CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08719 (8342)

Formula C₁₈H₂₁ClN₂O₃

MW 348.83

InChIKey FCSKOFQQCWLGMV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 3.6406

PSA 56.85

MR 97.248

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.43595

PM7_Total_Energy_ev -4017.40395

PM7_Electronic_Energy_ev -27690.87272

PM7_Dipole_Debye 5.61369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.211

PM7_LUMO_Energy_ev -0.594

PM7_COSMO_Area_square_ang 388.35

PM7_COSMO_Volue_cubic_ang 410.53

PM7_Electron_Affinity_ev 0.594

PM7_Ionization_Energy_ev 9.211

PM7_Energy_Gap_ev 8.617

PM7_Global_Hardness_ev 4.3085

PM7_Global_Softness_ev 0.23209933851688522

PM7_Chemical_Potential_ev -4.9025

PM7_Electronigativity_ev 4.9025

PM7_Back_Donation_Energy_ev -1.077125

PM7_Electrophilicity_ev 2.789196501102472

OPENEYE_Name 5-[5-[2-chloro-4-(4,5-dihydrooxazol-2-yl)phenoxy]pentyl]-3-methyl-isoxazole

SMILES c1cc(c(cc1C2=NCCO2)Cl)OCCCCCc3cc(no3)C

Canonical_SMILES Cc1noc(c1)CCCCCOc1ccc(cc1Cl)C1=NCCO1

InChI 1/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3

InChI_3D 1S/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3

AuxInfo 1/0/N:13,16,15,17,14,1,2,11,18,12,4,3,8,5,9,7,6,10,24,20,19,23,22,21/rA:45nCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;s4;d4;s5;;s11;s8;s9;s14;s15;s16;s17;d8;d10s11;s9s19;s10s12;s6s18;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-5.6815,5.4304,0;-5.4732,4.4523,0;-7.3796,5.0739,0;;-6.6309,5.7446,0;-6.2219,3.7816,0;-7.1789,4.089,0;1.0015,0,0;-.3065,.9518,0;-6.8349,6.7236,0;-7.6406,8.1312,0;-6.6613,8.3339,0;1.5883,-.8097,0;-1.2577,1.2604,0;-2.2089,1.5691,0;-3.1601,1.8777,0;-4.1112,2.1863,0;-5.0624,2.4949,0;1.3133,.9518,0;-7.7479,7.1355,0;.5008,1.5426,0;-6.1605,7.468,0;-6.0136,2.8036,0;-7.9237,3.4218,0;-5.3091,5.7641,0;-4.9978,4.2973,0;-7.8543,5.231,0;-.2944,-.4041,0;-8.1406,8.1329,0;-7.6906,8.6286,0;-6.8142,8.8099,0;-6.2043,8.5367,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-4.2655,1.7107,0;-3.9569,2.6619,0;-5.2167,2.0193,0;-4.9081,2.9705,0;

Duplicates DB08719

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08719.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08719.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08719.sdf

Formula	C₁₈H₂₁ClN₂O₃
MW	348.83
InChIKey	FCSKOFQQCWLGMV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	3.6406
PSA	56.85
MR	97.248
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.43595
PM7_Total_Energy_ev	-4017.40395
PM7_Electronic_Energy_ev	-27690.87272
PM7_Dipole_Debye	5.61369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.211
PM7_LUMO_Energy_ev	-0.594
PM7_COSMO_Area_square_ang	388.35
PM7_COSMO_Volue_cubic_ang	410.53
PM7_Electron_Affinity_ev	0.594
PM7_Ionization_Energy_ev	9.211
PM7_Energy_Gap_ev	8.617
PM7_Global_Hardness_ev	4.3085
PM7_Global_Softness_ev	0.23209933851688522
PM7_Chemical_Potential_ev	-4.9025
PM7_Electronigativity_ev	4.9025
PM7_Back_Donation_Energy_ev	-1.077125
PM7_Electrophilicity_ev	2.789196501102472
OPENEYE_Name	5-[5-[2-chloro-4-(4,5-dihydrooxazol-2-yl)phenoxy]pentyl]-3-methyl-isoxazole
SMILES	c1cc(c(cc1C2=NCCO2)Cl)OCCCCCc3cc(no3)C
Canonical_SMILES	Cc1noc(c1)CCCCCOc1ccc(cc1Cl)C1=NCCO1
InChI	1/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3
InChI_3D	1S/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3
AuxInfo	1/0/N:13,16,15,17,14,1,2,11,18,12,4,3,8,5,9,7,6,10,24,20,19,23,22,21/rA:45nCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;s4;d4;s5;;s11;s8;s9;s14;s15;s16;s17;d8;d10s11;s9s19;s10s12;s6s18;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-5.6815,5.4304,0;-5.4732,4.4523,0;-7.3796,5.0739,0;;-6.6309,5.7446,0;-6.2219,3.7816,0;-7.1789,4.089,0;1.0015,0,0;-.3065,.9518,0;-6.8349,6.7236,0;-7.6406,8.1312,0;-6.6613,8.3339,0;1.5883,-.8097,0;-1.2577,1.2604,0;-2.2089,1.5691,0;-3.1601,1.8777,0;-4.1112,2.1863,0;-5.0624,2.4949,0;1.3133,.9518,0;-7.7479,7.1355,0;.5008,1.5426,0;-6.1605,7.468,0;-6.0136,2.8036,0;-7.9237,3.4218,0;-5.3091,5.7641,0;-4.9978,4.2973,0;-7.8543,5.231,0;-.2944,-.4041,0;-8.1406,8.1329,0;-7.6906,8.6286,0;-6.8142,8.8099,0;-6.2043,8.5367,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-4.2655,1.7107,0;-3.9569,2.6619,0;-5.2167,2.0193,0;-4.9081,2.9705,0;
Duplicates	DB08719
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08719.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08719.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08719.sdf