CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110791 (11678)

Formula C₁₄H₁₇NO₄

MW 263.29

InChIKey GUNCHEJXIUJSTD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.68

logP 1.6081

PSA 68.53

MR 70.0948

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.91849

PM7_Total_Energy_ev -3315.57164

PM7_Electronic_Energy_ev -22722.02702

PM7_Dipole_Debye 4.56891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.429

PM7_LUMO_Energy_ev -1.585

PM7_COSMO_Area_square_ang 280.27

PM7_COSMO_Volue_cubic_ang 311.91

PM7_Electron_Affinity_ev 1.585

PM7_Ionization_Energy_ev 9.429

PM7_Energy_Gap_ev 7.844

PM7_Global_Hardness_ev 3.922

PM7_Global_Softness_ev 0.25497195308516063

PM7_Chemical_Potential_ev -5.507

PM7_Electronigativity_ev 5.507

PM7_Back_Donation_Energy_ev -0.9805

PM7_Electrophilicity_ev 3.866273457419684

OPENEYE_Name 3-(hydroxymethyl)-5-methoxy-2-methyl-1-propyl-indole-4,7-dione

SMILES c12c(c(n(c1C(=O)C=C(C2=O)OC)CCC)C)CO

Canonical_SMILES CCCn1c2C(=O)C=C(C(=O)c2c(c1C)CO)OC

InChI 1/C14H17NO4/c1-4-5-15-8(2)9(7-16)12-13(15)10(17)6-11(19-3)14(12)18/h6,16H,4-5,7H2,1-3H3

InChI_3D 1S/C14H17NO4/c1-4-5-15-8(2)9(7-16)12-13(15)10(17)6-11(19-3)14(12)18/h6,16H,4-5,7H2,1-3H3

AuxInfo 1/0/N:10,9,11,13,14,5,12,4,2,7,8,1,3,6,15,18,17,16,19/rA:36nCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s1;s3s5;d5s6;s4;;;s2;s10;s13;s3s4s14;d6;d7;s12;s8s11;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s18;/rC:1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;;4.2858,.5024,0;3.6208,4.1701,0;-.8639,-1.5013,0;3.0028,-1.2636,0;3.3118,3.219,0;3.0028,2.268,0;2.6938,1.3169,0;.8675,-1.4978,0;.868,2.5138,0;3.3117,-2.2146,0;-.8653,-.5013,0;-.4337,1.2545,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7753,4.6456,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8363,3.3735,0;3.7873,3.0645,0;2.5273,2.4225,0;3.4783,2.1135,0;3.8008,-2.3186,0;

Duplicates CHEMBL110791

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110791.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110791.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110791.sdf

Formula	C₁₄H₁₇NO₄
MW	263.29
InChIKey	GUNCHEJXIUJSTD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.68
logP	1.6081
PSA	68.53
MR	70.0948
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.91849
PM7_Total_Energy_ev	-3315.57164
PM7_Electronic_Energy_ev	-22722.02702
PM7_Dipole_Debye	4.56891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.429
PM7_LUMO_Energy_ev	-1.585
PM7_COSMO_Area_square_ang	280.27
PM7_COSMO_Volue_cubic_ang	311.91
PM7_Electron_Affinity_ev	1.585
PM7_Ionization_Energy_ev	9.429
PM7_Energy_Gap_ev	7.844
PM7_Global_Hardness_ev	3.922
PM7_Global_Softness_ev	0.25497195308516063
PM7_Chemical_Potential_ev	-5.507
PM7_Electronigativity_ev	5.507
PM7_Back_Donation_Energy_ev	-0.9805
PM7_Electrophilicity_ev	3.866273457419684
OPENEYE_Name	3-(hydroxymethyl)-5-methoxy-2-methyl-1-propyl-indole-4,7-dione
SMILES	c12c(c(n(c1C(=O)C=C(C2=O)OC)CCC)C)CO
Canonical_SMILES	CCCn1c2C(=O)C=C(C(=O)c2c(c1C)CO)OC
InChI	1/C14H17NO4/c1-4-5-15-8(2)9(7-16)12-13(15)10(17)6-11(19-3)14(12)18/h6,16H,4-5,7H2,1-3H3
InChI_3D	1S/C14H17NO4/c1-4-5-15-8(2)9(7-16)12-13(15)10(17)6-11(19-3)14(12)18/h6,16H,4-5,7H2,1-3H3
AuxInfo	1/0/N:10,9,11,13,14,5,12,4,2,7,8,1,3,6,15,18,17,16,19/rA:36nCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s1;s3s5;d5s6;s4;;;s2;s10;s13;s3s4s14;d6;d7;s12;s8s11;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s18;/rC:1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;;4.2858,.5024,0;3.6208,4.1701,0;-.8639,-1.5013,0;3.0028,-1.2636,0;3.3118,3.219,0;3.0028,2.268,0;2.6938,1.3169,0;.8675,-1.4978,0;.868,2.5138,0;3.3117,-2.2146,0;-.8653,-.5013,0;-.4337,1.2545,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7753,4.6456,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8363,3.3735,0;3.7873,3.0645,0;2.5273,2.4225,0;3.4783,2.1135,0;3.8008,-2.3186,0;
Duplicates	CHEMBL110791
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110791.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110791.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110791.sdf