CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6798 (3060)

Formula C₁₄H₁₆ClN₃O

MW 277.75

InChIKey STEPQTYSZVCJPV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 2.7294

PSA 38.13

MR 76.952

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.64901

PM7_Total_Energy_ev -3055.41778

PM7_Electronic_Energy_ev -22242.74842

PM7_Dipole_Debye 3.81153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.58

PM7_LUMO_Energy_ev -0.249

PM7_COSMO_Area_square_ang 275.21

PM7_COSMO_Volue_cubic_ang 340.39

PM7_Electron_Affinity_ev 0.249

PM7_Ionization_Energy_ev 9.58

PM7_Energy_Gap_ev 9.331

PM7_Global_Hardness_ev 4.6655

PM7_Global_Softness_ev 0.2143392991104919

PM7_Chemical_Potential_ev -4.9145

PM7_Electronigativity_ev 4.9145

PM7_Back_Donation_Energy_ev -1.166375

PM7_Electrophilicity_ev 2.5883946254420747

OPENEYE_Name 2-chloro-~{N}-(2,6-dimethylphenyl)-~{N}-(pyrazol-1-ylmethyl)acetamide

SMILES c1cc(c(c(c1)C)N(C(=O)CCl)Cn2cccn2)C

Canonical_SMILES ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1

InChI 1/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3

InChI_3D 1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3

AuxInfo 1/0/N:11,12,1,4,2,3,5,6,13,14,7,8,10,9,19,15,16,17,18/E:(1,2)(5,6)(11,12)/rA:35nCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;d4;s2;d3;d7s8;;s7;s8;s10;;d5;s6s14s15;s9s10s14;d10;s13;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;/rC:6.0073,-.9529,0;6.2194,.0243,0;5.0566,-1.2634,0;;-.3065,.9518,0;1.0015,0,0;5.4733,.698,0;4.3106,-.5897,0;4.5151,.3944,0;3.4256,2.545,0;5.6855,1.6752,0;3.36,-.9002,0;2.6834,3.2152,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;3.2163,1.5672,0;4.377,2.8527,0;1.9411,3.8854,0;6.3784,-1.288,0;6.6954,.1775,0;4.9527,-1.7525,0;-.2944,-.4041,0;-.7821,1.1061,0;1.2949,-.4049,0;6.1741,1.5691,0;5.1969,1.7813,0;5.7916,2.1638,0;3.2048,-.4249,0;3.5153,-1.3755,0;2.8847,-1.0555,0;2.3483,2.8441,0;3.0184,3.5863,0;2.1109,1.7352,0;2.4186,.7837,0;

Duplicates ChEBI6798

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6798.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6798.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6798.sdf

Formula	C₁₄H₁₆ClN₃O
MW	277.75
InChIKey	STEPQTYSZVCJPV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	2.7294
PSA	38.13
MR	76.952
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.64901
PM7_Total_Energy_ev	-3055.41778
PM7_Electronic_Energy_ev	-22242.74842
PM7_Dipole_Debye	3.81153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.58
PM7_LUMO_Energy_ev	-0.249
PM7_COSMO_Area_square_ang	275.21
PM7_COSMO_Volue_cubic_ang	340.39
PM7_Electron_Affinity_ev	0.249
PM7_Ionization_Energy_ev	9.58
PM7_Energy_Gap_ev	9.331
PM7_Global_Hardness_ev	4.6655
PM7_Global_Softness_ev	0.2143392991104919
PM7_Chemical_Potential_ev	-4.9145
PM7_Electronigativity_ev	4.9145
PM7_Back_Donation_Energy_ev	-1.166375
PM7_Electrophilicity_ev	2.5883946254420747
OPENEYE_Name	2-chloro-~{N}-(2,6-dimethylphenyl)-~{N}-(pyrazol-1-ylmethyl)acetamide
SMILES	c1cc(c(c(c1)C)N(C(=O)CCl)Cn2cccn2)C
Canonical_SMILES	ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1
InChI	1/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3
InChI_3D	1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3
AuxInfo	1/0/N:11,12,1,4,2,3,5,6,13,14,7,8,10,9,19,15,16,17,18/E:(1,2)(5,6)(11,12)/rA:35nCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;d4;s2;d3;d7s8;;s7;s8;s10;;d5;s6s14s15;s9s10s14;d10;s13;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;/rC:6.0073,-.9529,0;6.2194,.0243,0;5.0566,-1.2634,0;;-.3065,.9518,0;1.0015,0,0;5.4733,.698,0;4.3106,-.5897,0;4.5151,.3944,0;3.4256,2.545,0;5.6855,1.6752,0;3.36,-.9002,0;2.6834,3.2152,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;3.2163,1.5672,0;4.377,2.8527,0;1.9411,3.8854,0;6.3784,-1.288,0;6.6954,.1775,0;4.9527,-1.7525,0;-.2944,-.4041,0;-.7821,1.1061,0;1.2949,-.4049,0;6.1741,1.5691,0;5.1969,1.7813,0;5.7916,2.1638,0;3.2048,-.4249,0;3.5153,-1.3755,0;2.8847,-1.0555,0;2.3483,2.8441,0;3.0184,3.5863,0;2.1109,1.7352,0;2.4186,.7837,0;
Duplicates	ChEBI6798
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6798.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6798.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6798.sdf