CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104697_s0_p0_t1 (4887)

Formula C₃₈H₄₀ClN₃O₂

MW 606.21

InChIKey MYPJDTJRMZIFKU-BFTATTKUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 90

Rotat_Bonds 12

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 8.44

logP 7.8535

PSA 51.6

MR 185.279

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.07035

PM7_Total_Energy_ev -6622.13639

PM7_Electronic_Energy_ev -76882.64065

PM7_Dipole_Debye 12.43383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.553

PM7_LUMO_Energy_ev -0.385

PM7_COSMO_Area_square_ang 563.35

PM7_COSMO_Volue_cubic_ang 758.07

PM7_Electron_Affinity_ev 0.385

PM7_Ionization_Energy_ev 6.553

PM7_Energy_Gap_ev 6.168

PM7_Global_Hardness_ev 3.084

PM7_Global_Softness_ev 0.324254215304799

PM7_Chemical_Potential_ev -3.469

PM7_Electronigativity_ev 3.469

PM7_Back_Donation_Energy_ev -0.771

PM7_Electrophilicity_ev 1.9510312905317768

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

SMILES c1ccc(cc1)C2CC[NH+](CC2)CCC(c3cccc(c3)Cl)Cn4c(c(n(c4=O)Cc5ccccc5)Cc6ccccc6)[O-]

Canonical_SMILES Clc1cccc(c1)[C@H](Cn1c(=O)n(c(c1O)Cc1ccccc1)Cc1ccccc1)CC[N@@H+]1CC[C@H](CC1)c1ccccc1

InChI 1/C38H40ClN3O2/c39-35-18-10-17-33(26-35)34(21-24-40-22-19-32(20-23-40)31-15-8-3-9-16-31)28-42-37(43)36(25-29-11-4-1-5-12-29)41(38(42)44)27-30-13-6-2-7-14-30/h1-18,26,32,34,43H,19-25,27-28H2/f/h43h,40H

InChI_3D 1S/C38H40ClN3O2/c39-35-18-10-17-33(26-35)34(21-24-40-22-19-32(20-23-40)31-15-8-3-9-16-31)28-42-37(43)36(25-29-11-4-1-5-12-29)41(38(42)44)27-30-13-6-2-7-14-30/h1-18,26,32,34,43H,19-25,27-28H2/p+1/t34-/m0/s1

AuxInfo 1/1/N:2,3,1,6,7,8,9,4,5,10,13,14,15,16,11,12,17,18,28,29,35,30,31,37,33,19,34,36,21,22,20,32,23,38,24,25,26,27,44,41,39,40,42,43/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(19,20)(22,23)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;s4;d5;s6;d7;s8;d9;d10;s10;;d11s12;d13s14;d15s16;s17d19;d18s19;;d25;;;;s28;s29;s20s28s29;s21s25;s22;;;s35;s23s35s36;s25s27s34;s26s27s36;s30s31s37;s26;d27;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s41;/rC:2.4144,-2.883,0;-4.5895,11.912,0;-8.9708,8.2401,0;1.4298,-3.0585,0;2.76,-1.9446,0;-3.6898,11.4755,0;-5.4207,11.356,0;-8.2777,8.961,0;-8.6986,7.2778,0;-.4899,7.6382,0;.7845,-2.2879,0;2.1146,-1.1739,0;-3.6206,10.4726,0;-5.3515,10.3532,0;-7.3025,8.7171,0;-7.7234,7.0339,0;-1.2519,6.9906,0;.4558,7.2977,0;-.132,5.6653,0;1.1236,-1.3417,0;-4.4511,9.9064,0;-7.0204,7.7523,0;-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;-6.0503,7.5097,0;-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;-9.4558,8.3614,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-3.2755,11.7553,0;-5.8696,11.5762,0;-8.4159,9.4415,0;-9.0467,6.9189,0;-.5791,8.1302,0;.2922,-2.3757,0;2.2875,-.7048,0;-3.1708,10.2544,0;-5.7671,10.0752,0;-6.956,9.0775,0;-7.5874,6.5528,0;-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;-5.929,7.9948,0;-6.1716,7.0247,0;-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 CHEMBL104697_s0_p0_t1;CHEMBL104697_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104697_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104697_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104697_s0_p0_t1.sdf

