CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187823 (2529758)

Formula C₁₉H₁₉NO₂

MW 293.36

InChIKey UCGHLEXLXUAQLD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 3.983

PSA 49.93

MR 86.7847

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.27674

PM7_Total_Energy_ev -3366.93661

PM7_Electronic_Energy_ev -25802.11802

PM7_Dipole_Debye 7.06489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.854

PM7_LUMO_Energy_ev -1.179

PM7_COSMO_Area_square_ang 304.75

PM7_COSMO_Volue_cubic_ang 353.19

PM7_Electron_Affinity_ev 1.179

PM7_Ionization_Energy_ev 8.854

PM7_Energy_Gap_ev 7.675

PM7_Global_Hardness_ev 3.8375

PM7_Global_Softness_ev 0.26058631921824105

PM7_Chemical_Potential_ev -5.0165

PM7_Electronigativity_ev 5.0165

PM7_Back_Donation_Energy_ev -0.959375

PM7_Electrophilicity_ev 3.2788628338762216

OPENEYE_Name 1,6,6-trimethyl-3,7,8,9-tetrahydronaphtho[1,2-g]indole-10,11-dione

SMILES c1cc2c(c3c1-c4c(c(c[nH]4)C)C(=O)C3=O)CCCC2(C)C

Canonical_SMILES O=C1c2c3CCCC(c3ccc2c2c(C1=O)c(C)c[nH]2)(C)C

InChI 1/C19H19NO2/c1-10-9-20-16-12-6-7-13-11(5-4-8-19(13,2)3)15(12)18(22)17(21)14(10)16/h6-7,9,20H,4-5,8H2,1-3H3

InChI_3D 1S/C19H19NO2/c1-10-9-20-16-12-6-7-13-11(5-4-8-19(13,2)3)15(12)18(22)17(21)14(10)16/h6-7,9,20H,4-5,8H2,1-3H3

AuxInfo 1/0/N:17,18,19,14,13,1,2,15,3,9,8,4,7,6,5,10,12,11,16,20,22,21/E:(2,3)/rA:41nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;;s2;s5d7;d3s6;s4d6;s5;s6s11;s8;s13;s14;s7s15;s9;s16;s16;s3s10;d11;d12;s1;s2;s3;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:3.4748,.0023,0;2.6037,-.4989,0;6.0928,2.5162,0;3.4759,1.0071,0;2.6012,1.5123,0;4.349,2.5184,0;1.7371,0,0;1.7358,1.0056,0;5.2187,3.0279,0;4.3477,1.5084,0;2.5967,2.5196,0;3.4743,3.0237,0;.8679,1.5135,0;0,1.0056,0;;.8679,-.4977,0;5.2185,4.0279,0;1.5096,-1.2646,0;-.256,-1.8391,0;6.0915,1.5061,0;1.7301,3.0186,0;3.4755,4.0237,0;3.9075,-.2483,0;2.6036,-.9989,0;6.5267,2.7646,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;-.1701,-.4702,0;-.4925,.0863,0;4.7185,4.0278,0;5.7185,4.028,0;5.2185,4.5279,0;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;.1273,-2.1602,0;-.5771,-2.2224,0;-.6392,-1.518,0;6.4446,1.1521,0;

Duplicates CHEMBL5187823

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187823.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187823.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187823.sdf

Formula	C₁₉H₁₉NO₂
MW	293.36
InChIKey	UCGHLEXLXUAQLD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	3.983
PSA	49.93
MR	86.7847
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.27674
PM7_Total_Energy_ev	-3366.93661
PM7_Electronic_Energy_ev	-25802.11802
PM7_Dipole_Debye	7.06489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.854
PM7_LUMO_Energy_ev	-1.179
PM7_COSMO_Area_square_ang	304.75
PM7_COSMO_Volue_cubic_ang	353.19
PM7_Electron_Affinity_ev	1.179
PM7_Ionization_Energy_ev	8.854
PM7_Energy_Gap_ev	7.675
PM7_Global_Hardness_ev	3.8375
PM7_Global_Softness_ev	0.26058631921824105
PM7_Chemical_Potential_ev	-5.0165
PM7_Electronigativity_ev	5.0165
PM7_Back_Donation_Energy_ev	-0.959375
PM7_Electrophilicity_ev	3.2788628338762216
OPENEYE_Name	1,6,6-trimethyl-3,7,8,9-tetrahydronaphtho[1,2-g]indole-10,11-dione
SMILES	c1cc2c(c3c1-c4c(c(c[nH]4)C)C(=O)C3=O)CCCC2(C)C
Canonical_SMILES	O=C1c2c3CCCC(c3ccc2c2c(C1=O)c(C)c[nH]2)(C)C
InChI	1/C19H19NO2/c1-10-9-20-16-12-6-7-13-11(5-4-8-19(13,2)3)15(12)18(22)17(21)14(10)16/h6-7,9,20H,4-5,8H2,1-3H3
InChI_3D	1S/C19H19NO2/c1-10-9-20-16-12-6-7-13-11(5-4-8-19(13,2)3)15(12)18(22)17(21)14(10)16/h6-7,9,20H,4-5,8H2,1-3H3
AuxInfo	1/0/N:17,18,19,14,13,1,2,15,3,9,8,4,7,6,5,10,12,11,16,20,22,21/E:(2,3)/rA:41nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;;s2;s5d7;d3s6;s4d6;s5;s6s11;s8;s13;s14;s7s15;s9;s16;s16;s3s10;d11;d12;s1;s2;s3;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:3.4748,.0023,0;2.6037,-.4989,0;6.0928,2.5162,0;3.4759,1.0071,0;2.6012,1.5123,0;4.349,2.5184,0;1.7371,0,0;1.7358,1.0056,0;5.2187,3.0279,0;4.3477,1.5084,0;2.5967,2.5196,0;3.4743,3.0237,0;.8679,1.5135,0;0,1.0056,0;;.8679,-.4977,0;5.2185,4.0279,0;1.5096,-1.2646,0;-.256,-1.8391,0;6.0915,1.5061,0;1.7301,3.0186,0;3.4755,4.0237,0;3.9075,-.2483,0;2.6036,-.9989,0;6.5267,2.7646,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;-.1701,-.4702,0;-.4925,.0863,0;4.7185,4.0278,0;5.7185,4.028,0;5.2185,4.5279,0;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;.1273,-2.1602,0;-.5771,-2.2224,0;-.6392,-1.518,0;6.4446,1.1521,0;
Duplicates	CHEMBL5187823
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187823.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187823.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187823.sdf