CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107330_p0 (7811)

Formula C₂₇H₂₉N₃O

MW 411.55

InChIKey CYLYKAKQKRYSDE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 64

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 4.32

logP 4.4571

PSA 28.48

MR 135.897

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.17987

PM7_Total_Energy_ev -4560.36785

PM7_Electronic_Energy_ev -41619.22851

PM7_Dipole_Debye 4.74776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.558

PM7_LUMO_Energy_ev -0.746

PM7_COSMO_Area_square_ang 437.05

PM7_COSMO_Volue_cubic_ang 522.67

PM7_Electron_Affinity_ev 0.746

PM7_Ionization_Energy_ev 8.558

PM7_Energy_Gap_ev 7.812

PM7_Global_Hardness_ev 3.906

PM7_Global_Softness_ev 0.2560163850486431

PM7_Chemical_Potential_ev -4.652

PM7_Electronigativity_ev 4.652

PM7_Back_Donation_Energy_ev -0.9765

PM7_Electrophilicity_ev 2.770238607270865

OPENEYE_Name [2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]-(1-naphthyl)methanone

SMILES c1ccc2c(c1)cccc2C(=O)c3c4ccccc4n(c3C)CCN5CCN(CC5)C

Canonical_SMILES CN1CCN(CC1)CCn1c2ccccc2c(c1C)C(=O)c1cccc2c1cccc2

InChI 1/C27H29N3O/c1-20-26(27(31)23-12-7-9-21-8-3-4-10-22(21)23)24-11-5-6-13-25(24)30(20)19-18-29-16-14-28(2)15-17-29/h3-13H,14-19H2,1-2H3

InChI_3D 1S/C27H29N3O/c1-20-26(27(31)23-12-7-9-21-8-3-4-10-22(21)23)24-11-5-6-13-25(24)30(20)19-18-29-16-14-28(2)15-17-29/h3-13H,14-19H2,1-2H3

AuxInfo 1/0/N:24,25,1,2,3,4,5,6,9,7,8,10,11,20,21,22,23,27,26,18,12,13,15,14,17,16,19,29,30,28,31/E:(14,15)(16,17)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;s5;s4;d6s9;d7s12;d8;d10s13;s14;d11s14;d16;s15s16;;;s20;s21;s18;;;s26;s17s18s26;s20s21s25;s22s23s27;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;/rC:3.4939,-5.582,0;4.1649,-4.8329,0;;0,1.0058,0;.907,-3.2621,0;2.5153,-5.3738,0;3.8572,-3.8756,0;.868,-.4978,0;1.2215,-4.2165,0;1.579,-2.5138,0;.868,1.5138,0;2.2,-4.4231,0;2.8719,-3.6748,0;1.736,-.0012,0;2.5653,-2.72,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;3.2345,-1.9769,0;3.2633,5.8767,0;4.9132,5.3406,0;2.9527,4.9208,0;4.6026,4.3847,0;4.2858,.5024,0;4.551,7.033,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;4.242,6.0819,0;3.6208,4.1701,0;4.2126,-2.1848,0;3.649,-6.0574,0;4.6539,-4.937,0;-.4327,-.2506,0;-.4337,1.2545,0;.4177,-3.1595,0;2.1818,-5.7464,0;4.1908,-3.5031,0;.8677,-.9978,0;.888,-4.589,0;1.4233,-2.0386,0;.868,2.0138,0;3.2467,6.3764,0;2.7682,5.9467,0;5.3549,5.1063,0;5.2203,5.7352,0;2.5117,5.1564,0;2.6433,4.528,0;4.622,3.8851,0;5.0979,4.3161,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;5.0265,6.8785,0;4.0755,7.1875,0;4.7055,7.5085,0;3.4783,2.1135,0;2.5273,2.4225,0;3.7873,3.0645,0;2.8363,3.3735,0;

Duplicates CHEMBL107330_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107330_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107330_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107330_p0.sdf

