CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112317_p0 (13489)

Formula C₁₈H₂₄N₂O₅

MW 348.4

InChIKey ICSRTCACSACGNO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.98

logP 0.8583

PSA 81

MR 95.1048

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.60431

PM7_Total_Energy_ev -4382.30857

PM7_Electronic_Energy_ev -34701.85825

PM7_Dipole_Debye 3.65591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.248

PM7_LUMO_Energy_ev -1.544

PM7_COSMO_Area_square_ang 357.07

PM7_COSMO_Volue_cubic_ang 411.72

PM7_Electron_Affinity_ev 1.544

PM7_Ionization_Energy_ev 9.248

PM7_Energy_Gap_ev 7.704

PM7_Global_Hardness_ev 3.852

PM7_Global_Softness_ev 0.25960539979231567

PM7_Chemical_Potential_ev -5.396

PM7_Electronigativity_ev 5.396

PM7_Back_Donation_Energy_ev -0.963

PM7_Electrophilicity_ev 3.779441329179647

OPENEYE_Name 3-(hydroxymethyl)-5-methoxy-2,6-dimethyl-1-(2-morpholinoethyl)indole-4,7-dione

SMILES c12c(c(n(c1C(=O)C(=C(C2=O)OC)C)CCN3CCOCC3)C)CO

Canonical_SMILES COC1=C(C)C(=O)c2c(C1=O)c(CO)c(n2CCN1CCOCC1)C

InChI 1/C18H24N2O5/c1-11-16(22)15-14(17(23)18(11)24-3)13(10-21)12(2)20(15)5-4-19-6-8-25-9-7-19/h21H,4-10H2,1-3H3

InChI_3D 1S/C18H24N2O5/c1-11-16(22)15-14(17(23)18(11)24-3)13(10-21)12(2)20(15)5-4-19-6-8-25-9-7-19/h21H,4-10H2,1-3H3

AuxInfo 1/0/N:14,13,15,18,17,9,10,11,12,16,7,4,2,1,3,6,5,8,20,19,24,22,21,25,23/E:(6,7)(8,9)/rA:49nCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s1;s3;s6;s5d7;;;s9;s10;s4;s7;;s2;;s17;s3s4s17;s9s10s18;d5;d6;s11s12;s16;s8s15;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s24;/rC:1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;.868,-.4978,0;.868,1.5138,0;0,1.0058,0;;2.9495,4.9113,0;4.5996,4.3752,0;3.2601,5.8673,0;4.9102,5.3312,0;4.2858,.5024,0;-.8675,1.5032,0;-2.381,-.3784,0;3.0028,-1.2636,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.6208,4.1701,0;.8675,-1.4978,0;.868,2.5138,0;4.242,6.0821,0;3.3117,-2.2146,0;-1.5143,-.8772,0;2.6424,4.5167,0;2.5078,5.1456,0;5.0947,4.3051,0;4.6161,3.8754,0;2.7648,5.9359,0;3.2407,6.3669,0;5.2196,5.724,0;5.3512,5.0956,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-.6188,1.937,0;-1.1162,1.0695,0;-1.3012,1.752,0;-2.6304,-.8118,0;-2.8144,-.1291,0;-2.1317,.0549,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;3.8008,-2.3186,0;

Duplicates CHEMBL112317_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112317_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112317_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112317_p0.sdf

Formula	C₁₈H₂₄N₂O₅
MW	348.4
InChIKey	ICSRTCACSACGNO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.98
logP	0.8583
PSA	81
MR	95.1048
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.60431
PM7_Total_Energy_ev	-4382.30857
PM7_Electronic_Energy_ev	-34701.85825
PM7_Dipole_Debye	3.65591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.248
PM7_LUMO_Energy_ev	-1.544
PM7_COSMO_Area_square_ang	357.07
PM7_COSMO_Volue_cubic_ang	411.72
PM7_Electron_Affinity_ev	1.544
PM7_Ionization_Energy_ev	9.248
PM7_Energy_Gap_ev	7.704
PM7_Global_Hardness_ev	3.852
PM7_Global_Softness_ev	0.25960539979231567
PM7_Chemical_Potential_ev	-5.396
PM7_Electronigativity_ev	5.396
PM7_Back_Donation_Energy_ev	-0.963
PM7_Electrophilicity_ev	3.779441329179647
OPENEYE_Name	3-(hydroxymethyl)-5-methoxy-2,6-dimethyl-1-(2-morpholinoethyl)indole-4,7-dione
SMILES	c12c(c(n(c1C(=O)C(=C(C2=O)OC)C)CCN3CCOCC3)C)CO
Canonical_SMILES	COC1=C(C)C(=O)c2c(C1=O)c(CO)c(n2CCN1CCOCC1)C
InChI	1/C18H24N2O5/c1-11-16(22)15-14(17(23)18(11)24-3)13(10-21)12(2)20(15)5-4-19-6-8-25-9-7-19/h21H,4-10H2,1-3H3
InChI_3D	1S/C18H24N2O5/c1-11-16(22)15-14(17(23)18(11)24-3)13(10-21)12(2)20(15)5-4-19-6-8-25-9-7-19/h21H,4-10H2,1-3H3
AuxInfo	1/0/N:14,13,15,18,17,9,10,11,12,16,7,4,2,1,3,6,5,8,20,19,24,22,21,25,23/E:(6,7)(8,9)/rA:49nCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s1;s3;s6;s5d7;;;s9;s10;s4;s7;;s2;;s17;s3s4s17;s9s10s18;d5;d6;s11s12;s16;s8s15;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s24;/rC:1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;.868,-.4978,0;.868,1.5138,0;0,1.0058,0;;2.9495,4.9113,0;4.5996,4.3752,0;3.2601,5.8673,0;4.9102,5.3312,0;4.2858,.5024,0;-.8675,1.5032,0;-2.381,-.3784,0;3.0028,-1.2636,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.6208,4.1701,0;.8675,-1.4978,0;.868,2.5138,0;4.242,6.0821,0;3.3117,-2.2146,0;-1.5143,-.8772,0;2.6424,4.5167,0;2.5078,5.1456,0;5.0947,4.3051,0;4.6161,3.8754,0;2.7648,5.9359,0;3.2407,6.3669,0;5.2196,5.724,0;5.3512,5.0956,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-.6188,1.937,0;-1.1162,1.0695,0;-1.3012,1.752,0;-2.6304,-.8118,0;-2.8144,-.1291,0;-2.1317,.0549,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;3.8008,-2.3186,0;
Duplicates	CHEMBL112317_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112317_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112317_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112317_p0.sdf