CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192925_s0_p7 (2535374)

Formula C₁₆H₂₀ClFN₆O₅

MW 430.82

InChIKey HLJJNNPHQAQLII-BHZHUVCYNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.53

logP -0.3555

PSA 178.36

MR 114.433

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.14893

PM7_Total_Energy_ev -5545.74734

PM7_Electronic_Energy_ev -46316.95568

PM7_Dipole_Debye 23.52873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.697

PM7_LUMO_Energy_ev -7.246

PM7_COSMO_Area_square_ang 371.1

PM7_COSMO_Volue_cubic_ang 448.26

PM7_Electron_Affinity_ev 7.246

PM7_Ionization_Energy_ev 14.697

PM7_Energy_Gap_ev 7.451

PM7_Global_Hardness_ev 3.7255

PM7_Global_Softness_ev 0.2684203462622467

PM7_Chemical_Potential_ev -10.9715

PM7_Electronigativity_ev 10.9715

PM7_Back_Donation_Energy_ev -0.931375

PM7_Electrophilicity_ev 16.155390182525835

OPENEYE_Name [(3~{a}~{S},4~{R},9~{S},10~{a}~{S})-2-azaniumylidene-9-(2-chloro-4-fluoro-benzoyl)oxy-10,10-dihydroxy-4-(hydroxymethyl)-3,3~{a},4,5,8,9-hexahydro-1~{H}-pyrrolo[1,2-c]purin-6-ylidene]ammonium

SMILES c1cc(cc(c1C(=O)OC2CN3C(=[NH2+])NC(C4C3(C2(O)O)NC(=[NH2+])N4)CO)Cl)F

Canonical_SMILES OC[C@@H]1NC(=[NH2])N2[C@@]3([C@H]1NC(=[NH2])N3)C(O)(O)[C@H](C2)OC(=O)c1ccc(cc1Cl)F

InChI 1/C16H18ClFN6O5/c17-8-3-6(18)1-2-7(8)12(26)29-10-4-24-14(20)21-9(5-25)11-15(24,16(10,27)28)23-13(19)22-11/h1-3,9-11,25,27-28H,4-5H2,(H2,20,21)(H3,19,22,23)/p+2/fC16H20ClFN6O5/h21-23H,19-20H2/q+2

InChI_3D 1S/C16H20ClFN6O5/c17-8-3-6(18)1-2-7(8)12(26)29-10-4-24-14(20)21-9(5-25)11-15(24,16(10,27)28)23-13(19)22-11/h1-3,9-11,21-23,25,27-28H,4-5,19-20H2/t9-,10-,11-,15-/m0/s1

AuxInfo 1/1/N:2,1,3,10,16,5,4,6,13,12,11,9,7,8,14,15,29,28,17,18,20,19,21,22,26,23,24,25,27/E:(27,28)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCN+N+NNNNOOOOOFClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s4;;;s10;s11;s11;s12s14;s13;d7;d8;s7s11;s8s13;s7s14;s8s10s14;d9;s15;s15;s16;s9s12;s5;s6;s1;s2;s3;s10;s10;s11;s12;s13;s16;s16;s17;s18;s19;s20;s21;s24;s25;s26;s17;s18;/rC:-4.7901,4.2233,0;-5.743,4.5266,0;-5.2215,6.1815,0;-4.0491,4.9025,0;-5.9625,5.5023,0;-4.261,5.8851,0;1.2097,3.0867,0;-.8675,.4976,0;-3.0963,4.5992,0;-1.6183,2.1708,0;.8636,1.5048,0;-1.215,3.0914,0;.8674,.4976,0;0,2.0102,0;-.2148,2.9922,0;1.465,-1.1472,0;1.7148,3.9498,0;-1.7328,-.0036,0;1.6113,2.17,0;;.2139,2.9879,0;-.8675,1.5026,0;-2.3571,5.2727,0;-.2251,4.7422,0;.7791,3.1026,0;1.8064,-2.0871,0;-2.8825,3.6223,0;-6.9167,5.8015,0;-3.5239,6.5608,0;-4.6825,3.735,0;-6.1116,4.1888,0;-5.3312,6.6693,0;-1.9098,1.7646,0;-2.0528,2.4182,0;1.3201,1.3009,0;-1.1139,3.5811,0;1.3597,.5852,0;1.9349,-.9765,0;.995,-1.3179,0;1.4674,4.3842,0;-1.7321,-.5036,0;2.0997,2.0631,0;0,-.5,0;-.1185,3.3614,0;.2065,4.9947,0;1.0754,2.6998,0;2.2988,-2.1742,0;2.2148,3.9468,0;-2.1662,.2458,0;

Duplicates CHEMBL5192925_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192925_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192925_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192925_s0_p7.sdf

