CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183379 (98190)

Formula C₁₁H₁₁ClN₂O

MW 222.67

InChIKey QXLYWPSHWUVDSH-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 3.4722

PSA 37.91

MR 60.0457

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.05177

PM7_Total_Energy_ev -2432.84603

PM7_Electronic_Energy_ev -14429.14746

PM7_Dipole_Debye 3.29247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.982

PM7_LUMO_Energy_ev -0.331

PM7_COSMO_Area_square_ang 240.1

PM7_COSMO_Volue_cubic_ang 256.39

PM7_Electron_Affinity_ev 0.331

PM7_Ionization_Energy_ev 8.982

PM7_Energy_Gap_ev 8.651

PM7_Global_Hardness_ev 4.3255

PM7_Global_Softness_ev 0.2311871459946827

PM7_Chemical_Potential_ev -4.6565

PM7_Electronigativity_ev 4.6565

PM7_Back_Donation_Energy_ev -1.081375

PM7_Electrophilicity_ev 2.5064145474511617

OPENEYE_Name 4-(4-chlorophenoxy)-3,5-dimethyl-1~{H}-pyrazole

SMILES c1cc(ccc1Oc2c(n[nH]c2C)C)Cl

Canonical_SMILES Clc1ccc(cc1)Oc1c(C)n[nH]c1C

InChI 1/C11H11ClN2O/c1-7-11(8(2)14-13-7)15-10-5-3-9(12)4-6-10/h3-6H,1-2H3,(H,13,14)/f/h13H

InChI_3D 1S/C11H11ClN2O/c1-7-11(8(2)14-13-7)15-10-5-3-9(12)4-6-10/h3-6H,1-2H3,(H,13,14)

AuxInfo 1/1/N:10,11,3,4,1,2,8,9,7,5,6,15,12,13,14/E:(1,2)(3,4)(5,6)(7,8)(13,14)/F:11,10,3,4,1,2,9,8,7,5,6,15,13,12,14/E:(3,4)(5,6)/rA:26nCCCCCCCCCCCNNOClHHHHHHHHHHH/rB:;d1;s2;s1d2;;s3d4;s6;d6;s8;s9;d8;s9s12;s5s6;s7;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s13;/rC:-2.9155,-1.433,0;-2.7319,.2922,0;-3.9151,-1.3266,0;-3.7315,.3986,0;-2.329,-.623,0;;-4.3281,-.4103,0;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;1.5883,-.8097,0;.5008,1.5426,0;1.3133,.9518,0;-.5888,-.8082,0;-5.3225,-.3044,0;-2.7121,-1.8898,0;-2.4369,.6959,0;-4.2083,-1.7316,0;-3.9329,.8563,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;1.789,1.1056,0;

Duplicates ChEBI183379

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183379.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183379.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183379.sdf

Formula	C₁₁H₁₁ClN₂O
MW	222.67
InChIKey	QXLYWPSHWUVDSH-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	3.4722
PSA	37.91
MR	60.0457
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.05177
PM7_Total_Energy_ev	-2432.84603
PM7_Electronic_Energy_ev	-14429.14746
PM7_Dipole_Debye	3.29247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.982
PM7_LUMO_Energy_ev	-0.331
PM7_COSMO_Area_square_ang	240.1
PM7_COSMO_Volue_cubic_ang	256.39
PM7_Electron_Affinity_ev	0.331
PM7_Ionization_Energy_ev	8.982
PM7_Energy_Gap_ev	8.651
PM7_Global_Hardness_ev	4.3255
PM7_Global_Softness_ev	0.2311871459946827
PM7_Chemical_Potential_ev	-4.6565
PM7_Electronigativity_ev	4.6565
PM7_Back_Donation_Energy_ev	-1.081375
PM7_Electrophilicity_ev	2.5064145474511617
OPENEYE_Name	4-(4-chlorophenoxy)-3,5-dimethyl-1~{H}-pyrazole
SMILES	c1cc(ccc1Oc2c(n[nH]c2C)C)Cl
Canonical_SMILES	Clc1ccc(cc1)Oc1c(C)n[nH]c1C
InChI	1/C11H11ClN2O/c1-7-11(8(2)14-13-7)15-10-5-3-9(12)4-6-10/h3-6H,1-2H3,(H,13,14)/f/h13H
InChI_3D	1S/C11H11ClN2O/c1-7-11(8(2)14-13-7)15-10-5-3-9(12)4-6-10/h3-6H,1-2H3,(H,13,14)
AuxInfo	1/1/N:10,11,3,4,1,2,8,9,7,5,6,15,12,13,14/E:(1,2)(3,4)(5,6)(7,8)(13,14)/F:11,10,3,4,1,2,9,8,7,5,6,15,13,12,14/E:(3,4)(5,6)/rA:26nCCCCCCCCCCCNNOClHHHHHHHHHHH/rB:;d1;s2;s1d2;;s3d4;s6;d6;s8;s9;d8;s9s12;s5s6;s7;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s13;/rC:-2.9155,-1.433,0;-2.7319,.2922,0;-3.9151,-1.3266,0;-3.7315,.3986,0;-2.329,-.623,0;;-4.3281,-.4103,0;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;1.5883,-.8097,0;.5008,1.5426,0;1.3133,.9518,0;-.5888,-.8082,0;-5.3225,-.3044,0;-2.7121,-1.8898,0;-2.4369,.6959,0;-4.2083,-1.7316,0;-3.9329,.8563,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;1.789,1.1056,0;
Duplicates	ChEBI183379
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183379.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183379.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183379.sdf