CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190324 (2532528)

Formula C₁₇H₁₅NO₂

MW 265.31

InChIKey POVBAPLNAAUORZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 3.4233

PSA 42.23

MR 80.0635

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.25253

PM7_Total_Energy_ev -3066.68636

PM7_Electronic_Energy_ev -20986.80745

PM7_Dipole_Debye 5.3883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.611

PM7_LUMO_Energy_ev -0.446

PM7_COSMO_Area_square_ang 294.62

PM7_COSMO_Volue_cubic_ang 318.81

PM7_Electron_Affinity_ev 0.446

PM7_Ionization_Energy_ev 8.611

PM7_Energy_Gap_ev 8.165

PM7_Global_Hardness_ev 4.0825

PM7_Global_Softness_ev 0.2449479485609308

PM7_Chemical_Potential_ev -4.5285

PM7_Electronigativity_ev 4.5285

PM7_Back_Donation_Energy_ev -1.020625

PM7_Electrophilicity_ev 2.511612033067973

OPENEYE_Name (4-hydroxy-3-methyl-phenyl)-(1-methylindol-3-yl)methanone

SMILES c1ccc2c(c1)c(cn2C)C(=O)c3ccc(c(c3)C)O

Canonical_SMILES O=C(c1cn(c2c1cccc2)C)c1ccc(c(c1)C)O

InChI 1/C17H15NO2/c1-11-9-12(7-8-16(11)19)17(20)14-10-18(2)15-6-4-3-5-13(14)15/h3-10,19H,1-2H3

InChI_3D 1S/C17H15NO2/c1-11-9-12(7-8-16(11)19)17(20)14-10-18(2)15-6-4-3-5-13(14)15/h3-10,19H,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,5,4,6,7,8,12,10,9,11,13,14,15,18,20,19/rA:35nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4d7;d8s9;s7;d5s9;s6d12;s10s11;s12;;s8s13s17;d15;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s20;/rC:;0,1.0058,0;.868,-.4978,0;1.5878,-2.5092,0;.868,1.5138,0;.9151,-3.2562,0;2.8771,-3.6702,0;3.2858,.5023,0;1.736,-.0012,0;2.5653,-2.72,0;2.6938,-.3125,0;2.2044,-4.4172,0;1.736,1.0058,0;1.22,-4.2139,0;3.2345,-1.9769,0;2.5162,-5.3673,0;3.0028,2.268,0;2.6938,1.3169,0;4.2126,-2.1848,0;.5509,-4.9571,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;1.434,-2.0334,0;.868,2.0138,0;.4264,-3.1507,0;3.3663,-3.7735,0;3.7858,.5023,0;2.0411,-5.5232,0;2.9913,-5.2114,0;2.6721,-5.8424,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;.0618,-4.8531,0;

Duplicates CHEMBL5190324

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190324.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190324.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190324.sdf

Formula	C₁₇H₁₅NO₂
MW	265.31
InChIKey	POVBAPLNAAUORZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	3.4233
PSA	42.23
MR	80.0635
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.25253
PM7_Total_Energy_ev	-3066.68636
PM7_Electronic_Energy_ev	-20986.80745
PM7_Dipole_Debye	5.3883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.611
PM7_LUMO_Energy_ev	-0.446
PM7_COSMO_Area_square_ang	294.62
PM7_COSMO_Volue_cubic_ang	318.81
PM7_Electron_Affinity_ev	0.446
PM7_Ionization_Energy_ev	8.611
PM7_Energy_Gap_ev	8.165
PM7_Global_Hardness_ev	4.0825
PM7_Global_Softness_ev	0.2449479485609308
PM7_Chemical_Potential_ev	-4.5285
PM7_Electronigativity_ev	4.5285
PM7_Back_Donation_Energy_ev	-1.020625
PM7_Electrophilicity_ev	2.511612033067973
OPENEYE_Name	(4-hydroxy-3-methyl-phenyl)-(1-methylindol-3-yl)methanone
SMILES	c1ccc2c(c1)c(cn2C)C(=O)c3ccc(c(c3)C)O
Canonical_SMILES	O=C(c1cn(c2c1cccc2)C)c1ccc(c(c1)C)O
InChI	1/C17H15NO2/c1-11-9-12(7-8-16(11)19)17(20)14-10-18(2)15-6-4-3-5-13(14)15/h3-10,19H,1-2H3
InChI_3D	1S/C17H15NO2/c1-11-9-12(7-8-16(11)19)17(20)14-10-18(2)15-6-4-3-5-13(14)15/h3-10,19H,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,5,4,6,7,8,12,10,9,11,13,14,15,18,20,19/rA:35nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4d7;d8s9;s7;d5s9;s6d12;s10s11;s12;;s8s13s17;d15;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s20;/rC:;0,1.0058,0;.868,-.4978,0;1.5878,-2.5092,0;.868,1.5138,0;.9151,-3.2562,0;2.8771,-3.6702,0;3.2858,.5023,0;1.736,-.0012,0;2.5653,-2.72,0;2.6938,-.3125,0;2.2044,-4.4172,0;1.736,1.0058,0;1.22,-4.2139,0;3.2345,-1.9769,0;2.5162,-5.3673,0;3.0028,2.268,0;2.6938,1.3169,0;4.2126,-2.1848,0;.5509,-4.9571,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;1.434,-2.0334,0;.868,2.0138,0;.4264,-3.1507,0;3.3663,-3.7735,0;3.7858,.5023,0;2.0411,-5.5232,0;2.9913,-5.2114,0;2.6721,-5.8424,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;.0618,-4.8531,0;
Duplicates	CHEMBL5190324
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190324.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190324.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190324.sdf