CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111697_s0_p0 (12769)

Formula C₁₇H₂₆Cl₂N₄O₂

MW 389.32

InChIKey XOVQKTDCYQAFMK-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 2.727

PSA 77.91

MR 110.538

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.92497

PM7_Total_Energy_ev -4307.67493

PM7_Electronic_Energy_ev -36661.91342

PM7_Dipole_Debye 3.95984

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.806

PM7_LUMO_Energy_ev -0.556

PM7_COSMO_Area_square_ang 368.25

PM7_COSMO_Volue_cubic_ang 470.78

PM7_Electron_Affinity_ev 0.556

PM7_Ionization_Energy_ev 8.806

PM7_Energy_Gap_ev 8.25

PM7_Global_Hardness_ev 4.125

PM7_Global_Softness_ev 0.24242424242424243

PM7_Chemical_Potential_ev -4.681

PM7_Electronigativity_ev 4.681

PM7_Back_Donation_Energy_ev -1.03125

PM7_Electrophilicity_ev 2.6559710303030304

OPENEYE_Name (2~{R})-1-(~{tert}-butylamino)-3-[[(5~{R})-2-(2,6-dichloroanilino)-4,5-dihydro-1~{H}-imidazol-5-yl]methoxy]propan-2-ol

SMILES c1cc(c(c(c1)Cl)NC2=NCC(N2)COCC(CNC(C)(C)C)O)Cl

Canonical_SMILES O[C@@H](COC[C@H]1CN=C(N1)Nc1c(Cl)cccc1Cl)CNC(C)(C)C

InChI 1/C17H26Cl2N4O2/c1-17(2,3)21-8-12(24)10-25-9-11-7-20-16(22-11)23-15-13(18)5-4-6-14(15)19/h4-6,11-12,21,24H,7-10H2,1-3H3,(H2,20,22,23)/f/h22-23H

InChI_3D 1S/C17H26Cl2N4O2/c1-17(2,3)21-8-12(24)10-25-9-11-7-20-16(22-11)23-15-13(18)5-4-6-14(15)19/h4-6,11-12,21,24H,7-10H2,1-3H3,(H2,20,22,23)/t11-,12-/m1/s1

AuxInfo 1/1/N:10,11,12,1,2,3,8,14,13,15,9,16,5,6,4,7,17,24,25,18,21,19,20,22,23/E:(1,2,3)(5,6)(13,14)(18,19)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;;;;s9;;;s14s15;s10s11s12;d7s8;s7s9;s4s7;s14s17;s16;s13s15;s5;s6;s1;s2;s3;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s20;s21;s22;/rC:4.5011,-.7475,0;4.7046,.2316,0;3.5456,-1.0597,0;3.0068,.5895,0;3.9623,.9017,0;2.7936,-.3927,0;1.3131,.9519,0;;-.3065,.9519,0;-5.24,5.325,0;-4.1404,6.2143,0;-4.3507,4.2254,0;-1.2203,.5457,0;-2.845,4.2009,0;-2.0326,2.3733,0;-2.4388,3.2871,0;-4.2456,5.2199,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-3.2511,5.1147,0;-1.525,3.6933,0;-1.6265,1.4595,0;4.1701,1.8799,0;1.8431,-.7033,0;4.8737,-1.0809,0;5.1799,.3869,0;3.4439,-1.5492,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;-5.2926,4.8278,0;-5.1875,5.8223,0;-5.7373,5.3776,0;-4.6376,6.2669,0;-3.6432,6.1618,0;-4.0878,6.7116,0;-3.8535,4.1729,0;-4.848,4.278,0;-4.4033,3.7282,0;-1.6772,.3427,0;-1.0172,.0888,0;-3.3019,3.9979,0;-2.3881,4.404,0;-1.5757,2.5764,0;-2.4895,2.1703,0;-2.8957,3.0841,0;.4999,2.0426,0;2.3692,1.7486,0;-2.957,5.5191,0;-1.4724,4.1905,0;

Duplicates CHEMBL111697_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111697_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111697_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111697_s0_p0.sdf

