CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08186 (7754)

Formula C₁₃H₁₃NO

MW 199.25

InChIKey HCYQBFAGILCNRB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 2.78

logP 2.7805

PSA 22

MR 63.105

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.70621

PM7_Total_Energy_ev -2252.89499

PM7_Electronic_Energy_ev -13441.26146

PM7_Dipole_Debye 6.35742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.411

PM7_LUMO_Energy_ev -0.57

PM7_COSMO_Area_square_ang 245.29

PM7_COSMO_Volue_cubic_ang 251.03

PM7_Electron_Affinity_ev 0.57

PM7_Ionization_Energy_ev 8.411

PM7_Energy_Gap_ev 7.841

PM7_Global_Hardness_ev 3.9205

PM7_Global_Softness_ev 0.255069506440505

PM7_Chemical_Potential_ev -4.4905

PM7_Electronigativity_ev 4.4905

PM7_Back_Donation_Energy_ev -0.980125

PM7_Electrophilicity_ev 2.57168604132126

OPENEYE_Name (~{E})-4-(1-methylindol-3-yl)but-3-en-2-one

SMILES c1ccc2c(c1)c(cn2C)C=CC(=O)C

Canonical_SMILES CC(=O)/C=C/c1cn(c2c1cccc2)C

InChI 1/C13H13NO/c1-10(15)7-8-11-9-14(2)13-6-4-3-5-12(11)13/h3-9H,1-2H3

InChI_3D 1S/C13H13NO/c1-10(15)7-8-11-9-14(2)13-6-4-3-5-12(11)13/h3-9H,1-2H3/b8-7+

AuxInfo 1/0/N:12,13,1,2,3,4,10,9,5,11,7,6,8,14,15/rA:28nCCCCCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;w9;s10;s11;;s5s8s13;d11;s1;s2;s3;s4;s5;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;3.9809,-1.4715,0;4.2899,-2.4226,0;5.268,-2.6306,0;3.0028,2.268,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.6682,-1.6351,0;4.3155,-1.1,0;5.372,-2.1415,0;5.164,-3.1196,0;5.7571,-2.7345,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;

Duplicates DB08186

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08186.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08186.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08186.sdf

Formula	C₁₃H₁₃NO
MW	199.25
InChIKey	HCYQBFAGILCNRB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	2.78
logP	2.7805
PSA	22
MR	63.105
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.70621
PM7_Total_Energy_ev	-2252.89499
PM7_Electronic_Energy_ev	-13441.26146
PM7_Dipole_Debye	6.35742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.411
PM7_LUMO_Energy_ev	-0.57
PM7_COSMO_Area_square_ang	245.29
PM7_COSMO_Volue_cubic_ang	251.03
PM7_Electron_Affinity_ev	0.57
PM7_Ionization_Energy_ev	8.411
PM7_Energy_Gap_ev	7.841
PM7_Global_Hardness_ev	3.9205
PM7_Global_Softness_ev	0.255069506440505
PM7_Chemical_Potential_ev	-4.4905
PM7_Electronigativity_ev	4.4905
PM7_Back_Donation_Energy_ev	-0.980125
PM7_Electrophilicity_ev	2.57168604132126
OPENEYE_Name	(~{E})-4-(1-methylindol-3-yl)but-3-en-2-one
SMILES	c1ccc2c(c1)c(cn2C)C=CC(=O)C
Canonical_SMILES	CC(=O)/C=C/c1cn(c2c1cccc2)C
InChI	1/C13H13NO/c1-10(15)7-8-11-9-14(2)13-6-4-3-5-12(11)13/h3-9H,1-2H3
InChI_3D	1S/C13H13NO/c1-10(15)7-8-11-9-14(2)13-6-4-3-5-12(11)13/h3-9H,1-2H3/b8-7+
AuxInfo	1/0/N:12,13,1,2,3,4,10,9,5,11,7,6,8,14,15/rA:28nCCCCCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;w9;s10;s11;;s5s8s13;d11;s1;s2;s3;s4;s5;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;3.9809,-1.4715,0;4.2899,-2.4226,0;5.268,-2.6306,0;3.0028,2.268,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.6682,-1.6351,0;4.3155,-1.1,0;5.372,-2.1415,0;5.164,-3.1196,0;5.7571,-2.7345,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;
Duplicates	DB08186
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08186.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08186.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08186.sdf