Formula	C₁₆H₂₀ClFN₆O₅
MW	430.82
InChIKey	HLJJNNPHQAQLII-BHZHUVCYNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.53
logP	-0.3555
PSA	178.36
MR	114.433
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.14893
PM7_Total_Energy_ev	-5545.74734
PM7_Electronic_Energy_ev	-46316.95568
PM7_Dipole_Debye	23.52873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.697
PM7_LUMO_Energy_ev	-7.246
PM7_COSMO_Area_square_ang	371.1
PM7_COSMO_Volue_cubic_ang	448.26
PM7_Electron_Affinity_ev	7.246
PM7_Ionization_Energy_ev	14.697
PM7_Energy_Gap_ev	7.451
PM7_Global_Hardness_ev	3.7255
PM7_Global_Softness_ev	0.2684203462622467
PM7_Chemical_Potential_ev	-10.9715
PM7_Electronigativity_ev	10.9715
PM7_Back_Donation_Energy_ev	-0.931375
PM7_Electrophilicity_ev	16.155390182525835
OPENEYE_Name	[(3~{a}~{S},4~{R},9~{S},10~{a}~{S})-2-azaniumylidene-9-(2-chloro-4-fluoro-benzoyl)oxy-10,10-dihydroxy-4-(hydroxymethyl)-3,3~{a},4,5,8,9-hexahydro-1~{H}-pyrrolo[1,2-c]purin-6-ylidene]ammonium
SMILES	c1cc(cc(c1C(=O)OC2CN3C(=[NH2+])NC(C4C3(C2(O)O)NC(=[NH2+])N4)CO)Cl)F
Canonical_SMILES	OC[C@@H]1NC(=[NH2])N2[C@@]3([C@H]1NC(=[NH2])N3)C(O)(O)[C@H](C2)OC(=O)c1ccc(cc1Cl)F
InChI	1/C16H18ClFN6O5/c17-8-3-6(18)1-2-7(8)12(26)29-10-4-24-14(20)21-9(5-25)11-15(24,16(10,27)28)23-13(19)22-11/h1-3,9-11,25,27-28H,4-5H2,(H2,20,21)(H3,19,22,23)/p+2/fC16H20ClFN6O5/h21-23H,19-20H2/q+2
InChI_3D	1S/C16H20ClFN6O5/c17-8-3-6(18)1-2-7(8)12(26)29-10-4-24-14(20)21-9(5-25)11-15(24,16(10,27)28)23-13(19)22-11/h1-3,9-11,21-23,25,27-28H,4-5,19-20H2/t9-,10-,11-,15-/m0/s1
AuxInfo	1/1/N:2,1,3,10,16,5,4,6,13,12,11,9,7,8,14,15,29,28,17,18,20,19,21,22,26,23,24,25,27/E:(27,28)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCN+N+NNNNOOOOOFClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s4;;;s10;s11;s11;s12s14;s13;d7;d8;s7s11;s8s13;s7s14;s8s10s14;d9;s15;s15;s16;s9s12;s5;s6;s1;s2;s3;s10;s10;s11;s12;s13;s16;s16;s17;s18;s19;s20;s21;s24;s25;s26;s17;s18;/rC:-4.7901,4.2233,0;-5.743,4.5266,0;-5.2215,6.1815,0;-4.0491,4.9025,0;-5.9625,5.5023,0;-4.261,5.8851,0;1.2097,3.0867,0;-.8675,.4976,0;-3.0963,4.5992,0;-1.6183,2.1708,0;.8636,1.5048,0;-1.215,3.0914,0;.8674,.4976,0;0,2.0102,0;-.2148,2.9922,0;1.465,-1.1472,0;1.7148,3.9498,0;-1.7328,-.0036,0;1.6113,2.17,0;;.2139,2.9879,0;-.8675,1.5026,0;-2.3571,5.2727,0;-.2251,4.7422,0;.7791,3.1026,0;1.8064,-2.0871,0;-2.8825,3.6223,0;-6.9167,5.8015,0;-3.5239,6.5608,0;-4.6825,3.735,0;-6.1116,4.1888,0;-5.3312,6.6693,0;-1.9098,1.7646,0;-2.0528,2.4182,0;1.3201,1.3009,0;-1.1139,3.5811,0;1.3597,.5852,0;1.9349,-.9765,0;.995,-1.3179,0;1.4674,4.3842,0;-1.7321,-.5036,0;2.0997,2.0631,0;0,-.5,0;-.1185,3.3614,0;.2065,4.9947,0;1.0754,2.6998,0;2.2988,-2.1742,0;2.2148,3.9468,0;-2.1662,.2458,0;
Duplicates	CHEMBL5192925_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192925_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192925_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192925_s0_p7.sdf