CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104704_p0 (4895)

Formula C₂₀H₂₁N₃O

MW 319.41

InChIKey PVAQDJVMUHSIQD-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 2.99

logP 3.0017

PSA 39.34

MR 103.716

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.99964

PM7_Total_Energy_ev -3593.00692

PM7_Electronic_Energy_ev -28252.85311

PM7_Dipole_Debye 3.03477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.592

PM7_LUMO_Energy_ev -0.485

PM7_COSMO_Area_square_ang 347.86

PM7_COSMO_Volue_cubic_ang 396.89

PM7_Electron_Affinity_ev 0.485

PM7_Ionization_Energy_ev 8.592

PM7_Energy_Gap_ev 8.107

PM7_Global_Hardness_ev 4.0535

PM7_Global_Softness_ev 0.2467003823855927

PM7_Chemical_Potential_ev -4.5385

PM7_Electronigativity_ev 4.5385

PM7_Back_Donation_Energy_ev -1.013375

PM7_Electrophilicity_ev 2.5407650487233253

OPENEYE_Name (4-benzylpiperazin-1-yl)-(1~{H}-indol-7-yl)methanone

SMILES c1ccc(cc1)CN2CCN(CC2)C(=O)c3cccc4c3[nH]cc4

Canonical_SMILES O=C(c1cccc2c1[nH]cc2)N1CCN(CC1)Cc1ccccc1

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

AuxInfo 1/0/N:1,2,3,4,7,8,5,6,9,10,18,19,16,17,20,13,11,12,14,15,21,23,22,24/E:(2,3)(5,6)(11,12)(13,14)/rA:45nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;d9;s5s9;d6;d7s8;d11s12;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:-5.212,6.7741,0;-4.3474,7.2766,0;-5.2149,5.7741,0;;.868,-.4978,0;0,1.0058,0;-3.4769,6.774,0;-4.3444,5.2715,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;.868,1.5138,0;-3.471,5.7689,0;1.736,1.0058,0;.868,3.2638,0;-.8627,3.2614,0;.0047,4.7638,0;-1.7331,3.764,0;-.8657,5.2663,0;-2.6049,5.2689,0;2.6938,1.3169,0;.002,3.7638,0;-1.7389,4.7689,0;1.734,3.7638,0;-5.645,7.0241,0;-4.3481,7.7766,0;-5.6483,5.5247,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;-3.0446,7.0253,0;-4.3459,4.7715,0;2.8483,-.788,0;3.7858,.5023,0;-.5406,2.879,0;-1.1837,2.8781,0;.1762,5.2335,0;.497,4.6761,0;-1.9032,3.2938,0;-2.2258,3.8489,0;-1.1856,5.6506,0;-.5436,5.6487,0;-2.3549,5.7019,0;-2.8549,4.8359,0;2.8483,1.7924,0;

Duplicates CHEMBL104704_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104704_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104704_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104704_p0.sdf

Formula	C₂₀H₂₁N₃O
MW	319.41
InChIKey	PVAQDJVMUHSIQD-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	2.99
logP	3.0017
PSA	39.34
MR	103.716
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.99964
PM7_Total_Energy_ev	-3593.00692
PM7_Electronic_Energy_ev	-28252.85311
PM7_Dipole_Debye	3.03477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.592
PM7_LUMO_Energy_ev	-0.485
PM7_COSMO_Area_square_ang	347.86
PM7_COSMO_Volue_cubic_ang	396.89
PM7_Electron_Affinity_ev	0.485
PM7_Ionization_Energy_ev	8.592
PM7_Energy_Gap_ev	8.107
PM7_Global_Hardness_ev	4.0535
PM7_Global_Softness_ev	0.2467003823855927
PM7_Chemical_Potential_ev	-4.5385
PM7_Electronigativity_ev	4.5385
PM7_Back_Donation_Energy_ev	-1.013375
PM7_Electrophilicity_ev	2.5407650487233253
OPENEYE_Name	(4-benzylpiperazin-1-yl)-(1~{H}-indol-7-yl)methanone
SMILES	c1ccc(cc1)CN2CCN(CC2)C(=O)c3cccc4c3[nH]cc4
Canonical_SMILES	O=C(c1cccc2c1[nH]cc2)N1CCN(CC1)Cc1ccccc1
InChI	1/C20H21N3O/c24-20(18-8-4-7-17-9-10-21-19(17)18)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(18-8-4-7-17-9-10-21-19(17)18)23-13-11-22(12-14-23)15-16-5-2-1-3-6-16/h1-10,21H,11-15H2
AuxInfo	1/0/N:1,2,3,4,7,8,5,6,9,10,18,19,16,17,20,13,11,12,14,15,21,23,22,24/E:(2,3)(5,6)(11,12)(13,14)/rA:45nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;d9;s5s9;d6;d7s8;d11s12;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:-5.212,6.7741,0;-4.3474,7.2766,0;-5.2149,5.7741,0;;.868,-.4978,0;0,1.0058,0;-3.4769,6.774,0;-4.3444,5.2715,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;.868,1.5138,0;-3.471,5.7689,0;1.736,1.0058,0;.868,3.2638,0;-.8627,3.2614,0;.0047,4.7638,0;-1.7331,3.764,0;-.8657,5.2663,0;-2.6049,5.2689,0;2.6938,1.3169,0;.002,3.7638,0;-1.7389,4.7689,0;1.734,3.7638,0;-5.645,7.0241,0;-4.3481,7.7766,0;-5.6483,5.5247,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;-3.0446,7.0253,0;-4.3459,4.7715,0;2.8483,-.788,0;3.7858,.5023,0;-.5406,2.879,0;-1.1837,2.8781,0;.1762,5.2335,0;.497,4.6761,0;-1.9032,3.2938,0;-2.2258,3.8489,0;-1.1856,5.6506,0;-.5436,5.6487,0;-2.3549,5.7019,0;-2.8549,4.8359,0;2.8483,1.7924,0;
Duplicates	CHEMBL104704_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104704_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104704_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104704_p0.sdf