CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105802_p0 (6041)

Formula C₂₀H₂₁N₃O

MW 319.41

InChIKey QGOAMMIGXAHGDL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 3.0017

PSA 39.34

MR 103.716

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.70921

PM7_Total_Energy_ev -3592.8703

PM7_Electronic_Energy_ev -28583.3008

PM7_Dipole_Debye 5.60692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.672

PM7_LUMO_Energy_ev -0.433

PM7_COSMO_Area_square_ang 343.88

PM7_COSMO_Volue_cubic_ang 399.62

PM7_Electron_Affinity_ev 0.433

PM7_Ionization_Energy_ev 8.672

PM7_Energy_Gap_ev 8.239

PM7_Global_Hardness_ev 4.1195

PM7_Global_Softness_ev 0.24274790629930817

PM7_Chemical_Potential_ev -4.5525

PM7_Electronigativity_ev 4.5525

PM7_Back_Donation_Energy_ev -1.029875

PM7_Electrophilicity_ev 2.5155062811020756

OPENEYE_Name (4-benzylpiperazin-1-yl)-(1~{H}-indol-4-yl)methanone

SMILES c1ccc(cc1)CN2CCN(CC2)C(=O)c3cccc4c3cc[nH]4

Canonical_SMILES O=C(c1cccc2c1cc[nH]2)N1CCN(CC1)Cc1ccccc1

InChI 1/C20H21N3O/c24-20(18-7-4-8-19-17(18)9-10-21-19)23-13-11-22(12-14-23)15-16-5-2-1-3-6-16/h1-10,21H,11-15H2

InChI_3D 1S/C20H21N3O/c24-20(18-7-4-8-19-17(18)9-10-21-19)23-13-11-22(12-14-23)15-16-5-2-1-3-6-16/h1-10,21H,11-15H2

AuxInfo 1/0/N:1,2,3,4,6,7,5,8,9,10,18,19,16,17,20,13,11,12,14,15,21,23,22,24/E:(2,3)(5,6)(11,12)(13,14)/rA:45nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;d9;s9;s5d11;d6s7;d8s11;s12;;;s16;s17;s13;s10s14;s15s16s17;s18s19s20;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:-5.2148,-5.7549,0;-4.3504,-6.2579,0;-5.2171,-4.7549,0;0,1.0058,0;;-3.4796,-5.7558,0;-4.3463,-4.2528,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;.868,-.4978,0;-3.4732,-4.7506,0;1.736,1.0058,0;.8671,-2.2478,0;-.8636,-2.2445,0;.003,-3.7473,0;-1.7343,-2.7466,0;-.8677,-4.2494,0;-2.6069,-4.2511,0;2.6938,1.3169,0;.0008,-2.7473,0;-1.7406,-3.7515,0;1.7329,-2.7483,0;-5.6479,-6.0047,0;-4.3514,-6.7579,0;-5.6504,-4.5053,0;-.4337,1.2545,0;-.4327,-.2506,0;-3.0475,-6.0073,0;-4.3476,-3.7528,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;-.5413,-1.8622,0;-1.1844,-1.861,0;.1742,-4.2171,0;.4953,-3.6599,0;-1.9041,-2.2763,0;-2.2271,-2.8313,0;-1.1878,-4.6335,0;-.5457,-4.632,0;-2.3571,-4.6842,0;-2.8567,-3.8179,0;2.8483,1.7924,0;

Duplicates CHEMBL105802_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105802_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105802_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105802_p0.sdf

Formula	C₂₀H₂₁N₃O
MW	319.41
InChIKey	QGOAMMIGXAHGDL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	3.0017
PSA	39.34
MR	103.716
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.70921
PM7_Total_Energy_ev	-3592.8703
PM7_Electronic_Energy_ev	-28583.3008
PM7_Dipole_Debye	5.60692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.672
PM7_LUMO_Energy_ev	-0.433
PM7_COSMO_Area_square_ang	343.88
PM7_COSMO_Volue_cubic_ang	399.62
PM7_Electron_Affinity_ev	0.433
PM7_Ionization_Energy_ev	8.672
PM7_Energy_Gap_ev	8.239
PM7_Global_Hardness_ev	4.1195
PM7_Global_Softness_ev	0.24274790629930817
PM7_Chemical_Potential_ev	-4.5525
PM7_Electronigativity_ev	4.5525
PM7_Back_Donation_Energy_ev	-1.029875
PM7_Electrophilicity_ev	2.5155062811020756
OPENEYE_Name	(4-benzylpiperazin-1-yl)-(1~{H}-indol-4-yl)methanone
SMILES	c1ccc(cc1)CN2CCN(CC2)C(=O)c3cccc4c3cc[nH]4
Canonical_SMILES	O=C(c1cccc2c1cc[nH]2)N1CCN(CC1)Cc1ccccc1
InChI	1/C20H21N3O/c24-20(18-7-4-8-19-17(18)9-10-21-19)23-13-11-22(12-14-23)15-16-5-2-1-3-6-16/h1-10,21H,11-15H2
InChI_3D	1S/C20H21N3O/c24-20(18-7-4-8-19-17(18)9-10-21-19)23-13-11-22(12-14-23)15-16-5-2-1-3-6-16/h1-10,21H,11-15H2
AuxInfo	1/0/N:1,2,3,4,6,7,5,8,9,10,18,19,16,17,20,13,11,12,14,15,21,23,22,24/E:(2,3)(5,6)(11,12)(13,14)/rA:45nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;d9;s9;s5d11;d6s7;d8s11;s12;;;s16;s17;s13;s10s14;s15s16s17;s18s19s20;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:-5.2148,-5.7549,0;-4.3504,-6.2579,0;-5.2171,-4.7549,0;0,1.0058,0;;-3.4796,-5.7558,0;-4.3463,-4.2528,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;.868,-.4978,0;-3.4732,-4.7506,0;1.736,1.0058,0;.8671,-2.2478,0;-.8636,-2.2445,0;.003,-3.7473,0;-1.7343,-2.7466,0;-.8677,-4.2494,0;-2.6069,-4.2511,0;2.6938,1.3169,0;.0008,-2.7473,0;-1.7406,-3.7515,0;1.7329,-2.7483,0;-5.6479,-6.0047,0;-4.3514,-6.7579,0;-5.6504,-4.5053,0;-.4337,1.2545,0;-.4327,-.2506,0;-3.0475,-6.0073,0;-4.3476,-3.7528,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;-.5413,-1.8622,0;-1.1844,-1.861,0;.1742,-4.2171,0;.4953,-3.6599,0;-1.9041,-2.2763,0;-2.2271,-2.8313,0;-1.1878,-4.6335,0;-.5457,-4.632,0;-2.3571,-4.6842,0;-2.8567,-3.8179,0;2.8483,1.7924,0;
Duplicates	CHEMBL105802_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105802_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105802_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105802_p0.sdf