CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104023_p0 (4144)

Formula C₂₄H₂₈N₂O₂

MW 376.5

InChIKey ZBHSHHLFIVULKY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 4.0676

PSA 34.47

MR 117.79

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.05925

PM7_Total_Energy_ev -4288.27714

PM7_Electronic_Energy_ev -37750.69283

PM7_Dipole_Debye 3.22267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.604

PM7_LUMO_Energy_ev -0.274

PM7_COSMO_Area_square_ang 397.83

PM7_COSMO_Volue_cubic_ang 480.71

PM7_Electron_Affinity_ev 0.274

PM7_Ionization_Energy_ev 8.604

PM7_Energy_Gap_ev 8.33

PM7_Global_Hardness_ev 4.165

PM7_Global_Softness_ev 0.24009603841536614

PM7_Chemical_Potential_ev -4.439

PM7_Electronigativity_ev 4.439

PM7_Back_Donation_Energy_ev -1.04125

PM7_Electrophilicity_ev 2.365512725090036

OPENEYE_Name (2,6-dimethylphenyl)-[2-methyl-1-(2-morpholinoethyl)indol-3-yl]methanone

SMILES c1ccc2c(c1)c(c(n2CCN3CCOCC3)C)C(=O)c4c(cccc4C)C

Canonical_SMILES Cc1cccc(c1C(=O)c1c(C)n(c2c1cccc2)CCN1CCOCC1)C

InChI 1/C24H28N2O2/c1-17-7-6-8-18(2)22(17)24(27)23-19(3)26(21-10-5-4-9-20(21)23)12-11-25-13-15-28-16-14-25/h4-10H,11-16H2,1-3H3

InChI_3D 1S/C24H28N2O2/c1-17-7-6-8-18(2)22(17)24(27)23-19(3)26(21-10-5-4-9-20(21)23)12-11-25-13-15-28-16-14-25/h4-10H,11-16H2,1-3H3

AuxInfo 1/0/N:20,21,22,1,2,3,5,6,4,7,24,23,16,17,18,19,11,12,14,8,13,10,9,15,26,25,27,28/E:(1,2)(7,8)(13,14)(15,16)(17,18)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;d4;s8;;s5d10;d6s10;d7s8;d9;s9s10;;;s16;s17;s11;s12;s14;;s23;s13s14s23;s16s17s24;d15;s18s19;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:;0,1.0058,0;.715,-4.7614,0;.868,-.4978,0;.4116,-3.8085,0;1.6976,-4.9733,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;2.0635,-3.2773,0;1.0809,-3.0654,0;2.3768,-4.2324,0;1.736,1.0058,0;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;.7733,-2.1138,0;3.3544,-4.4432,0;4.2858,.5024,0;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;-.4327,-.2506,0;-.4337,1.2545,0;.3788,-5.1315,0;.8677,-.9978,0;-.0771,-3.7031,0;1.8493,-5.4498,0;.868,2.0138,0;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;1.2491,-1.9601,0;.2975,-2.2676,0;.6195,-1.6381,0;3.2489,-4.932,0;3.4598,-3.9545,0;3.8431,-4.5486,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;

Duplicates CHEMBL104023_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104023_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104023_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104023_p0.sdf

Formula	C₂₄H₂₈N₂O₂
MW	376.5
InChIKey	ZBHSHHLFIVULKY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	4.0676
PSA	34.47
MR	117.79
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.05925
PM7_Total_Energy_ev	-4288.27714
PM7_Electronic_Energy_ev	-37750.69283
PM7_Dipole_Debye	3.22267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.604
PM7_LUMO_Energy_ev	-0.274
PM7_COSMO_Area_square_ang	397.83
PM7_COSMO_Volue_cubic_ang	480.71
PM7_Electron_Affinity_ev	0.274
PM7_Ionization_Energy_ev	8.604
PM7_Energy_Gap_ev	8.33
PM7_Global_Hardness_ev	4.165
PM7_Global_Softness_ev	0.24009603841536614
PM7_Chemical_Potential_ev	-4.439
PM7_Electronigativity_ev	4.439
PM7_Back_Donation_Energy_ev	-1.04125
PM7_Electrophilicity_ev	2.365512725090036
OPENEYE_Name	(2,6-dimethylphenyl)-[2-methyl-1-(2-morpholinoethyl)indol-3-yl]methanone
SMILES	c1ccc2c(c1)c(c(n2CCN3CCOCC3)C)C(=O)c4c(cccc4C)C
Canonical_SMILES	Cc1cccc(c1C(=O)c1c(C)n(c2c1cccc2)CCN1CCOCC1)C
InChI	1/C24H28N2O2/c1-17-7-6-8-18(2)22(17)24(27)23-19(3)26(21-10-5-4-9-20(21)23)12-11-25-13-15-28-16-14-25/h4-10H,11-16H2,1-3H3
InChI_3D	1S/C24H28N2O2/c1-17-7-6-8-18(2)22(17)24(27)23-19(3)26(21-10-5-4-9-20(21)23)12-11-25-13-15-28-16-14-25/h4-10H,11-16H2,1-3H3
AuxInfo	1/0/N:20,21,22,1,2,3,5,6,4,7,24,23,16,17,18,19,11,12,14,8,13,10,9,15,26,25,27,28/E:(1,2)(7,8)(13,14)(15,16)(17,18)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;d4;s8;;s5d10;d6s10;d7s8;d9;s9s10;;;s16;s17;s11;s12;s14;;s23;s13s14s23;s16s17s24;d15;s18s19;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:;0,1.0058,0;.715,-4.7614,0;.868,-.4978,0;.4116,-3.8085,0;1.6976,-4.9733,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;2.0635,-3.2773,0;1.0809,-3.0654,0;2.3768,-4.2324,0;1.736,1.0058,0;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;.7733,-2.1138,0;3.3544,-4.4432,0;4.2858,.5024,0;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;-.4327,-.2506,0;-.4337,1.2545,0;.3788,-5.1315,0;.8677,-.9978,0;-.0771,-3.7031,0;1.8493,-5.4498,0;.868,2.0138,0;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;1.2491,-1.9601,0;.2975,-2.2676,0;.6195,-1.6381,0;3.2489,-4.932,0;3.4598,-3.9545,0;3.8431,-4.5486,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;
Duplicates	CHEMBL104023_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104023_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104023_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104023_p0.sdf