Formula	C₃₈H₄₀ClN₃O₂
MW	606.21
InChIKey	MYPJDTJRMZIFKU-BFTATTKUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	90
Rotat_Bonds	12
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	8.44
logP	7.8535
PSA	51.6
MR	185.279
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.07035
PM7_Total_Energy_ev	-6622.13639
PM7_Electronic_Energy_ev	-76882.64065
PM7_Dipole_Debye	12.43383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.553
PM7_LUMO_Energy_ev	-0.385
PM7_COSMO_Area_square_ang	563.35
PM7_COSMO_Volue_cubic_ang	758.07
PM7_Electron_Affinity_ev	0.385
PM7_Ionization_Energy_ev	6.553
PM7_Energy_Gap_ev	6.168
PM7_Global_Hardness_ev	3.084
PM7_Global_Softness_ev	0.324254215304799
PM7_Chemical_Potential_ev	-3.469
PM7_Electronigativity_ev	3.469
PM7_Back_Donation_Energy_ev	-0.771
PM7_Electrophilicity_ev	1.9510312905317768
OPENEYE_Name	1,5-dibenzyl-3-[(2~{R})-2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-ium-1-yl)butyl]-2-oxo-imidazol-4-olate
SMILES	c1ccc(cc1)C2CC[NH+](CC2)CCC(c3cccc(c3)Cl)Cn4c(c(n(c4=O)Cc5ccccc5)Cc6ccccc6)[O-]
Canonical_SMILES	Clc1cccc(c1)[C@H](Cn1c(=O)n(c(c1O)Cc1ccccc1)Cc1ccccc1)CC[N@@H+]1CC[C@H](CC1)c1ccccc1
InChI	1/C38H40ClN3O2/c39-35-18-10-17-33(26-35)34(21-24-40-22-19-32(20-23-40)31-15-8-3-9-16-31)28-42-37(43)36(25-29-11-4-1-5-12-29)41(38(42)44)27-30-13-6-2-7-14-30/h1-18,26,32,34,43H,19-25,27-28H2/f/h43h,40H
InChI_3D	1S/C38H40ClN3O2/c39-35-18-10-17-33(26-35)34(21-24-40-22-19-32(20-23-40)31-15-8-3-9-16-31)28-42-37(43)36(25-29-11-4-1-5-12-29)41(38(42)44)27-30-13-6-2-7-14-30/h1-18,26,32,34,43H,19-25,27-28H2/p+1/t34-/m0/s1
AuxInfo	1/1/N:2,3,1,6,7,8,9,4,5,10,13,14,15,16,11,12,17,18,28,29,35,30,31,37,33,19,34,36,21,22,20,32,23,38,24,25,26,27,44,41,39,40,42,43/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(19,20)(22,23)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;s4;d5;s6;d7;s8;d9;d10;s10;;d11s12;d13s14;d15s16;s17d19;d18s19;;d25;;;;s28;s29;s20s28s29;s21s25;s22;;;s35;s23s35s36;s25s27s34;s26s27s36;s30s31s37;s26;d27;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s41;/rC:2.4144,-2.883,0;-4.5895,11.912,0;-8.9708,8.2401,0;1.4298,-3.0585,0;2.76,-1.9446,0;-3.6898,11.4755,0;-5.4207,11.356,0;-8.2777,8.961,0;-8.6986,7.2778,0;-.4899,7.6382,0;.7845,-2.2879,0;2.1146,-1.1739,0;-3.6206,10.4726,0;-5.3515,10.3532,0;-7.3025,8.7171,0;-7.7234,7.0339,0;-1.2519,6.9906,0;.4558,7.2977,0;-.132,5.6653,0;1.1236,-1.3417,0;-4.4511,9.9064,0;-7.0204,7.7523,0;-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;-6.0503,7.5097,0;-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;-9.4558,8.3614,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-3.2755,11.7553,0;-5.8696,11.5762,0;-8.4159,9.4415,0;-9.0467,6.9189,0;-.5791,8.1302,0;.2922,-2.3757,0;2.2875,-.7048,0;-3.1708,10.2544,0;-5.7671,10.0752,0;-6.956,9.0775,0;-7.5874,6.5528,0;-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;-5.929,7.9948,0;-6.1716,7.0247,0;-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	CHEMBL104697_s0_p0_t1;CHEMBL104697_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104697_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104697_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104697_s0_p0_t1.sdf