CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105109_s0_p0_t1 (5308)

Formula C₃₁H₃₄ClN₃O₂

MW 516.08

InChIKey FIPMJIMXFNWXQR-LJMMZJAGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

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 6.6

logP 6.3318

PSA 62.46

MR 155.89

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.30477

PM7_Total_Energy_ev -5681.81672

PM7_Electronic_Energy_ev -59782.66848

PM7_Dipole_Debye 12.1165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.625

PM7_LUMO_Energy_ev -0.417

PM7_COSMO_Area_square_ang 475.22

PM7_COSMO_Volue_cubic_ang 634.97

PM7_Electron_Affinity_ev 0.417

PM7_Ionization_Energy_ev 6.625

PM7_Energy_Gap_ev 6.208

PM7_Global_Hardness_ev 3.104

PM7_Global_Softness_ev 0.32216494845360827

PM7_Chemical_Potential_ev -3.521

PM7_Electronigativity_ev 3.521

PM7_Back_Donation_Energy_ev -0.776

PM7_Electrophilicity_ev 1.9970104703608247

OPENEYE_Name 5-benzyl-3-[(2~{R})-2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-ium-1-yl)butyl]-2-oxo-1~{H}-imidazol-4-olate

SMILES c1ccc(cc1)C2CC[NH+](CC2)CCC(c3cccc(c3)Cl)Cn4c(c([nH]c4=O)Cc5ccccc5)[O-]

Canonical_SMILES Clc1cccc(c1)[C@H](Cn1c(=O)[nH]c(c1O)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/h1-13,21,25,27,36H,14-20,22H2,(H,33,37)/f/h36h,33-34H

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/h1-13,21,25,27,36H,14-20,22H2,(H,33,37)/p+1/t27-/m0/s1

AuxInfo 1/1/N:2,1,5,6,3,4,7,10,11,8,9,12,13,22,23,28,24,25,30,27,14,29,16,15,26,17,31,18,19,20,21,37,32,34,33,35,36/E:(3,4)(5,6)(8,9)(10,11)(14,15)(17,18)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;d13s14;;d19;;;;s22;s23;s15s22s23;s16s19;;;s28;s17s28s29;s19s21;s20s21s29;s24s25s30;s20;d21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s34;/rC:2.4144,-2.883,0;-4.5895,11.912,0;1.4298,-3.0585,0;2.76,-1.9446,0;-3.6898,11.4755,0;-5.4207,11.356,0;-.4899,7.6382,0;.7845,-2.2879,0;2.1146,-1.1739,0;-3.6206,10.4726,0;-5.3515,10.3532,0;-1.2519,6.9906,0;.4558,7.2977,0;-.132,5.6653,0;1.1236,-1.3417,0;-4.4511,9.9064,0;-1.0777,6.0058,0;.6396,6.3094,0;-4.3134,7.9112,0;-3.4665,7.3793,0;-4.7067,6.3377,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.3822,8.9088,0;-1.7718,4.1135,0;-3.0604,5.6431,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-5.0802,7.2671,0;-3.7047,6.4079,0;0,2.0104,0;-2.5396,7.7547,0;-5.2374,5.4902,0;1.5805,5.9706,0;2.7354,-3.2663,0;-4.624,12.4108,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-3.2755,11.7553,0;-5.8696,11.5762,0;-.5791,8.1302,0;.2922,-2.3757,0;2.2875,-.7048,0;-3.1708,10.2544,0;-5.7671,10.0752,0;-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;-3.8834,8.9432,0;-4.881,8.8743,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-3.4428,5.321,0;-2.678,5.9652,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-5.5652,7.3884,0;.3221,2.3928,0;

Duplicates CHEMBL105109_s0_p0_t1;CHEMBL105109_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105109_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105109_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105109_s0_p0_t1.sdf

Formula	C₃₁H₃₄ClN₃O₂
MW	516.08
InChIKey	FIPMJIMXFNWXQR-LJMMZJAGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
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	6.6
logP	6.3318
PSA	62.46
MR	155.89
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.30477
PM7_Total_Energy_ev	-5681.81672
PM7_Electronic_Energy_ev	-59782.66848
PM7_Dipole_Debye	12.1165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.625
PM7_LUMO_Energy_ev	-0.417
PM7_COSMO_Area_square_ang	475.22
PM7_COSMO_Volue_cubic_ang	634.97
PM7_Electron_Affinity_ev	0.417
PM7_Ionization_Energy_ev	6.625
PM7_Energy_Gap_ev	6.208
PM7_Global_Hardness_ev	3.104
PM7_Global_Softness_ev	0.32216494845360827
PM7_Chemical_Potential_ev	-3.521
PM7_Electronigativity_ev	3.521
PM7_Back_Donation_Energy_ev	-0.776
PM7_Electrophilicity_ev	1.9970104703608247
OPENEYE_Name	5-benzyl-3-[(2~{R})-2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-ium-1-yl)butyl]-2-oxo-1~{H}-imidazol-4-olate
SMILES	c1ccc(cc1)C2CC[NH+](CC2)CCC(c3cccc(c3)Cl)Cn4c(c([nH]c4=O)Cc5ccccc5)[O-]
Canonical_SMILES	Clc1cccc(c1)[C@H](Cn1c(=O)[nH]c(c1O)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/h1-13,21,25,27,36H,14-20,22H2,(H,33,37)/f/h36h,33-34H
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/h1-13,21,25,27,36H,14-20,22H2,(H,33,37)/p+1/t27-/m0/s1
AuxInfo	1/1/N:2,1,5,6,3,4,7,10,11,8,9,12,13,22,23,28,24,25,30,27,14,29,16,15,26,17,31,18,19,20,21,37,32,34,33,35,36/E:(3,4)(5,6)(8,9)(10,11)(14,15)(17,18)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;d13s14;;d19;;;;s22;s23;s15s22s23;s16s19;;;s28;s17s28s29;s19s21;s20s21s29;s24s25s30;s20;d21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s34;/rC:2.4144,-2.883,0;-4.5895,11.912,0;1.4298,-3.0585,0;2.76,-1.9446,0;-3.6898,11.4755,0;-5.4207,11.356,0;-.4899,7.6382,0;.7845,-2.2879,0;2.1146,-1.1739,0;-3.6206,10.4726,0;-5.3515,10.3532,0;-1.2519,6.9906,0;.4558,7.2977,0;-.132,5.6653,0;1.1236,-1.3417,0;-4.4511,9.9064,0;-1.0777,6.0058,0;.6396,6.3094,0;-4.3134,7.9112,0;-3.4665,7.3793,0;-4.7067,6.3377,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.3822,8.9088,0;-1.7718,4.1135,0;-3.0604,5.6431,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-5.0802,7.2671,0;-3.7047,6.4079,0;0,2.0104,0;-2.5396,7.7547,0;-5.2374,5.4902,0;1.5805,5.9706,0;2.7354,-3.2663,0;-4.624,12.4108,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-3.2755,11.7553,0;-5.8696,11.5762,0;-.5791,8.1302,0;.2922,-2.3757,0;2.2875,-.7048,0;-3.1708,10.2544,0;-5.7671,10.0752,0;-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;-3.8834,8.9432,0;-4.881,8.8743,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-3.4428,5.321,0;-2.678,5.9652,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-5.5652,7.3884,0;.3221,2.3928,0;
Duplicates	CHEMBL105109_s0_p0_t1;CHEMBL105109_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105109_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105109_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105109_s0_p0_t1.sdf