CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107107_p0 (7551)

Formula C₂₄H₂₈N₂O₃

MW 392.5

InChIKey MZLPICMFKQQQHF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 3.7678

PSA 43.7

MR 119.316

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.15772

PM7_Total_Energy_ev -4583.0928

PM7_Electronic_Energy_ev -39381.85829

PM7_Dipole_Debye 4.62979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.481

PM7_LUMO_Energy_ev -0.24

PM7_COSMO_Area_square_ang 421.01

PM7_COSMO_Volue_cubic_ang 487.56

PM7_Electron_Affinity_ev 0.24

PM7_Ionization_Energy_ev 8.481

PM7_Energy_Gap_ev 8.241

PM7_Global_Hardness_ev 4.1205

PM7_Global_Softness_ev 0.24268899405411964

PM7_Chemical_Potential_ev -4.3605

PM7_Electronigativity_ev 4.3605

PM7_Back_Donation_Energy_ev -1.030125

PM7_Electrophilicity_ev 2.3072394430287586

OPENEYE_Name [2,5-dimethyl-1-(2-morpholinoethyl)indol-3-yl]-(4-methoxyphenyl)methanone

SMILES c1cc(ccc1C(=O)c2c3cc(ccc3n(c2C)CCN4CCOCC4)C)OC

Canonical_SMILES COc1ccc(cc1)C(=O)c1c(C)n(c2c1cc(C)cc2)CCN1CCOCC1

InChI 1/C24H28N2O3/c1-17-4-9-22-21(16-17)23(24(27)19-5-7-20(28-3)8-6-19)18(2)26(22)11-10-25-12-14-29-15-13-25/h4-9,16H,10-15H2,1-3H3

InChI_3D 1S/C24H28N2O3/c1-17-4-9-22-21(16-17)23(24(27)19-5-7-20(28-3)8-6-19)18(2)26(22)11-10-25-12-14-29-15-13-25/h4-9,16H,10-15H2,1-3H3

AuxInfo 1/0/N:20,21,22,3,1,2,5,6,4,24,23,16,17,18,19,7,11,14,9,13,8,12,10,15,26,25,27,29,28/E:(5,6)(7,8)(12,13)(14,15)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s8;s3d7;s4d8;s5d6;d10;s9s10;;;s16;s17;s11;s14;;;s23;s12s14s23;s16s17s24;d15;s18s19;s13s22;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:1.5878,-2.5092,0;2.8771,-3.6702,0;0,1.0058,0;.868,1.5138,0;.9151,-3.2562,0;2.2044,-4.4172,0;.868,-.4978,0;1.736,-.0012,0;2.5653,-2.72,0;2.6938,-.3125,0;;1.736,1.0058,0;1.22,-4.2139,0;3.2858,.5023,0;3.2345,-1.9769,0;2.9495,4.9113,0;4.5996,4.3752,0;3.2601,5.8673,0;4.9102,5.3312,0;-.8653,-.5013,0;4.2858,.5024,0;.8598,-5.9081,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.6208,4.1701,0;4.2126,-2.1848,0;4.242,6.0821,0;.5509,-4.9571,0;1.434,-2.0334,0;3.3663,-3.7735,0;-.4337,1.2545,0;.868,2.0138,0;.4264,-3.1507,0;2.3603,-4.8922,0;.8677,-.9978,0;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;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;1.3354,-5.7536,0;.3843,-6.0626,0;1.0143,-6.3837,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;

Duplicates CHEMBL107107_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107107_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107107_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107107_p0.sdf

Formula	C₂₄H₂₈N₂O₃
MW	392.5
InChIKey	MZLPICMFKQQQHF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	3.7678
PSA	43.7
MR	119.316
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.15772
PM7_Total_Energy_ev	-4583.0928
PM7_Electronic_Energy_ev	-39381.85829
PM7_Dipole_Debye	4.62979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.481
PM7_LUMO_Energy_ev	-0.24
PM7_COSMO_Area_square_ang	421.01
PM7_COSMO_Volue_cubic_ang	487.56
PM7_Electron_Affinity_ev	0.24
PM7_Ionization_Energy_ev	8.481
PM7_Energy_Gap_ev	8.241
PM7_Global_Hardness_ev	4.1205
PM7_Global_Softness_ev	0.24268899405411964
PM7_Chemical_Potential_ev	-4.3605
PM7_Electronigativity_ev	4.3605
PM7_Back_Donation_Energy_ev	-1.030125
PM7_Electrophilicity_ev	2.3072394430287586
OPENEYE_Name	[2,5-dimethyl-1-(2-morpholinoethyl)indol-3-yl]-(4-methoxyphenyl)methanone
SMILES	c1cc(ccc1C(=O)c2c3cc(ccc3n(c2C)CCN4CCOCC4)C)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)c1c(C)n(c2c1cc(C)cc2)CCN1CCOCC1
InChI	1/C24H28N2O3/c1-17-4-9-22-21(16-17)23(24(27)19-5-7-20(28-3)8-6-19)18(2)26(22)11-10-25-12-14-29-15-13-25/h4-9,16H,10-15H2,1-3H3
InChI_3D	1S/C24H28N2O3/c1-17-4-9-22-21(16-17)23(24(27)19-5-7-20(28-3)8-6-19)18(2)26(22)11-10-25-12-14-29-15-13-25/h4-9,16H,10-15H2,1-3H3
AuxInfo	1/0/N:20,21,22,3,1,2,5,6,4,24,23,16,17,18,19,7,11,14,9,13,8,12,10,15,26,25,27,29,28/E:(5,6)(7,8)(12,13)(14,15)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s8;s3d7;s4d8;s5d6;d10;s9s10;;;s16;s17;s11;s14;;;s23;s12s14s23;s16s17s24;d15;s18s19;s13s22;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:1.5878,-2.5092,0;2.8771,-3.6702,0;0,1.0058,0;.868,1.5138,0;.9151,-3.2562,0;2.2044,-4.4172,0;.868,-.4978,0;1.736,-.0012,0;2.5653,-2.72,0;2.6938,-.3125,0;;1.736,1.0058,0;1.22,-4.2139,0;3.2858,.5023,0;3.2345,-1.9769,0;2.9495,4.9113,0;4.5996,4.3752,0;3.2601,5.8673,0;4.9102,5.3312,0;-.8653,-.5013,0;4.2858,.5024,0;.8598,-5.9081,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.6208,4.1701,0;4.2126,-2.1848,0;4.242,6.0821,0;.5509,-4.9571,0;1.434,-2.0334,0;3.3663,-3.7735,0;-.4337,1.2545,0;.868,2.0138,0;.4264,-3.1507,0;2.3603,-4.8922,0;.8677,-.9978,0;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;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;1.3354,-5.7536,0;.3843,-6.0626,0;1.0143,-6.3837,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;
Duplicates	CHEMBL107107_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107107_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107107_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107107_p0.sdf