CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104816_s0_p0_t1 (5015)

Formula C₂₅H₃₀ClN₃O₂

MW 439.98

InChIKey BZXDBGOUYAJJNH-DCTLCFKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

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 0

XLogP3 0

XLogP 4.95

logP 5.0494

PSA 62.46

MR 131.403

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.69734

PM7_Total_Energy_ev -4891.11569

PM7_Electronic_Energy_ev -46115.75855

PM7_Dipole_Debye 12.50466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.43

PM7_LUMO_Energy_ev -0.359

PM7_COSMO_Area_square_ang 427.46

PM7_COSMO_Volue_cubic_ang 532.11

PM7_Electron_Affinity_ev 0.359

PM7_Ionization_Energy_ev 6.43

PM7_Energy_Gap_ev 6.071

PM7_Global_Hardness_ev 3.0355

PM7_Global_Softness_ev 0.3294350189425136

PM7_Chemical_Potential_ev -3.3945

PM7_Electronigativity_ev 3.3945

PM7_Back_Donation_Energy_ev -0.758875

PM7_Electrophilicity_ev 1.8979789573381651

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

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

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

InChI 1/C25H30ClN3O2/c1-18-24(30)29(25(31)27-18)17-22(21-8-5-9-23(26)16-21)12-15-28-13-10-20(11-14-28)19-6-3-2-4-7-19/h2-9,16,20,22,30H,10-15,17H2,1H3,(H,27,31)/f/h30h,27-28H

InChI_3D 1S/C25H30ClN3O2/c1-18-24(30)29(25(31)27-18)17-22(21-8-5-9-23(26)16-21)12-15-28-13-10-20(11-14-28)19-6-3-2-4-7-19/h2-9,16,20,22,30H,10-15,17H2,1H3,(H,27,31)/p+1/t22-/m0/s1

AuxInfo 1/1/N:21,1,2,3,4,5,6,7,8,16,17,22,18,19,24,9,23,13,10,20,11,25,12,14,15,31,26,28,27,29,30/E:(3,4)(6,7)(10,11)(13,14)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;d13;;;;s16;s17;s10s16s17;s13;;;s22;s11s22s23;s13s15;s14s15s23;s18s19s24;s14;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;/rC:2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;-.0067,7.0646,0;.7845,-2.2879,0;2.1146,-1.1739,0;-.7687,6.417,0;.9391,6.7241,0;.3512,5.0917,0;1.1236,-1.3417,0;-.5945,5.4322,0;1.1228,5.7359,0;-4.5996,6.6893,0;-4.2193,5.7644,0;-2.9822,6.8098,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-5.571,6.9266,0;-1.2886,3.54,0;-2.5772,5.0695,0;-.6443,2.7752,0;-1.9329,4.3047,0;-3.8347,7.3357,0;-3.2215,5.8343,0;0,2.0104,0;-4.7466,4.9148,0;-2.0569,7.1889,0;2.0637,5.3971,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-.0959,7.5566,0;.2922,-2.3757,0;2.2875,-.7048,0;-1.2391,6.5864,0;1.32,7.0479,0;.4383,4.5993,0;-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;-5.4524,7.4123,0;-5.6897,6.4409,0;-6.0568,7.0452,0;-1.671,3.2178,0;-.9062,3.8621,0;-2.1948,5.3917,0;-2.9596,4.7474,0;-.2619,3.0973,0;-1.0267,2.453,0;-2.3153,3.9826,0;-3.8719,7.8343,0;.3221,2.3928,0;

Duplicates CHEMBL104816_s0_p0_t1;CHEMBL104816_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104816_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104816_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104816_s0_p0_t1.sdf

