CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111694_s0_p0 (12766)

Formula C₁₆H₂₄Cl₂N₄O₂

MW 375.3

InChIKey IIRVBYOIXYNPRC-YGZLFCMANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.7206

PSA 77.91

MR 106.331

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.49742

PM7_Total_Energy_ev -4157.60679

PM7_Electronic_Energy_ev -32415.32318

PM7_Dipole_Debye 1.86421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.535

PM7_LUMO_Energy_ev -0.5

PM7_COSMO_Area_square_ang 383.96

PM7_COSMO_Volue_cubic_ang 443.14

PM7_Electron_Affinity_ev 0.5

PM7_Ionization_Energy_ev 8.535

PM7_Energy_Gap_ev 8.035

PM7_Global_Hardness_ev 4.0175

PM7_Global_Softness_ev 0.24891101431238333

PM7_Chemical_Potential_ev -4.5175

PM7_Electronigativity_ev 4.5175

PM7_Back_Donation_Energy_ev -1.004375

PM7_Electrophilicity_ev 2.539863876789048

OPENEYE_Name (2~{R})-1-(~{tert}-butylamino)-3-[3,5-dichloro-4-(4,5-dihydro-1~{H}-imidazol-2-ylamino)phenoxy]propan-2-ol

SMILES c1c(cc(c(c1Cl)NC2=NCCN2)Cl)OCC(CNC(C)(C)C)O

Canonical_SMILES O[C@@H](COc1cc(Cl)c(c(c1)Cl)NC1=NCCN1)CNC(C)(C)C

InChI 1/C16H24Cl2N4O2/c1-16(2,3)21-8-10(23)9-24-11-6-12(17)14(13(18)7-11)22-15-19-4-5-20-15/h6-7,10,21,23H,4-5,8-9H2,1-3H3,(H2,19,20,22)/f/h19,22H

InChI_3D 1S/C16H24Cl2N4O2/c1-16(2,3)21-8-10(23)9-24-11-6-12(17)14(13(18)7-11)22-15-19-4-5-20-15/h6-7,10,21,23H,4-5,8-9H2,1-3H3,(H2,19,20,22)/t10-/m1/s1

AuxInfo 1/1/N:10,11,12,8,9,1,2,13,14,15,4,5,6,3,7,16,23,24,17,18,20,19,21,22/E:(1,2,3)(4,5)(6,7)(12,13)(17,18)(19,20)/F:10,11,12,9,8,1,2,13,14,15,4,5,6,3,7,16,23,24,18,17,20,19,21,22/E:(1,2,3)(6,7)(12,13)(17,18)/rA:48cCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s8;;;;;;s13s14;s10s11s12;d7s8;s7s9;s3s7;s13s16;s15;s4s14;s5;s6;s1;s2;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s18;s19;s20;s21;/rC:5.2613,-.271,0;4.1023,-1.5623,0;3.5635,.087,0;5.0578,-1.2501,0;4.519,.3991,0;3.3503,-.8953,0;1.3131,.9519,0;;-.3065,.9519,0;10.0132,1.2884,0;10.7871,.1047,0;8.8296,.5145,0;8.6533,-.9811,0;6.7531,-1.605,0;7.7032,-1.293,0;9.8083,.3096,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;9.6034,-.6692,0;8.0152,-2.2431,0;5.803,-1.9169,0;4.7268,1.3773,0;2.3998,-1.2059,0;5.7366,-.1157,0;4.0006,-2.0518,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;9.5239,1.3908,0;10.5026,1.1859,0;10.1157,1.7778,0;10.6847,-.3847,0;10.8896,.5941,0;11.2765,.0023,0;8.7271,.0251,0;8.932,1.0039,0;8.3402,.617,0;8.8093,-1.4562,0;8.4974,-.5061,0;6.9091,-2.08,0;6.5972,-1.1299,0;7.5473,-.818,0;.4999,2.0426,0;2.3692,1.7486,0;9.976,-1.0026,0;8.5046,-2.3456,0;

Duplicates CHEMBL111694_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111694_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111694_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111694_s0_p0.sdf

