CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111252 (12236)

Formula C₁₇H₁₉Cl₂N₅O₂

MW 396.28

InChIKey SPGRSSKFZLJNIU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 4.2721

PSA 78.86

MR 99.769

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.27721

PM7_Total_Energy_ev -4396.37189

PM7_Electronic_Energy_ev -31317.7784

PM7_Dipole_Debye 4.61082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.814

PM7_LUMO_Energy_ev -1.208

PM7_COSMO_Area_square_ang 413.1

PM7_COSMO_Volue_cubic_ang 448.33

PM7_Electron_Affinity_ev 1.208

PM7_Ionization_Energy_ev 9.814

PM7_Energy_Gap_ev 8.606

PM7_Global_Hardness_ev 4.303

PM7_Global_Softness_ev 0.23239600278875203

PM7_Chemical_Potential_ev -5.511

PM7_Electronigativity_ev 5.511

PM7_Back_Donation_Energy_ev -1.07575

PM7_Electrophilicity_ev 3.5290635603067626

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

SMILES c1c(cc(c(c1Cl)OCCCCCc2cc(no2)C)Cl)c3nnn(n3)C

Canonical_SMILES Cc1noc(c1)CCCCCOc1c(Cl)cc(cc1Cl)c1nnn(n1)C

InChI 1/C17H19Cl2N5O2/c1-11-8-13(26-22-11)6-4-3-5-7-25-16-14(18)9-12(10-15(16)19)17-20-23-24(2)21-17/h8-10H,3-7H2,1-2H3

InChI_3D 1S/C17H19Cl2N5O2/c1-11-8-13(26-22-11)6-4-3-5-7-25-16-14(18)9-12(10-15(16)19)17-20-23-24(2)21-17/h8-10H,3-7H2,1-2H3

AuxInfo 1/0/N:11,12,15,14,16,13,17,3,1,2,8,4,9,6,7,5,10,25,26,19,20,18,21,22,24,23/E:(9,10)(14,15)(18,19)/rA:45nCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;s1d5;d2s5;s3;d3;s4;s8;;s9;s13;s14;s15;s16;d8;s10;d10;d19;s12s20s21;s9s18;s5s17;s6;s7;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:-5.6815,5.4304,0;-7.3796,5.0739,0;;-6.6309,5.7446,0;-6.2219,3.7816,0;-5.4732,4.4523,0;-7.1789,4.089,0;1.0015,0,0;-.3065,.9518,0;-6.8349,6.7236,0;1.5883,-.8097,0;-8.3778,8.8034,0;-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;-6.1605,7.462,0;-7.7485,7.1313,0;-6.6574,8.3315,0;-7.6386,8.13,0;.5008,1.5426,0;-6.0136,2.8036,0;-4.5225,4.1423,0;-7.9237,3.4218,0;-5.3091,5.7641,0;-7.8543,5.231,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-8.7145,8.4338,0;-8.041,9.173,0;-8.7474,9.1402,0;-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 CHEMBL111252

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111252.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111252.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111252.sdf

Formula	C₁₇H₁₉Cl₂N₅O₂
MW	396.28
InChIKey	SPGRSSKFZLJNIU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	4.2721
PSA	78.86
MR	99.769
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.27721
PM7_Total_Energy_ev	-4396.37189
PM7_Electronic_Energy_ev	-31317.7784
PM7_Dipole_Debye	4.61082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.814
PM7_LUMO_Energy_ev	-1.208
PM7_COSMO_Area_square_ang	413.1
PM7_COSMO_Volue_cubic_ang	448.33
PM7_Electron_Affinity_ev	1.208
PM7_Ionization_Energy_ev	9.814
PM7_Energy_Gap_ev	8.606
PM7_Global_Hardness_ev	4.303
PM7_Global_Softness_ev	0.23239600278875203
PM7_Chemical_Potential_ev	-5.511
PM7_Electronigativity_ev	5.511
PM7_Back_Donation_Energy_ev	-1.07575
PM7_Electrophilicity_ev	3.5290635603067626
OPENEYE_Name	5-[5-[2,6-dichloro-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]-3-methyl-isoxazole
SMILES	c1c(cc(c(c1Cl)OCCCCCc2cc(no2)C)Cl)c3nnn(n3)C
Canonical_SMILES	Cc1noc(c1)CCCCCOc1c(Cl)cc(cc1Cl)c1nnn(n1)C
InChI	1/C17H19Cl2N5O2/c1-11-8-13(26-22-11)6-4-3-5-7-25-16-14(18)9-12(10-15(16)19)17-20-23-24(2)21-17/h8-10H,3-7H2,1-2H3
InChI_3D	1S/C17H19Cl2N5O2/c1-11-8-13(26-22-11)6-4-3-5-7-25-16-14(18)9-12(10-15(16)19)17-20-23-24(2)21-17/h8-10H,3-7H2,1-2H3
AuxInfo	1/0/N:11,12,15,14,16,13,17,3,1,2,8,4,9,6,7,5,10,25,26,19,20,18,21,22,24,23/E:(9,10)(14,15)(18,19)/rA:45nCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;s1d5;d2s5;s3;d3;s4;s8;;s9;s13;s14;s15;s16;d8;s10;d10;d19;s12s20s21;s9s18;s5s17;s6;s7;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:-5.6815,5.4304,0;-7.3796,5.0739,0;;-6.6309,5.7446,0;-6.2219,3.7816,0;-5.4732,4.4523,0;-7.1789,4.089,0;1.0015,0,0;-.3065,.9518,0;-6.8349,6.7236,0;1.5883,-.8097,0;-8.3778,8.8034,0;-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;-6.1605,7.462,0;-7.7485,7.1313,0;-6.6574,8.3315,0;-7.6386,8.13,0;.5008,1.5426,0;-6.0136,2.8036,0;-4.5225,4.1423,0;-7.9237,3.4218,0;-5.3091,5.7641,0;-7.8543,5.231,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-8.7145,8.4338,0;-8.041,9.173,0;-8.7474,9.1402,0;-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	CHEMBL111252
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111252.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111252.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111252.sdf