CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08723 (8346)

Formula C₁₈H₂₀Cl₂N₂O₃

MW 383.27

InChIKey JJDHAOLOHQTGMG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

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 4.37

logP 4.294

PSA 56.85

MR 102.258

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.62237

PM7_Total_Energy_ev -4270.79398

PM7_Electronic_Energy_ev -30129.83553

PM7_Dipole_Debye 5.93307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.815

PM7_LUMO_Energy_ev -1.135

PM7_COSMO_Area_square_ang 401.8

PM7_COSMO_Volue_cubic_ang 434.4

PM7_Electron_Affinity_ev 1.135

PM7_Ionization_Energy_ev 9.815

PM7_Energy_Gap_ev 8.68

PM7_Global_Hardness_ev 4.34

PM7_Global_Softness_ev 0.2304147465437788

PM7_Chemical_Potential_ev -5.475

PM7_Electronigativity_ev 5.475

PM7_Back_Donation_Energy_ev -1.085

PM7_Electrophilicity_ev 3.4534130184331797

OPENEYE_Name 5-[5-[2,6-dichloro-4-(4,5-dihydrooxazol-2-yl)phenoxy]pentyl]-3-methyl-isoxazole

SMILES c1c(cc(c(c1Cl)OCCCCCc2cc(no2)C)Cl)C3=NCCO3

Canonical_SMILES Cc1noc(c1)CCCCCOc1c(Cl)cc(cc1Cl)C1=NCCO1

InChI 1/C18H20Cl2N2O3/c1-12-9-14(25-22-12)5-3-2-4-7-23-17-15(19)10-13(11-16(17)20)18-21-6-8-24-18/h9-11H,2-8H2,1H3

InChI_3D 1S/C18H20Cl2N2O3/c1-12-9-14(25-22-12)5-3-2-4-7-23-17-15(19)10-13(11-16(17)20)18-21-6-8-24-18/h9-11H,2-8H2,1H3

AuxInfo 1/0/N:13,16,15,17,14,11,18,12,3,1,2,8,4,9,6,7,5,10,24,25,20,19,23,22,21/E:(10,11)(15,16)(19,20)/rA:45nCCCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;s1d5;d2s5;s3;d3;s4;;s11;s8;s9;s14;s15;s16;s17;d8;d10s11;s9s19;s10s12;s5s18;s6;s7;s1;s2;s3;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-7.3873,5.0671,0;-5.6913,5.4335,0;;-6.6484,5.7409,0;-6.2219,3.7816,0;-7.179,4.089,0;-5.4732,4.4523,0;1.0015,0,0;-.3065,.9518,0;-6.861,6.718,0;-7.679,8.1184,0;-6.7016,8.3298,0;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;-7.7776,7.1219,0;.5008,1.5426,0;-6.1932,7.4684,0;-6.0136,2.8036,0;-7.9208,3.4185,0;-4.5212,4.1465,0;-7.8634,5.22,0;-5.3219,5.7704,0;-.2944,-.4041,0;-8.179,8.1158,0;-7.7335,8.6155,0;-6.8587,8.8044,0;-6.2464,8.5366,0;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 DB08723

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08723.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08723.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08723.sdf

Formula	C₁₈H₂₀Cl₂N₂O₃
MW	383.27
InChIKey	JJDHAOLOHQTGMG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
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	4.37
logP	4.294
PSA	56.85
MR	102.258
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.62237
PM7_Total_Energy_ev	-4270.79398
PM7_Electronic_Energy_ev	-30129.83553
PM7_Dipole_Debye	5.93307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.815
PM7_LUMO_Energy_ev	-1.135
PM7_COSMO_Area_square_ang	401.8
PM7_COSMO_Volue_cubic_ang	434.4
PM7_Electron_Affinity_ev	1.135
PM7_Ionization_Energy_ev	9.815
PM7_Energy_Gap_ev	8.68
PM7_Global_Hardness_ev	4.34
PM7_Global_Softness_ev	0.2304147465437788
PM7_Chemical_Potential_ev	-5.475
PM7_Electronigativity_ev	5.475
PM7_Back_Donation_Energy_ev	-1.085
PM7_Electrophilicity_ev	3.4534130184331797
OPENEYE_Name	5-[5-[2,6-dichloro-4-(4,5-dihydrooxazol-2-yl)phenoxy]pentyl]-3-methyl-isoxazole
SMILES	c1c(cc(c(c1Cl)OCCCCCc2cc(no2)C)Cl)C3=NCCO3
Canonical_SMILES	Cc1noc(c1)CCCCCOc1c(Cl)cc(cc1Cl)C1=NCCO1
InChI	1/C18H20Cl2N2O3/c1-12-9-14(25-22-12)5-3-2-4-7-23-17-15(19)10-13(11-16(17)20)18-21-6-8-24-18/h9-11H,2-8H2,1H3
InChI_3D	1S/C18H20Cl2N2O3/c1-12-9-14(25-22-12)5-3-2-4-7-23-17-15(19)10-13(11-16(17)20)18-21-6-8-24-18/h9-11H,2-8H2,1H3
AuxInfo	1/0/N:13,16,15,17,14,11,18,12,3,1,2,8,4,9,6,7,5,10,24,25,20,19,23,22,21/E:(10,11)(15,16)(19,20)/rA:45nCCCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;s1d5;d2s5;s3;d3;s4;;s11;s8;s9;s14;s15;s16;s17;d8;d10s11;s9s19;s10s12;s5s18;s6;s7;s1;s2;s3;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-7.3873,5.0671,0;-5.6913,5.4335,0;;-6.6484,5.7409,0;-6.2219,3.7816,0;-7.179,4.089,0;-5.4732,4.4523,0;1.0015,0,0;-.3065,.9518,0;-6.861,6.718,0;-7.679,8.1184,0;-6.7016,8.3298,0;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;-7.7776,7.1219,0;.5008,1.5426,0;-6.1932,7.4684,0;-6.0136,2.8036,0;-7.9208,3.4185,0;-4.5212,4.1465,0;-7.8634,5.22,0;-5.3219,5.7704,0;-.2944,-.4041,0;-8.179,8.1158,0;-7.7335,8.6155,0;-6.8587,8.8044,0;-6.2464,8.5366,0;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	DB08723
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08723.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08723.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08723.sdf