CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104816_s0_p7_t0 (5016)

Formula C₂₅H₃₁ClN₃O₂

MW 440.99

InChIKey RYWMKHFUOARCRL-WYSFJRRPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 7

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 0

XLogP3 0

XLogP 4.56

logP 5.0524

PSA 53.85

MR 136.451

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.08062

PM7_Total_Energy_ev -4899.82361

PM7_Electronic_Energy_ev -46488.41396

PM7_Dipole_Debye 8.99627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.077

PM7_LUMO_Energy_ev -3.419

PM7_COSMO_Area_square_ang 423.25

PM7_COSMO_Volue_cubic_ang 547.64

PM7_Electron_Affinity_ev 3.419

PM7_Ionization_Energy_ev 12.077

PM7_Energy_Gap_ev 8.658

PM7_Global_Hardness_ev 4.329

PM7_Global_Softness_ev 0.231000231000231

PM7_Chemical_Potential_ev -7.748

PM7_Electronigativity_ev 7.748

PM7_Back_Donation_Energy_ev -1.08225

PM7_Electrophilicity_ev 6.933645645645646

OPENEYE_Name (5~{R})-3-[(2~{R})-2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-ium-1-yl)butyl]-5-methyl-imidazolidine-2,4-dione

SMILES c1ccc(cc1)C2CC[NH+](CC2)CCC(c3cccc(c3)Cl)CN4C(=O)C(NC4=O)C

Canonical_SMILES Clc1cccc(c1)[C@H](CN1C(=O)N[C@@H](C1=O)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/h2-9,16,18,20,22H,10-15,17H2,1H3,(H,27,31)/p+1/fC25H31ClN3O2/h27-28H/q+1

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/h2-9,16,18,20,22H,10-15,17H2,1H3,(H,27,31)/p+1/t18-,22+/m1/s1

AuxInfo 1/1/N:21,1,2,3,4,5,6,7,8,15,16,22,17,18,23,9,24,20,10,19,11,25,12,13,14,31,26,28,27,29,30/E:(3,4)(6,7)(10,11)(13,14)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;;;s15;s16;s10s15s16;s13;s20;;s22;;s11s22s24;s14s20;s13s14s24;s17s18s23;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;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;-.4899,7.6382,0;.7845,-2.2879,0;2.1146,-1.1739,0;-1.2519,6.9906,0;.4558,7.2977,0;-.132,5.6653,0;1.1236,-1.3417,0;-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;1.2591,-3.5285,0;3.2526,-1.8589,0;-.5791,8.1302,0;.2922,-2.3757,0;2.2875,-.7048,0;-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;-6.3857,5.9957,0;-6.8574,6.8774,0;-7.0625,6.2007,0;-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 CHEMBL104816_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104816_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104816_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104816_s0_p7_t0.sdf

Formula	C₂₅H₃₁ClN₃O₂
MW	440.99
InChIKey	RYWMKHFUOARCRL-WYSFJRRPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	7
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	0
XLogP3	0
XLogP	4.56
logP	5.0524
PSA	53.85
MR	136.451
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.08062
PM7_Total_Energy_ev	-4899.82361
PM7_Electronic_Energy_ev	-46488.41396
PM7_Dipole_Debye	8.99627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.077
PM7_LUMO_Energy_ev	-3.419
PM7_COSMO_Area_square_ang	423.25
PM7_COSMO_Volue_cubic_ang	547.64
PM7_Electron_Affinity_ev	3.419
PM7_Ionization_Energy_ev	12.077
PM7_Energy_Gap_ev	8.658
PM7_Global_Hardness_ev	4.329
PM7_Global_Softness_ev	0.231000231000231
PM7_Chemical_Potential_ev	-7.748
PM7_Electronigativity_ev	7.748
PM7_Back_Donation_Energy_ev	-1.08225
PM7_Electrophilicity_ev	6.933645645645646
OPENEYE_Name	(5~{R})-3-[(2~{R})-2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-ium-1-yl)butyl]-5-methyl-imidazolidine-2,4-dione
SMILES	c1ccc(cc1)C2CC[NH+](CC2)CCC(c3cccc(c3)Cl)CN4C(=O)C(NC4=O)C
Canonical_SMILES	Clc1cccc(c1)[C@H](CN1C(=O)N[C@@H](C1=O)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/h2-9,16,18,20,22H,10-15,17H2,1H3,(H,27,31)/p+1/fC25H31ClN3O2/h27-28H/q+1
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/h2-9,16,18,20,22H,10-15,17H2,1H3,(H,27,31)/p+1/t18-,22+/m1/s1
AuxInfo	1/1/N:21,1,2,3,4,5,6,7,8,15,16,22,17,18,23,9,24,20,10,19,11,25,12,13,14,31,26,28,27,29,30/E:(3,4)(6,7)(10,11)(13,14)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;;;s15;s16;s10s15s16;s13;s20;;s22;;s11s22s24;s14s20;s13s14s24;s17s18s23;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;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;-.4899,7.6382,0;.7845,-2.2879,0;2.1146,-1.1739,0;-1.2519,6.9906,0;.4558,7.2977,0;-.132,5.6653,0;1.1236,-1.3417,0;-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;1.2591,-3.5285,0;3.2526,-1.8589,0;-.5791,8.1302,0;.2922,-2.3757,0;2.2875,-.7048,0;-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;-6.3857,5.9957,0;-6.8574,6.8774,0;-7.0625,6.2007,0;-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	CHEMBL104816_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104816_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104816_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104816_s0_p7_t0.sdf