2879,0;2.1146,-1.1739,0;-8.3602,6.4904,0;-7.5419,4.9605,0;-1.2519,6.9906,0;.4558,7.2977,0;-.132,5.6653,0;1.1236,-1.3417,0;-7.5034,5.9649,0;-1.0777,6.0058,0;.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;1.5805,5.9706,0;2.7354,-3.2663,0;-9.717,4.7808,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-9.6716,6.2795,0;-8.4452,3.9866,0;-.5791,8.1302,0;.2922,-2.3757,0;2.2875,-.7048,0;-8.3455,6.9901,0;-7.118,4.6953,0;-1.7223,7.16,0;.8368,7.6215,0;-.0449,5.1729,0;-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	CHEMBL105109_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105109_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105109_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105109_s0_p7_t0.sdf