Formula	C₂₇H₂₉N₃O
MW	411.55
InChIKey	CYLYKAKQKRYSDE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	64
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	4.32
logP	4.4571
PSA	28.48
MR	135.897
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.17987
PM7_Total_Energy_ev	-4560.36785
PM7_Electronic_Energy_ev	-41619.22851
PM7_Dipole_Debye	4.74776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.558
PM7_LUMO_Energy_ev	-0.746
PM7_COSMO_Area_square_ang	437.05
PM7_COSMO_Volue_cubic_ang	522.67
PM7_Electron_Affinity_ev	0.746
PM7_Ionization_Energy_ev	8.558
PM7_Energy_Gap_ev	7.812
PM7_Global_Hardness_ev	3.906
PM7_Global_Softness_ev	0.2560163850486431
PM7_Chemical_Potential_ev	-4.652
PM7_Electronigativity_ev	4.652
PM7_Back_Donation_Energy_ev	-0.9765
PM7_Electrophilicity_ev	2.770238607270865
OPENEYE_Name	[2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]-(1-naphthyl)methanone
SMILES	c1ccc2c(c1)cccc2C(=O)c3c4ccccc4n(c3C)CCN5CCN(CC5)C
Canonical_SMILES	CN1CCN(CC1)CCn1c2ccccc2c(c1C)C(=O)c1cccc2c1cccc2
InChI	1/C27H29N3O/c1-20-26(27(31)23-12-7-9-21-8-3-4-10-22(21)23)24-11-5-6-13-25(24)30(20)19-18-29-16-14-28(2)15-17-29/h3-13H,14-19H2,1-2H3
InChI_3D	1S/C27H29N3O/c1-20-26(27(31)23-12-7-9-21-8-3-4-10-22(21)23)24-11-5-6-13-25(24)30(20)19-18-29-16-14-28(2)15-17-29/h3-13H,14-19H2,1-2H3
AuxInfo	1/0/N:24,25,1,2,3,4,5,6,9,7,8,10,11,20,21,22,23,27,26,18,12,13,15,14,17,16,19,29,30,28,31/E:(14,15)(16,17)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;s5;s4;d6s9;d7s12;d8;d10s13;s14;d11s14;d16;s15s16;;;s20;s21;s18;;;s26;s17s18s26;s20s21s25;s22s23s27;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;/rC:3.4939,-5.582,0;4.1649,-4.8329,0;;0,1.0058,0;.907,-3.2621,0;2.5153,-5.3738,0;3.8572,-3.8756,0;.868,-.4978,0;1.2215,-4.2165,0;1.579,-2.5138,0;.868,1.5138,0;2.2,-4.4231,0;2.8719,-3.6748,0;1.736,-.0012,0;2.5653,-2.72,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;3.2345,-1.9769,0;3.2633,5.8767,0;4.9132,5.3406,0;2.9527,4.9208,0;4.6026,4.3847,0;4.2858,.5024,0;4.551,7.033,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;4.242,6.0819,0;3.6208,4.1701,0;4.2126,-2.1848,0;3.649,-6.0574,0;4.6539,-4.937,0;-.4327,-.2506,0;-.4337,1.2545,0;.4177,-3.1595,0;2.1818,-5.7464,0;4.1908,-3.5031,0;.8677,-.9978,0;.888,-4.589,0;1.4233,-2.0386,0;.868,2.0138,0;3.2467,6.3764,0;2.7682,5.9467,0;5.3549,5.1063,0;5.2203,5.7352,0;2.5117,5.1564,0;2.6433,4.528,0;4.622,3.8851,0;5.0979,4.3161,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;5.0265,6.8785,0;4.0755,7.1875,0;4.7055,7.5085,0;3.4783,2.1135,0;2.5273,2.4225,0;3.7873,3.0645,0;2.8363,3.3735,0;
Duplicates	CHEMBL107330_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107330_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107330_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107330_p0.sdf