CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108009_s0_p0_t1 (8572)

Formula C₃₂H₃₆ClN₃O₂

MW 530.11

InChIKey SCVIPNYGGUXWTP-BKLDTLDBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.75

logP 6.3422

PSA 51.6

MR 160.792

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.03406

PM7_Total_Energy_ev -5831.51213

PM7_Electronic_Energy_ev -62933.77446

PM7_Dipole_Debye 11.71086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.449

PM7_LUMO_Energy_ev -0.385

PM7_COSMO_Area_square_ang 489.17

PM7_COSMO_Volue_cubic_ang 655.64

PM7_Electron_Affinity_ev 0.385

PM7_Ionization_Energy_ev 6.449

PM7_Energy_Gap_ev 6.064

PM7_Global_Hardness_ev 3.032

PM7_Global_Softness_ev 0.32981530343007914

PM7_Chemical_Potential_ev -3.417

PM7_Electronigativity_ev 3.417

PM7_Back_Donation_Energy_ev -0.758

PM7_Electrophilicity_ev 1.9254434366754618

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

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

Canonical_SMILES Clc1cccc(c1)[C@H](Cn1c(O)c(n(c1=O)C)Cc1ccccc1)CC[N@@H+]1CC[C@H](CC1)c1ccccc1

InChI 1/C32H36ClN3O2/c1-34-30(21-24-9-4-2-5-10-24)31(37)36(32(34)38)23-28(27-13-8-14-29(33)22-27)17-20-35-18-15-26(16-19-35)25-11-6-3-7-12-25/h2-14,22,26,28,37H,15-21,23H2,1H3/f/h37h,35H

InChI_3D 1S/C32H36ClN3O2/c1-34-30(21-24-9-4-2-5-10-24)31(37)36(32(34)38)23-28(27-13-8-14-29(33)22-27)17-20-35-18-15-26(16-19-35)25-11-6-3-7-12-25/h2-14,22,26,28,37H,15-21,23H2,1H3/p+1/t28-/m0/s1

AuxInfo 1/1/N:27,2,1,5,6,3,4,7,10,11,8,9,12,13,22,23,29,24,25,31,28,14,30,16,15,26,17,32,18,19,20,21,38,33,35,34,36,37/E:(4,5)(6,7)(9,10)(11,12)(15,16)(18,19)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;d13s14;;d19;;;;s22;s23;s15s22s23;;s16s19;;;s29;s17s29s30;s19s21s27;s20s21s30;s24s25s31;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;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s35;/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;;-6.0503,7.5097,0;-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;-6.1716,7.0247,0;-5.929,7.9948,0;-6.5354,7.631,0;-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;.3221,2.3928,0;

Duplicates CHEMBL108009_s0_p0_t1;CHEMBL108009_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108009_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108009_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108009_s0_p0_t1.sdf

Formula	C₃₂H₃₆ClN₃O₂
MW	530.11
InChIKey	SCVIPNYGGUXWTP-BKLDTLDBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.75
logP	6.3422
PSA	51.6
MR	160.792
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.03406
PM7_Total_Energy_ev	-5831.51213
PM7_Electronic_Energy_ev	-62933.77446
PM7_Dipole_Debye	11.71086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.449
PM7_LUMO_Energy_ev	-0.385
PM7_COSMO_Area_square_ang	489.17
PM7_COSMO_Volue_cubic_ang	655.64
PM7_Electron_Affinity_ev	0.385
PM7_Ionization_Energy_ev	6.449
PM7_Energy_Gap_ev	6.064
PM7_Global_Hardness_ev	3.032
PM7_Global_Softness_ev	0.32981530343007914
PM7_Chemical_Potential_ev	-3.417
PM7_Electronigativity_ev	3.417
PM7_Back_Donation_Energy_ev	-0.758
PM7_Electrophilicity_ev	1.9254434366754618
OPENEYE_Name	5-benzyl-3-[(2~{R})-2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-ium-1-yl)butyl]-1-methyl-2-oxo-imidazol-4-olate
SMILES	c1ccc(cc1)C2CC[NH+](CC2)CCC(c3cccc(c3)Cl)Cn4c(c(n(c4=O)C)Cc5ccccc5)[O-]
Canonical_SMILES	Clc1cccc(c1)[C@H](Cn1c(O)c(n(c1=O)C)Cc1ccccc1)CC[N@@H+]1CC[C@H](CC1)c1ccccc1
InChI	1/C32H36ClN3O2/c1-34-30(21-24-9-4-2-5-10-24)31(37)36(32(34)38)23-28(27-13-8-14-29(33)22-27)17-20-35-18-15-26(16-19-35)25-11-6-3-7-12-25/h2-14,22,26,28,37H,15-21,23H2,1H3/f/h37h,35H
InChI_3D	1S/C32H36ClN3O2/c1-34-30(21-24-9-4-2-5-10-24)31(37)36(32(34)38)23-28(27-13-8-14-29(33)22-27)17-20-35-18-15-26(16-19-35)25-11-6-3-7-12-25/h2-14,22,26,28,37H,15-21,23H2,1H3/p+1/t28-/m0/s1
AuxInfo	1/1/N:27,2,1,5,6,3,4,7,10,11,8,9,12,13,22,23,29,24,25,31,28,14,30,16,15,26,17,32,18,19,20,21,38,33,35,34,36,37/E:(4,5)(6,7)(9,10)(11,12)(15,16)(18,19)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;d13s14;;d19;;;;s22;s23;s15s22s23;;s16s19;;;s29;s17s29s30;s19s21s27;s20s21s30;s24s25s31;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;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s35;/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;;-6.0503,7.5097,0;-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;-6.1716,7.0247,0;-5.929,7.9948,0;-6.5354,7.631,0;-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;.3221,2.3928,0;
Duplicates	CHEMBL108009_s0_p0_t1;CHEMBL108009_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108009_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108009_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108009_s0_p0_t1.sdf