CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104563_p0 (4742)

Formula C₂₃H₂₃N₃O₂

MW 373.45

InChIKey HXYXTSKQRAFNAO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 3.32248

PSA 58.26

MR 112.573

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.27604

PM7_Total_Energy_ev -4283.00851

PM7_Electronic_Energy_ev -35668.06391

PM7_Dipole_Debye 2.87743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.754

PM7_LUMO_Energy_ev -0.86

PM7_COSMO_Area_square_ang 398.62

PM7_COSMO_Volue_cubic_ang 463.76

PM7_Electron_Affinity_ev 0.86

PM7_Ionization_Energy_ev 8.754

PM7_Energy_Gap_ev 7.894

PM7_Global_Hardness_ev 3.947

PM7_Global_Softness_ev 0.25335697998479856

PM7_Chemical_Potential_ev -4.807

PM7_Electronigativity_ev 4.807

PM7_Back_Donation_Energy_ev -0.98675

PM7_Electrophilicity_ev 2.9271914111983786

OPENEYE_Name 3-[2-methyl-1-(2-morpholinoethyl)indole-3-carbonyl]benzonitrile

SMILES C(#N)c1cccc(c1)C(=O)c2c3ccccc3n(c2C)CCN4CCOCC4

Canonical_SMILES N#Cc1cccc(c1)C(=O)c1c(C)n(c2c1cccc2)CCN1CCOCC1

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

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

AuxInfo 1/0/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)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.9495,4.9113,0;4.5996,4.3752,0;3.2601,5.8673,0;4.9102,5.3312,0;4.2858,.5024,0;3.0028,2.268,0;3.3118,3.219,0;2.8128,-6.3278,0;2.6938,1.3169,0;3.6208,4.1701,0;4.2126,-2.1848,0;4.242,6.0821,0;-.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;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;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 CHEMBL104563_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104563_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104563_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104563_p0.sdf

Formula	C₂₃H₂₃N₃O₂
MW	373.45
InChIKey	HXYXTSKQRAFNAO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	3.32248
PSA	58.26
MR	112.573
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.27604
PM7_Total_Energy_ev	-4283.00851
PM7_Electronic_Energy_ev	-35668.06391
PM7_Dipole_Debye	2.87743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.754
PM7_LUMO_Energy_ev	-0.86
PM7_COSMO_Area_square_ang	398.62
PM7_COSMO_Volue_cubic_ang	463.76
PM7_Electron_Affinity_ev	0.86
PM7_Ionization_Energy_ev	8.754
PM7_Energy_Gap_ev	7.894
PM7_Global_Hardness_ev	3.947
PM7_Global_Softness_ev	0.25335697998479856
PM7_Chemical_Potential_ev	-4.807
PM7_Electronigativity_ev	4.807
PM7_Back_Donation_Energy_ev	-0.98675
PM7_Electrophilicity_ev	2.9271914111983786
OPENEYE_Name	3-[2-methyl-1-(2-morpholinoethyl)indole-3-carbonyl]benzonitrile
SMILES	C(#N)c1cccc(c1)C(=O)c2c3ccccc3n(c2C)CCN4CCOCC4
Canonical_SMILES	N#Cc1cccc(c1)C(=O)c1c(C)n(c2c1cccc2)CCN1CCOCC1
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
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
AuxInfo	1/0/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)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.9495,4.9113,0;4.5996,4.3752,0;3.2601,5.8673,0;4.9102,5.3312,0;4.2858,.5024,0;3.0028,2.268,0;3.3118,3.219,0;2.8128,-6.3278,0;2.6938,1.3169,0;3.6208,4.1701,0;4.2126,-2.1848,0;4.242,6.0821,0;-.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;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;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	CHEMBL104563_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104563_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104563_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104563_p0.sdf