CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111697_s0_p7 (12770)

Formula C₁₇H₂₈Cl₂N₄O₂

MW 391.34

InChIKey XOVQKTDCYQAFMK-BEGVUCKCNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 1.5241

PSA 93.98

MR 112.758

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 250.34696

PM7_Total_Energy_ev -4320.85131

PM7_Electronic_Energy_ev -36288.87191

PM7_Dipole_Debye 12.48126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.863

PM7_LUMO_Energy_ev -6.289

PM7_COSMO_Area_square_ang 388.85

PM7_COSMO_Volue_cubic_ang 474.18

PM7_Electron_Affinity_ev 6.289

PM7_Ionization_Energy_ev 14.863

PM7_Energy_Gap_ev 8.574

PM7_Global_Hardness_ev 4.287

PM7_Global_Softness_ev 0.2332633543270352

PM7_Chemical_Potential_ev -10.576

PM7_Electronigativity_ev 10.576

PM7_Back_Donation_Energy_ev -1.07175

PM7_Electrophilicity_ev 13.045460228598087

OPENEYE_Name ~{tert}-butyl-[(2~{R})-3-[[(5~{R})-2-(2,6-dichloroanilino)-4,5-dihydro-1~{H}-imidazol-3-ium-5-yl]methoxy]-2-hydroxy-propyl]ammonium

SMILES c1cc(c(c(c1)Cl)NC2=[NH+]CC(N2)COCC(C[NH2+]C(C)(C)C)O)Cl

Canonical_SMILES O[C@H](C[NH2+]C(C)(C)C)COC[C@H]1C[NH]=C(N1)Nc1c(Cl)cccc1Cl

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)/p+2/fC17H28Cl2N4O2/h20-23H/q+2

InChI_3D 1S/C17H27Cl2N4O2/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/h4-6,11-12,20-24H,7-10H2,1-3H3/p+1/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:53cCCCCCCCCCCCCCCCCCN+NNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;s21;/rC:5.0578,-1.2501,0;5.2613,-.271,0;4.1023,-1.5623,0;3.5635,.087,0;4.519,.3991,0;3.3503,-.8953,0;1.3131,.9519,0;;-.3065,.9519,0;-8.3023,-2.602,0;-6.9823,-3.1097,0;-7.7946,-1.2821,0;-1.9057,.2411,0;-5.5609,-1.3835,0;-3.7333,-.5712,0;-4.6471,-.9774,0;-7.3885,-2.1959,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-6.4747,-1.7897,0;-4.2409,-1.8912,0;-2.8195,-.165,0;4.7268,1.3773,0;2.3998,-1.2059,0;5.4304,-1.5835,0;5.7366,-.1157,0;4.0006,-2.0518,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;-8.5053,-2.1451,0;-8.0992,-3.0589,0;-8.7592,-2.8051,0;-7.4392,-3.3127,0;-6.5254,-2.9066,0;-6.7792,-3.5666,0;-8.2515,-1.4851,0;-7.3377,-1.079,0;-7.9977,-.8252,0;-2.1087,.698,0;-1.7026,-.2158,0;-5.7639,-.9266,0;-5.3578,-1.8404,0;-3.5302,-1.0281,0;-3.9363,-.1143,0;-4.8501,-.5205,0;.4999,2.0426,0;2.3692,1.7486,0;-6.6777,-1.3328,0;-4.535,-2.2955,0;1.2948,-.4048,0;-6.2716,-2.2466,0;

Duplicates CHEMBL111697_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111697_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111697_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111697_s0_p7.sdf

Formula	C₁₇H₂₈Cl₂N₄O₂
MW	391.34
InChIKey	XOVQKTDCYQAFMK-BEGVUCKCNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	1.5241
PSA	93.98
MR	112.758
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	250.34696
PM7_Total_Energy_ev	-4320.85131
PM7_Electronic_Energy_ev	-36288.87191
PM7_Dipole_Debye	12.48126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.863
PM7_LUMO_Energy_ev	-6.289
PM7_COSMO_Area_square_ang	388.85
PM7_COSMO_Volue_cubic_ang	474.18
PM7_Electron_Affinity_ev	6.289
PM7_Ionization_Energy_ev	14.863
PM7_Energy_Gap_ev	8.574
PM7_Global_Hardness_ev	4.287
PM7_Global_Softness_ev	0.2332633543270352
PM7_Chemical_Potential_ev	-10.576
PM7_Electronigativity_ev	10.576
PM7_Back_Donation_Energy_ev	-1.07175
PM7_Electrophilicity_ev	13.045460228598087
OPENEYE_Name	~{tert}-butyl-[(2~{R})-3-[[(5~{R})-2-(2,6-dichloroanilino)-4,5-dihydro-1~{H}-imidazol-3-ium-5-yl]methoxy]-2-hydroxy-propyl]ammonium
SMILES	c1cc(c(c(c1)Cl)NC2=[NH+]CC(N2)COCC(C[NH2+]C(C)(C)C)O)Cl
Canonical_SMILES	O[C@H](C[NH2+]C(C)(C)C)COC[C@H]1C[NH]=C(N1)Nc1c(Cl)cccc1Cl
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)/p+2/fC17H28Cl2N4O2/h20-23H/q+2
InChI_3D	1S/C17H27Cl2N4O2/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/h4-6,11-12,20-24H,7-10H2,1-3H3/p+1/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:53cCCCCCCCCCCCCCCCCCN+NNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;s21;/rC:5.0578,-1.2501,0;5.2613,-.271,0;4.1023,-1.5623,0;3.5635,.087,0;4.519,.3991,0;3.3503,-.8953,0;1.3131,.9519,0;;-.3065,.9519,0;-8.3023,-2.602,0;-6.9823,-3.1097,0;-7.7946,-1.2821,0;-1.9057,.2411,0;-5.5609,-1.3835,0;-3.7333,-.5712,0;-4.6471,-.9774,0;-7.3885,-2.1959,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-6.4747,-1.7897,0;-4.2409,-1.8912,0;-2.8195,-.165,0;4.7268,1.3773,0;2.3998,-1.2059,0;5.4304,-1.5835,0;5.7366,-.1157,0;4.0006,-2.0518,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;-8.5053,-2.1451,0;-8.0992,-3.0589,0;-8.7592,-2.8051,0;-7.4392,-3.3127,0;-6.5254,-2.9066,0;-6.7792,-3.5666,0;-8.2515,-1.4851,0;-7.3377,-1.079,0;-7.9977,-.8252,0;-2.1087,.698,0;-1.7026,-.2158,0;-5.7639,-.9266,0;-5.3578,-1.8404,0;-3.5302,-1.0281,0;-3.9363,-.1143,0;-4.8501,-.5205,0;.4999,2.0426,0;2.3692,1.7486,0;-6.6777,-1.3328,0;-4.535,-2.2955,0;1.2948,-.4048,0;-6.2716,-2.2466,0;
Duplicates	CHEMBL111697_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111697_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111697_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111697_s0_p7.sdf