Formula	C₂₅H₃₀ClN₃O₂
MW	439.98
InChIKey	BZXDBGOUYAJJNH-DCTLCFKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
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	0
XLogP3	0
XLogP	4.95
logP	5.0494
PSA	62.46
MR	131.403
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.69734
PM7_Total_Energy_ev	-4891.11569
PM7_Electronic_Energy_ev	-46115.75855
PM7_Dipole_Debye	12.50466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.43
PM7_LUMO_Energy_ev	-0.359
PM7_COSMO_Area_square_ang	427.46
PM7_COSMO_Volue_cubic_ang	532.11
PM7_Electron_Affinity_ev	0.359
PM7_Ionization_Energy_ev	6.43
PM7_Energy_Gap_ev	6.071
PM7_Global_Hardness_ev	3.0355
PM7_Global_Softness_ev	0.3294350189425136
PM7_Chemical_Potential_ev	-3.3945
PM7_Electronigativity_ev	3.3945
PM7_Back_Donation_Energy_ev	-0.758875
PM7_Electrophilicity_ev	1.8979789573381651
OPENEYE_Name	3-[(2~{R})-2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-ium-1-yl)butyl]-5-methyl-2-oxo-1~{H}-imidazol-4-olate
SMILES	c1ccc(cc1)C2CC[NH+](CC2)CCC(c3cccc(c3)Cl)Cn4c(c([nH]c4=O)C)[O-]
Canonical_SMILES	Clc1cccc(c1)[C@H](Cn1c(=O)[nH]c(c1O)C)CC[N@@H+]1CC[C@H](CC1)c1ccccc1
InChI	1/C25H30ClN3O2/c1-18-24(30)29(25(31)27-18)17-22(21-8-5-9-23(26)16-21)12-15-28-13-10-20(11-14-28)19-6-3-2-4-7-19/h2-9,16,20,22,30H,10-15,17H2,1H3,(H,27,31)/f/h30h,27-28H
InChI_3D	1S/C25H30ClN3O2/c1-18-24(30)29(25(31)27-18)17-22(21-8-5-9-23(26)16-21)12-15-28-13-10-20(11-14-28)19-6-3-2-4-7-19/h2-9,16,20,22,30H,10-15,17H2,1H3,(H,27,31)/p+1/t22-/m0/s1
AuxInfo	1/1/N:21,1,2,3,4,5,6,7,8,16,17,22,18,19,24,9,23,13,10,20,11,25,12,14,15,31,26,28,27,29,30/E:(3,4)(6,7)(10,11)(13,14)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;d13;;;;s16;s17;s10s16s17;s13;;;s22;s11s22s23;s13s15;s14s15s23;s18s19s24;s14;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;/rC:2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;-.0067,7.0646,0;.7845,-2.2879,0;2.1146,-1.1739,0;-.7687,6.417,0;.9391,6.7241,0;.3512,5.0917,0;1.1236,-1.3417,0;-.5945,5.4322,0;1.1228,5.7359,0;-4.5996,6.6893,0;-4.2193,5.7644,0;-2.9822,6.8098,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-5.571,6.9266,0;-1.2886,3.54,0;-2.5772,5.0695,0;-.6443,2.7752,0;-1.9329,4.3047,0;-3.8347,7.3357,0;-3.2215,5.8343,0;0,2.0104,0;-4.7466,4.9148,0;-2.0569,7.1889,0;2.0637,5.3971,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-.0959,7.5566,0;.2922,-2.3757,0;2.2875,-.7048,0;-1.2391,6.5864,0;1.32,7.0479,0;.4383,4.5993,0;-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;-5.4524,7.4123,0;-5.6897,6.4409,0;-6.0568,7.0452,0;-1.671,3.2178,0;-.9062,3.8621,0;-2.1948,5.3917,0;-2.9596,4.7474,0;-.2619,3.0973,0;-1.0267,2.453,0;-2.3153,3.9826,0;-3.8719,7.8343,0;.3221,2.3928,0;
Duplicates	CHEMBL104816_s0_p0_t1;CHEMBL104816_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104816_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104816_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104816_s0_p0_t1.sdf