CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112317_p7 (13490)

Formula C₁₈H₂₅N₂O₅

MW 349.41

InChIKey ICSRTCACSACGNO-IQZFMRMANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.98

logP 1.0725

PSA 82.2

MR 96.0675

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.90431

PM7_Total_Energy_ev -4389.57225

PM7_Electronic_Energy_ev -36173.81244

PM7_Dipole_Debye 9.98498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.09

PM7_LUMO_Energy_ev -4.49

PM7_COSMO_Area_square_ang 349.06

PM7_COSMO_Volue_cubic_ang 417.59

PM7_Electron_Affinity_ev 4.49

PM7_Ionization_Energy_ev 12.09

PM7_Energy_Gap_ev 7.6

PM7_Global_Hardness_ev 3.8

PM7_Global_Softness_ev 0.2631578947368421

PM7_Chemical_Potential_ev -8.29

PM7_Electronigativity_ev 8.29

PM7_Back_Donation_Energy_ev -0.95

PM7_Electrophilicity_ev 9.042644736842105

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

SMILES c12c(c(n(c1C(=O)C(=C(C2=O)OC)C)CC[NH+]3CCOCC3)C)CO

Canonical_SMILES COC1=C(C)C(=O)c2c(C1=O)c(CO)c(n2CC[NH+]1CCOCC1)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/p+1/fC18H25N2O5/h19H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;;3.8138,5.8827,0;4.7346,4.4122,0;4.6657,6.4162,0;5.5866,4.9457,0;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;3.8526,4.8834,0;.8675,-1.4978,0;.868,2.5138,0;5.5564,5.9504,0;3.3117,-2.2146,0;-1.5143,-.8772,0;3.325,5.7773,0;3.6256,6.3459,0;5.0692,4.0406,0;4.4264,4.0185,0;4.3301,6.7868,0;4.9716,6.8117,0;6.076,5.0482,0;5.7734,4.4819,0;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;3.3573,4.952,0;

Duplicates CHEMBL112317_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112317_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112317_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112317_p7.sdf

Formula	C₁₈H₂₅N₂O₅
MW	349.41
InChIKey	ICSRTCACSACGNO-IQZFMRMANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.98
logP	1.0725
PSA	82.2
MR	96.0675
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.90431
PM7_Total_Energy_ev	-4389.57225
PM7_Electronic_Energy_ev	-36173.81244
PM7_Dipole_Debye	9.98498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.09
PM7_LUMO_Energy_ev	-4.49
PM7_COSMO_Area_square_ang	349.06
PM7_COSMO_Volue_cubic_ang	417.59
PM7_Electron_Affinity_ev	4.49
PM7_Ionization_Energy_ev	12.09
PM7_Energy_Gap_ev	7.6
PM7_Global_Hardness_ev	3.8
PM7_Global_Softness_ev	0.2631578947368421
PM7_Chemical_Potential_ev	-8.29
PM7_Electronigativity_ev	8.29
PM7_Back_Donation_Energy_ev	-0.95
PM7_Electrophilicity_ev	9.042644736842105
OPENEYE_Name	3-(hydroxymethyl)-5-methoxy-2,6-dimethyl-1-(2-morpholin-4-ium-4-ylethyl)indole-4,7-dione
SMILES	c12c(c(n(c1C(=O)C(=C(C2=O)OC)C)CC[NH+]3CCOCC3)C)CO
Canonical_SMILES	COC1=C(C)C(=O)c2c(C1=O)c(CO)c(n2CC[NH+]1CCOCC1)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/p+1/fC18H25N2O5/h19H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;;3.8138,5.8827,0;4.7346,4.4122,0;4.6657,6.4162,0;5.5866,4.9457,0;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;3.8526,4.8834,0;.8675,-1.4978,0;.868,2.5138,0;5.5564,5.9504,0;3.3117,-2.2146,0;-1.5143,-.8772,0;3.325,5.7773,0;3.6256,6.3459,0;5.0692,4.0406,0;4.4264,4.0185,0;4.3301,6.7868,0;4.9716,6.8117,0;6.076,5.0482,0;5.7734,4.4819,0;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;3.3573,4.952,0;
Duplicates	CHEMBL112317_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112317_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112317_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112317_p7.sdf