CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104563_p7 (4743)

Formula C₂₃H₂₄N₃O₂

MW 374.46

InChIKey HXYXTSKQRAFNAO-HCABAMARNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 3.53668

PSA 59.46

MR 113.535

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 176.95521

PM7_Total_Energy_ev -4289.75133

PM7_Electronic_Energy_ev -36082.89139

PM7_Dipole_Debye 21.02982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.279

PM7_LUMO_Energy_ev -4.448

PM7_COSMO_Area_square_ang 399.45

PM7_COSMO_Volue_cubic_ang 467.11

PM7_Electron_Affinity_ev 4.448

PM7_Ionization_Energy_ev 11.279

PM7_Energy_Gap_ev 6.831

PM7_Global_Hardness_ev 3.4155

PM7_Global_Softness_ev 0.2927829014785536

PM7_Chemical_Potential_ev -7.8635

PM7_Electronigativity_ev 7.8635

PM7_Back_Donation_Energy_ev -0.853875

PM7_Electrophilicity_ev 9.052061521007174

OPENEYE_Name 3-[2-methyl-1-(2-morpholin-4-ium-4-ylethyl)indole-3-carbonyl]benzonitrile

SMILES C(#N)c1cccc(c1)C(=O)c2c3ccccc3n(c2C)CC[NH+]4CCOCC4

Canonical_SMILES N#Cc1cccc(c1)C(=O)c1c(C)n(c2c1cccc2)CC[NH+]1CCOCC1

InChI 1/C23H23N3O2/c1-17-22(23(27)19-6-4-5-18(15-19)16-24)20-7-2-3-8-21(20)26(17)10-9-25-11-13-28-14-12-25/h2-8,15H,9-14H2,1H3/p+1/fC23H24N3O2/h25H/q+1

InChI_3D 1S/C23H23N3O2/c1-17-22(23(27)19-6-4-5-18(15-19)16-24)20-7-2-3-8-21(20)26(17)10-9-25-11-13-28-14-12-25/h2-8,15H,9-14H2,1H3/p+1

AuxInfo 1/1/N:21,2,3,4,5,7,6,8,23,22,17,18,19,20,9,1,15,10,12,11,14,13,16,24,26,25,27,28/E:(11,12)(13,14)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s4;s3;;s1s5d9;d6;d7s9;s11;d8s11;d13;s12s13;;;s17;s18;s15;;s22;t1;s14s15s22;s17s18s23;d16;s19s20;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;/rC:2.5052,-5.3763,0;;0,1.0058,0;.9083,-3.2637,0;1.22,-4.2139,0;.868,-.4978,0;1.5809,-2.5168,0;.868,1.5138,0;2.8702,-3.6778,0;2.1976,-4.4247,0;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;3.8138,5.8827,0;4.7346,4.4122,0;4.6657,6.4162,0;5.5866,4.9457,0;4.2858,.5024,0;3.0028,2.268,0;3.3118,3.219,0;2.8128,-6.3278,0;2.6938,1.3169,0;3.8526,4.8834,0;4.2126,-2.1848,0;5.5564,5.9504,0;-.4327,-.2506,0;-.4337,1.2545,0;.4191,-3.1605,0;.8855,-4.5855,0;.8677,-.9978,0;1.4251,-2.0417,0;.868,2.0138,0;3.359,-3.7832,0;3.325,5.7773,0;3.6256,6.3459,0;5.0692,4.0406,0;4.4264,4.0185,0;4.3301,6.7867,0;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;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;3.3573,4.952,0;

Duplicates CHEMBL104563_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104563_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104563_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104563_p7.sdf

Formula	C₂₃H₂₄N₃O₂
MW	374.46
InChIKey	HXYXTSKQRAFNAO-HCABAMARNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	3.53668
PSA	59.46
MR	113.535
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	176.95521
PM7_Total_Energy_ev	-4289.75133
PM7_Electronic_Energy_ev	-36082.89139
PM7_Dipole_Debye	21.02982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.279
PM7_LUMO_Energy_ev	-4.448
PM7_COSMO_Area_square_ang	399.45
PM7_COSMO_Volue_cubic_ang	467.11
PM7_Electron_Affinity_ev	4.448
PM7_Ionization_Energy_ev	11.279
PM7_Energy_Gap_ev	6.831
PM7_Global_Hardness_ev	3.4155
PM7_Global_Softness_ev	0.2927829014785536
PM7_Chemical_Potential_ev	-7.8635
PM7_Electronigativity_ev	7.8635
PM7_Back_Donation_Energy_ev	-0.853875
PM7_Electrophilicity_ev	9.052061521007174
OPENEYE_Name	3-[2-methyl-1-(2-morpholin-4-ium-4-ylethyl)indole-3-carbonyl]benzonitrile
SMILES	C(#N)c1cccc(c1)C(=O)c2c3ccccc3n(c2C)CC[NH+]4CCOCC4
Canonical_SMILES	N#Cc1cccc(c1)C(=O)c1c(C)n(c2c1cccc2)CC[NH+]1CCOCC1
InChI	1/C23H23N3O2/c1-17-22(23(27)19-6-4-5-18(15-19)16-24)20-7-2-3-8-21(20)26(17)10-9-25-11-13-28-14-12-25/h2-8,15H,9-14H2,1H3/p+1/fC23H24N3O2/h25H/q+1
InChI_3D	1S/C23H23N3O2/c1-17-22(23(27)19-6-4-5-18(15-19)16-24)20-7-2-3-8-21(20)26(17)10-9-25-11-13-28-14-12-25/h2-8,15H,9-14H2,1H3/p+1
AuxInfo	1/1/N:21,2,3,4,5,7,6,8,23,22,17,18,19,20,9,1,15,10,12,11,14,13,16,24,26,25,27,28/E:(11,12)(13,14)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s4;s3;;s1s5d9;d6;d7s9;s11;d8s11;d13;s12s13;;;s17;s18;s15;;s22;t1;s14s15s22;s17s18s23;d16;s19s20;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;/rC:2.5052,-5.3763,0;;0,1.0058,0;.9083,-3.2637,0;1.22,-4.2139,0;.868,-.4978,0;1.5809,-2.5168,0;.868,1.5138,0;2.8702,-3.6778,0;2.1976,-4.4247,0;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;3.8138,5.8827,0;4.7346,4.4122,0;4.6657,6.4162,0;5.5866,4.9457,0;4.2858,.5024,0;3.0028,2.268,0;3.3118,3.219,0;2.8128,-6.3278,0;2.6938,1.3169,0;3.8526,4.8834,0;4.2126,-2.1848,0;5.5564,5.9504,0;-.4327,-.2506,0;-.4337,1.2545,0;.4191,-3.1605,0;.8855,-4.5855,0;.8677,-.9978,0;1.4251,-2.0417,0;.868,2.0138,0;3.359,-3.7832,0;3.325,5.7773,0;3.6256,6.3459,0;5.0692,4.0406,0;4.4264,4.0185,0;4.3301,6.7867,0;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;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;3.3573,4.952,0;
Duplicates	CHEMBL104563_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104563_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104563_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104563_p7.sdf