CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15439 (12464)

Formula C₁₈H₂₁FN₂O₂

MW 316.38

InChIKey YGACXVRLDHEXKY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 2.8941

PSA 58.28

MR 85.5936

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.1895

PM7_Total_Energy_ev -3922.42946

PM7_Electronic_Energy_ev -29851.49376

PM7_Dipole_Debye 3.56106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.138

PM7_LUMO_Energy_ev -0.713

PM7_COSMO_Area_square_ang 320.21

PM7_COSMO_Volue_cubic_ang 379.08

PM7_Electron_Affinity_ev 0.713

PM7_Ionization_Energy_ev 9.138

PM7_Energy_Gap_ev 8.425

PM7_Global_Hardness_ev 4.2125

PM7_Global_Softness_ev 0.23738872403560832

PM7_Chemical_Potential_ev -4.9255

PM7_Electronigativity_ev 4.9255

PM7_Back_Donation_Energy_ev -1.053125

PM7_Electrophilicity_ev 2.8795905341246293

OPENEYE_Name 4-[(1~{R})-2-[(5~{S})-6-fluoro-5~{H}-imidazo[1,5-b]isoindol-5-yl]-1-hydroxy-ethyl]cyclohexanol

SMILES c1cc-2c(c(c1)F)C(n3c2cnc3)CC(C4CCC(CC4)O)O

Canonical_SMILES O[C@@H]1CC[C@H](CC1)[C@@H](C[C@@H]1n2cncc2c2c1c(F)ccc2)O

InChI 1/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2

InChI_3D 1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11-,12-,15-,17+/m0/s1

AuxInfo 1/0/N:1,2,3,10,11,12,13,17,4,5,15,16,6,8,14,9,18,7,23,19,20,21,22/E:(4,5)(6,7)/rA:44cCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d6;d3s7;d4s6;;;s10;s11;s7;s10s11;s12s13;s14;s15s17;s4d5;s5s9s14;s16;s18;s8;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s18;s21;s22;/rC:.0051,1.0055,0;.8736,1.5067,0;;3.2838,2.1191,0;4.2422,.8118,0;1.7426,.9967,0;1.7415,-.0079,0;.8635,-.5043,0;2.6984,1.3061,0;7.2323,-3.3399,0;6.9334,-1.6309,0;8.2225,-3.1668,0;7.9236,-1.4577,0;2.6967,-.3194,0;6.5928,-2.5711,0;8.5732,-2.2248,0;4.2119,-1.1951,0;5.0777,-1.6954,0;4.2379,1.8138,0;3.2908,.4981,0;10.0858,-3.1049,0;4.5773,-2.5613,0;.8565,-1.5043,0;-.4273,1.2566,0;.8754,2.0067,0;-.4343,-.2478,0;3.1272,2.5939,0;4.648,.5197,0;6.7985,-3.5885,0;7.4022,-3.8102,0;6.9337,-1.1309,0;6.441,-1.5443,0;8.2208,-3.6668,0;8.7144,-3.2562,0;8.356,-1.2066,0;7.7523,-.988,0;2.493,-.776,0;6.2705,-2.9534,0;8.8943,-1.8416,0;4.462,-.7622,0;3.9617,-1.628,0;5.3279,-1.2625,0;10.5196,-2.8564,0;4.8271,-2.9944,0;

Duplicates DB15439

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15439.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15439.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15439.sdf

Formula	C₁₈H₂₁FN₂O₂
MW	316.38
InChIKey	YGACXVRLDHEXKY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	2.8941
PSA	58.28
MR	85.5936
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.1895
PM7_Total_Energy_ev	-3922.42946
PM7_Electronic_Energy_ev	-29851.49376
PM7_Dipole_Debye	3.56106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.138
PM7_LUMO_Energy_ev	-0.713
PM7_COSMO_Area_square_ang	320.21
PM7_COSMO_Volue_cubic_ang	379.08
PM7_Electron_Affinity_ev	0.713
PM7_Ionization_Energy_ev	9.138
PM7_Energy_Gap_ev	8.425
PM7_Global_Hardness_ev	4.2125
PM7_Global_Softness_ev	0.23738872403560832
PM7_Chemical_Potential_ev	-4.9255
PM7_Electronigativity_ev	4.9255
PM7_Back_Donation_Energy_ev	-1.053125
PM7_Electrophilicity_ev	2.8795905341246293
OPENEYE_Name	4-[(1~{R})-2-[(5~{S})-6-fluoro-5~{H}-imidazo[1,5-b]isoindol-5-yl]-1-hydroxy-ethyl]cyclohexanol
SMILES	c1cc-2c(c(c1)F)C(n3c2cnc3)CC(C4CCC(CC4)O)O
Canonical_SMILES	O[C@@H]1CC[C@H](CC1)[C@@H](C[C@@H]1n2cncc2c2c1c(F)ccc2)O
InChI	1/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2
InChI_3D	1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11-,12-,15-,17+/m0/s1
AuxInfo	1/0/N:1,2,3,10,11,12,13,17,4,5,15,16,6,8,14,9,18,7,23,19,20,21,22/E:(4,5)(6,7)/rA:44cCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d6;d3s7;d4s6;;;s10;s11;s7;s10s11;s12s13;s14;s15s17;s4d5;s5s9s14;s16;s18;s8;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s18;s21;s22;/rC:.0051,1.0055,0;.8736,1.5067,0;;3.2838,2.1191,0;4.2422,.8118,0;1.7426,.9967,0;1.7415,-.0079,0;.8635,-.5043,0;2.6984,1.3061,0;7.2323,-3.3399,0;6.9334,-1.6309,0;8.2225,-3.1668,0;7.9236,-1.4577,0;2.6967,-.3194,0;6.5928,-2.5711,0;8.5732,-2.2248,0;4.2119,-1.1951,0;5.0777,-1.6954,0;4.2379,1.8138,0;3.2908,.4981,0;10.0858,-3.1049,0;4.5773,-2.5613,0;.8565,-1.5043,0;-.4273,1.2566,0;.8754,2.0067,0;-.4343,-.2478,0;3.1272,2.5939,0;4.648,.5197,0;6.7985,-3.5885,0;7.4022,-3.8102,0;6.9337,-1.1309,0;6.441,-1.5443,0;8.2208,-3.6668,0;8.7144,-3.2562,0;8.356,-1.2066,0;7.7523,-.988,0;2.493,-.776,0;6.2705,-2.9534,0;8.8943,-1.8416,0;4.462,-.7622,0;3.9617,-1.628,0;5.3279,-1.2625,0;10.5196,-2.8564,0;4.8271,-2.9944,0;
Duplicates	DB15439
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15439.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15439.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15439.sdf