CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185297_p7 (2527072)

Formula C₁₉H₂₁FN₃O₃

MW 358.39

InChIKey XKIAQVQAMMVHRV-KOINLZINNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 1.8882

PSA 90.96

MR 96.4133

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.47503

PM7_Total_Energy_ev -4518.55997

PM7_Electronic_Energy_ev -31684.41898

PM7_Dipole_Debye 7.7265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.093

PM7_LUMO_Energy_ev -3.892

PM7_COSMO_Area_square_ang 390.23

PM7_COSMO_Volue_cubic_ang 417.74

PM7_Electron_Affinity_ev 3.892

PM7_Ionization_Energy_ev 11.093

PM7_Energy_Gap_ev 7.201

PM7_Global_Hardness_ev 3.6005

PM7_Global_Softness_ev 0.2777392028884877

PM7_Chemical_Potential_ev -7.4925

PM7_Electronigativity_ev 7.4925

PM7_Back_Donation_Energy_ev -0.900125

PM7_Electrophilicity_ev 7.79580006249132

OPENEYE_Name [2-fluoro-4-[2-(hydroxyamino)-2-oxo-ethoxy]phenyl]methyl-[2-(1~{H}-indol-3-yl)ethyl]ammonium

SMILES c1ccc2c(c1)c(c[nH]2)CC[NH2+]Cc3ccc(cc3F)OCC(=O)NO

Canonical_SMILES ONC(=O)COc1ccc(c(c1)F)C[NH2+]CCc1c[nH]c2c1cccc2

InChI 1/C19H20FN3O3/c20-17-9-15(26-12-19(24)23-25)6-5-14(17)10-21-8-7-13-11-22-18-4-2-1-3-16(13)18/h1-6,9,11,21-22,25H,7-8,10,12H2,(H,23,24)/p+1/fC19H21FN3O3/h21,23H/q+1

InChI_3D 1S/C19H20FN3O3/c20-17-9-15(26-12-19(24)23-25)6-5-14(17)10-21-8-7-13-11-22-18-4-2-1-3-16(13)18/h1-6,9,11,21-22,25H,7-8,10,12H2,(H,23,24)/p+1

AuxInfo 1/1/N:1,2,3,5,4,6,16,19,7,17,8,18,11,10,13,9,14,12,15,26,22,20,21,23,24,25/F:m/rA:47nCCCCCCCCCCCCCCCCCCCNNN+OOOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4;d8s9;d5s9;s6d7;s7d10;;s11;s10;s15;s16;s8s12;s15;s17s19;d15;s21;s13s18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s24;s22;/rC:;0,1.0058,0;.868,-.4978,0;3.5638,-5.8128,0;.868,1.5138,0;3.8727,-6.764,0;5.5245,-6.2327,0;3.2858,.5023,0;1.736,-.0012,0;4.2387,-5.0679,0;2.6938,-.3125,0;1.736,1.0058,0;4.8497,-6.9777,0;5.2224,-5.274,0;7.1089,-8.3546,0;3.0028,-1.2636,0;3.9297,-4.1168,0;6.1317,-8.1423,0;3.3117,-2.2146,0;2.6938,1.3169,0;7.7813,-7.6144,0;3.6207,-3.1657,0;7.4137,-9.307,0;8.7585,-7.8267,0;5.1545,-7.9301,0;5.8938,-4.5329,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;3.0749,-5.7081,0;.868,2.0138,0;3.5371,-7.1345,0;6.013,-6.3395,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.4541,-4.2713,0;4.4052,-3.9623,0;6.0255,-8.6309,0;6.2378,-7.6537,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;7.6289,-7.1382,0;3.1452,-3.3202,0;9.0947,-7.4566,0;4.0962,-3.0112,0;

Duplicates CHEMBL5185297_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185297_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185297_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185297_p7.sdf

Formula	C₁₉H₂₁FN₃O₃
MW	358.39
InChIKey	XKIAQVQAMMVHRV-KOINLZINNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	1.8882
PSA	90.96
MR	96.4133
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.47503
PM7_Total_Energy_ev	-4518.55997
PM7_Electronic_Energy_ev	-31684.41898
PM7_Dipole_Debye	7.7265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.093
PM7_LUMO_Energy_ev	-3.892
PM7_COSMO_Area_square_ang	390.23
PM7_COSMO_Volue_cubic_ang	417.74
PM7_Electron_Affinity_ev	3.892
PM7_Ionization_Energy_ev	11.093
PM7_Energy_Gap_ev	7.201
PM7_Global_Hardness_ev	3.6005
PM7_Global_Softness_ev	0.2777392028884877
PM7_Chemical_Potential_ev	-7.4925
PM7_Electronigativity_ev	7.4925
PM7_Back_Donation_Energy_ev	-0.900125
PM7_Electrophilicity_ev	7.79580006249132
OPENEYE_Name	[2-fluoro-4-[2-(hydroxyamino)-2-oxo-ethoxy]phenyl]methyl-[2-(1~{H}-indol-3-yl)ethyl]ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CC[NH2+]Cc3ccc(cc3F)OCC(=O)NO
Canonical_SMILES	ONC(=O)COc1ccc(c(c1)F)C[NH2+]CCc1c[nH]c2c1cccc2
InChI	1/C19H20FN3O3/c20-17-9-15(26-12-19(24)23-25)6-5-14(17)10-21-8-7-13-11-22-18-4-2-1-3-16(13)18/h1-6,9,11,21-22,25H,7-8,10,12H2,(H,23,24)/p+1/fC19H21FN3O3/h21,23H/q+1
InChI_3D	1S/C19H20FN3O3/c20-17-9-15(26-12-19(24)23-25)6-5-14(17)10-21-8-7-13-11-22-18-4-2-1-3-16(13)18/h1-6,9,11,21-22,25H,7-8,10,12H2,(H,23,24)/p+1
AuxInfo	1/1/N:1,2,3,5,4,6,16,19,7,17,8,18,11,10,13,9,14,12,15,26,22,20,21,23,24,25/F:m/rA:47nCCCCCCCCCCCCCCCCCCCNNN+OOOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4;d8s9;d5s9;s6d7;s7d10;;s11;s10;s15;s16;s8s12;s15;s17s19;d15;s21;s13s18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s24;s22;/rC:;0,1.0058,0;.868,-.4978,0;3.5638,-5.8128,0;.868,1.5138,0;3.8727,-6.764,0;5.5245,-6.2327,0;3.2858,.5023,0;1.736,-.0012,0;4.2387,-5.0679,0;2.6938,-.3125,0;1.736,1.0058,0;4.8497,-6.9777,0;5.2224,-5.274,0;7.1089,-8.3546,0;3.0028,-1.2636,0;3.9297,-4.1168,0;6.1317,-8.1423,0;3.3117,-2.2146,0;2.6938,1.3169,0;7.7813,-7.6144,0;3.6207,-3.1657,0;7.4137,-9.307,0;8.7585,-7.8267,0;5.1545,-7.9301,0;5.8938,-4.5329,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;3.0749,-5.7081,0;.868,2.0138,0;3.5371,-7.1345,0;6.013,-6.3395,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.4541,-4.2713,0;4.4052,-3.9623,0;6.0255,-8.6309,0;6.2378,-7.6537,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;7.6289,-7.1382,0;3.1452,-3.3202,0;9.0947,-7.4566,0;4.0962,-3.0112,0;
Duplicates	CHEMBL5185297_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185297_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185297_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185297_p7.sdf