CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34990 (11409)

Formula C₂₂H₁₇ClN₂

MW 344.84

InChIKey KBFUQFVFYYBHBT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.13

logP 5.3767

PSA 17.82

MR 101.843

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.99535

PM7_Total_Energy_ev -3568.10707

PM7_Electronic_Energy_ev -30101.15557

PM7_Dipole_Debye 2.56402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.475

PM7_LUMO_Energy_ev -0.445

PM7_COSMO_Area_square_ang 332.46

PM7_COSMO_Volue_cubic_ang 411.06

PM7_Electron_Affinity_ev 0.445

PM7_Ionization_Energy_ev 9.475

PM7_Energy_Gap_ev 9.03

PM7_Global_Hardness_ev 4.515

PM7_Global_Softness_ev 0.22148394241417496

PM7_Chemical_Potential_ev -4.96

PM7_Electronigativity_ev 4.96

PM7_Back_Donation_Energy_ev -1.12875

PM7_Electrophilicity_ev 2.7244296788482836

OPENEYE_Name 1-[(2-chlorophenyl)-diphenyl-methyl]pyrazole

SMILES c1ccc(cc1)C(c2ccccc2)(c3ccccc3Cl)n4cccn4

Canonical_SMILES Clc1ccccc1C(n1cccn1)(c1ccccc1)c1ccccc1

InChI 1/C22H17ClN2/c23-21-15-8-7-14-20(21)22(25-17-9-16-24-25,18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-17H

InChI_3D 1S/C22H17ClN2/c23-21-15-8-7-14-20(21)22(25-17-9-16-24-25,18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-17H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,15,9,10,11,12,13,14,16,17,18,19,20,21,22,25,23,24/E:(1,2)(3,4,5,6)(10,11,12,13)(18,19)/rA:42nCCCCCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;;s15;d15;d9s10;d11s12;d13;d14s20;s18s19s20;d16;s17s22s23;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:6.5564,2.6473,0;4.1354,-2.0877,0;6.3499,1.6688,0;5.8161,3.3196,0;3.1569,-1.8813,0;4.8078,-1.3475,0;2.8082,4.851,0;1.8315,5.066,0;5.3935,1.3595,0;4.8597,3.0103,0;2.8476,-.9248,0;4.4985,-.391,0;3.1158,3.8994,0;1.1557,4.3219,0;;-.3065,.9518,0;1.0015,0,0;4.6435,2.0287,0;3.5169,-.1749,0;2.44,3.1554,0;1.4565,3.3628,0;2.9784,1.4902,0;.5008,1.5426,0;1.3133,.9518,0;.7841,2.6226,0;7.0321,2.8011,0;4.2893,-2.5635,0;6.7215,1.3342,0;5.9215,3.8084,0;2.8224,-2.2529,0;5.2965,-1.4528,0;3.1443,5.2211,0;1.6798,5.5424,0;5.2903,.8703,0;4.4896,3.3465,0;2.3584,-.8216,0;4.8347,-.0209,0;3.6046,3.7941,0;.6674,4.4294,0;-.2944,-.4041,0;-.7821,1.1061,0;1.2949,-.4049,0;

Duplicates ChEBI34990

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34990.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34990.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34990.sdf

Formula	C₂₂H₁₇ClN₂
MW	344.84
InChIKey	KBFUQFVFYYBHBT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.13
logP	5.3767
PSA	17.82
MR	101.843
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.99535
PM7_Total_Energy_ev	-3568.10707
PM7_Electronic_Energy_ev	-30101.15557
PM7_Dipole_Debye	2.56402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.475
PM7_LUMO_Energy_ev	-0.445
PM7_COSMO_Area_square_ang	332.46
PM7_COSMO_Volue_cubic_ang	411.06
PM7_Electron_Affinity_ev	0.445
PM7_Ionization_Energy_ev	9.475
PM7_Energy_Gap_ev	9.03
PM7_Global_Hardness_ev	4.515
PM7_Global_Softness_ev	0.22148394241417496
PM7_Chemical_Potential_ev	-4.96
PM7_Electronigativity_ev	4.96
PM7_Back_Donation_Energy_ev	-1.12875
PM7_Electrophilicity_ev	2.7244296788482836
OPENEYE_Name	1-[(2-chlorophenyl)-diphenyl-methyl]pyrazole
SMILES	c1ccc(cc1)C(c2ccccc2)(c3ccccc3Cl)n4cccn4
Canonical_SMILES	Clc1ccccc1C(n1cccn1)(c1ccccc1)c1ccccc1
InChI	1/C22H17ClN2/c23-21-15-8-7-14-20(21)22(25-17-9-16-24-25,18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-17H
InChI_3D	1S/C22H17ClN2/c23-21-15-8-7-14-20(21)22(25-17-9-16-24-25,18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-17H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,15,9,10,11,12,13,14,16,17,18,19,20,21,22,25,23,24/E:(1,2)(3,4,5,6)(10,11,12,13)(18,19)/rA:42nCCCCCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;;s15;d15;d9s10;d11s12;d13;d14s20;s18s19s20;d16;s17s22s23;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:6.5564,2.6473,0;4.1354,-2.0877,0;6.3499,1.6688,0;5.8161,3.3196,0;3.1569,-1.8813,0;4.8078,-1.3475,0;2.8082,4.851,0;1.8315,5.066,0;5.3935,1.3595,0;4.8597,3.0103,0;2.8476,-.9248,0;4.4985,-.391,0;3.1158,3.8994,0;1.1557,4.3219,0;;-.3065,.9518,0;1.0015,0,0;4.6435,2.0287,0;3.5169,-.1749,0;2.44,3.1554,0;1.4565,3.3628,0;2.9784,1.4902,0;.5008,1.5426,0;1.3133,.9518,0;.7841,2.6226,0;7.0321,2.8011,0;4.2893,-2.5635,0;6.7215,1.3342,0;5.9215,3.8084,0;2.8224,-2.2529,0;5.2965,-1.4528,0;3.1443,5.2211,0;1.6798,5.5424,0;5.2903,.8703,0;4.4896,3.3465,0;2.3584,-.8216,0;4.8347,-.0209,0;3.6046,3.7941,0;.6674,4.4294,0;-.2944,-.4041,0;-.7821,1.1061,0;1.2949,-.4049,0;
Duplicates	ChEBI34990
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34990.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34990.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34990.sdf