Formula	C₁₆H₂₄Cl₂N₄O₂
MW	375.3
InChIKey	IIRVBYOIXYNPRC-YGZLFCMANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.7206
PSA	77.91
MR	106.331
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.49742
PM7_Total_Energy_ev	-4157.60679
PM7_Electronic_Energy_ev	-32415.32318
PM7_Dipole_Debye	1.86421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.535
PM7_LUMO_Energy_ev	-0.5
PM7_COSMO_Area_square_ang	383.96
PM7_COSMO_Volue_cubic_ang	443.14
PM7_Electron_Affinity_ev	0.5
PM7_Ionization_Energy_ev	8.535
PM7_Energy_Gap_ev	8.035
PM7_Global_Hardness_ev	4.0175
PM7_Global_Softness_ev	0.24891101431238333
PM7_Chemical_Potential_ev	-4.5175
PM7_Electronigativity_ev	4.5175
PM7_Back_Donation_Energy_ev	-1.004375
PM7_Electrophilicity_ev	2.539863876789048
OPENEYE_Name	(2~{R})-1-(~{tert}-butylamino)-3-[3,5-dichloro-4-(4,5-dihydro-1~{H}-imidazol-2-ylamino)phenoxy]propan-2-ol
SMILES	c1c(cc(c(c1Cl)NC2=NCCN2)Cl)OCC(CNC(C)(C)C)O
Canonical_SMILES	O[C@@H](COc1cc(Cl)c(c(c1)Cl)NC1=NCCN1)CNC(C)(C)C
InChI	1/C16H24Cl2N4O2/c1-16(2,3)21-8-10(23)9-24-11-6-12(17)14(13(18)7-11)22-15-19-4-5-20-15/h6-7,10,21,23H,4-5,8-9H2,1-3H3,(H2,19,20,22)/f/h19,22H
InChI_3D	1S/C16H24Cl2N4O2/c1-16(2,3)21-8-10(23)9-24-11-6-12(17)14(13(18)7-11)22-15-19-4-5-20-15/h6-7,10,21,23H,4-5,8-9H2,1-3H3,(H2,19,20,22)/t10-/m1/s1
AuxInfo	1/1/N:10,11,12,8,9,1,2,13,14,15,4,5,6,3,7,16,23,24,17,18,20,19,21,22/E:(1,2,3)(4,5)(6,7)(12,13)(17,18)(19,20)/F:10,11,12,9,8,1,2,13,14,15,4,5,6,3,7,16,23,24,18,17,20,19,21,22/E:(1,2,3)(6,7)(12,13)(17,18)/rA:48cCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s8;;;;;;s13s14;s10s11s12;d7s8;s7s9;s3s7;s13s16;s15;s4s14;s5;s6;s1;s2;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s18;s19;s20;s21;/rC:5.2613,-.271,0;4.1023,-1.5623,0;3.5635,.087,0;5.0578,-1.2501,0;4.519,.3991,0;3.3503,-.8953,0;1.3131,.9519,0;;-.3065,.9519,0;10.0132,1.2884,0;10.7871,.1047,0;8.8296,.5145,0;8.6533,-.9811,0;6.7531,-1.605,0;7.7032,-1.293,0;9.8083,.3096,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;9.6034,-.6692,0;8.0152,-2.2431,0;5.803,-1.9169,0;4.7268,1.3773,0;2.3998,-1.2059,0;5.7366,-.1157,0;4.0006,-2.0518,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;9.5239,1.3908,0;10.5026,1.1859,0;10.1157,1.7778,0;10.6847,-.3847,0;10.8896,.5941,0;11.2765,.0023,0;8.7271,.0251,0;8.932,1.0039,0;8.3402,.617,0;8.8093,-1.4562,0;8.4974,-.5061,0;6.9091,-2.08,0;6.5972,-1.1299,0;7.5473,-.818,0;.4999,2.0426,0;2.3692,1.7486,0;9.976,-1.0026,0;8.5046,-2.3456,0;
Duplicates	CHEMBL111694_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111694_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111694_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111694_s0_p0.sdf