Formula	C₁₇H₂₆Cl₂N₄O₂
MW	389.32
InChIKey	XOVQKTDCYQAFMK-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	2.727
PSA	77.91
MR	110.538
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.92497
PM7_Total_Energy_ev	-4307.67493
PM7_Electronic_Energy_ev	-36661.91342
PM7_Dipole_Debye	3.95984
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.806
PM7_LUMO_Energy_ev	-0.556
PM7_COSMO_Area_square_ang	368.25
PM7_COSMO_Volue_cubic_ang	470.78
PM7_Electron_Affinity_ev	0.556
PM7_Ionization_Energy_ev	8.806
PM7_Energy_Gap_ev	8.25
PM7_Global_Hardness_ev	4.125
PM7_Global_Softness_ev	0.24242424242424243
PM7_Chemical_Potential_ev	-4.681
PM7_Electronigativity_ev	4.681
PM7_Back_Donation_Energy_ev	-1.03125
PM7_Electrophilicity_ev	2.6559710303030304
OPENEYE_Name	(2~{R})-1-(~{tert}-butylamino)-3-[[(5~{R})-2-(2,6-dichloroanilino)-4,5-dihydro-1~{H}-imidazol-5-yl]methoxy]propan-2-ol
SMILES	c1cc(c(c(c1)Cl)NC2=NCC(N2)COCC(CNC(C)(C)C)O)Cl
Canonical_SMILES	O[C@@H](COC[C@H]1CN=C(N1)Nc1c(Cl)cccc1Cl)CNC(C)(C)C
InChI	1/C17H26Cl2N4O2/c1-17(2,3)21-8-12(24)10-25-9-11-7-20-16(22-11)23-15-13(18)5-4-6-14(15)19/h4-6,11-12,21,24H,7-10H2,1-3H3,(H2,20,22,23)/f/h22-23H
InChI_3D	1S/C17H26Cl2N4O2/c1-17(2,3)21-8-12(24)10-25-9-11-7-20-16(22-11)23-15-13(18)5-4-6-14(15)19/h4-6,11-12,21,24H,7-10H2,1-3H3,(H2,20,22,23)/t11-,12-/m1/s1
AuxInfo	1/1/N:10,11,12,1,2,3,8,14,13,15,9,16,5,6,4,7,17,24,25,18,21,19,20,22,23/E:(1,2,3)(5,6)(13,14)(18,19)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;;;;s9;;;s14s15;s10s11s12;d7s8;s7s9;s4s7;s14s17;s16;s13s15;s5;s6;s1;s2;s3;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s20;s21;s22;/rC:4.5011,-.7475,0;4.7046,.2316,0;3.5456,-1.0597,0;3.0068,.5895,0;3.9623,.9017,0;2.7936,-.3927,0;1.3131,.9519,0;;-.3065,.9519,0;-5.24,5.325,0;-4.1404,6.2143,0;-4.3507,4.2254,0;-1.2203,.5457,0;-2.845,4.2009,0;-2.0326,2.3733,0;-2.4388,3.2871,0;-4.2456,5.2199,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-3.2511,5.1147,0;-1.525,3.6933,0;-1.6265,1.4595,0;4.1701,1.8799,0;1.8431,-.7033,0;4.8737,-1.0809,0;5.1799,.3869,0;3.4439,-1.5492,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;-5.2926,4.8278,0;-5.1875,5.8223,0;-5.7373,5.3776,0;-4.6376,6.2669,0;-3.6432,6.1618,0;-4.0878,6.7116,0;-3.8535,4.1729,0;-4.848,4.278,0;-4.4033,3.7282,0;-1.6772,.3427,0;-1.0172,.0888,0;-3.3019,3.9979,0;-2.3881,4.404,0;-1.5757,2.5764,0;-2.4895,2.1703,0;-2.8957,3.0841,0;.4999,2.0426,0;2.3692,1.7486,0;-2.957,5.5191,0;-1.4724,4.1905,0;
Duplicates	CHEMBL111697_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111697_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111697_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111697_s0_p0.sdf