CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105802_p7 (6042)

Formula C₂₀H₂₂N₃O

MW 320.41

InChIKey QGOAMMIGXAHGDL-RZAKWBMHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 3.2159

PSA 40.54

MR 104.679

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.30408

PM7_Total_Energy_ev -3600.26633

PM7_Electronic_Energy_ev -29113.92138

PM7_Dipole_Debye 9.20653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.104

PM7_LUMO_Energy_ev -3.98

PM7_COSMO_Area_square_ang 343.61

PM7_COSMO_Volue_cubic_ang 404.09

PM7_Electron_Affinity_ev 3.98

PM7_Ionization_Energy_ev 11.104

PM7_Energy_Gap_ev 7.124

PM7_Global_Hardness_ev 3.562

PM7_Global_Softness_ev 0.2807411566535654

PM7_Chemical_Potential_ev -7.542

PM7_Electronigativity_ev 7.542

PM7_Back_Donation_Energy_ev -0.8905

PM7_Electrophilicity_ev 7.984526108927569

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

SMILES c1ccc(cc1)C[NH+]2CCN(CC2)C(=O)c3cccc4c3cc[nH]4

Canonical_SMILES O=C(c1cccc2c1cc[nH]2)N1CC[NH+](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/p+1/fC20H22N3O/h22H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-6.4266,-2.9134,0;-6.0896,-3.855,0;-5.7842,-2.1471,0;0,1.0058,0;;-5.1001,-4.0319,0;-4.7947,-2.324,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;.868,-.4978,0;-4.4476,-3.2674,0;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;-3.4633,-3.4434,0;2.6938,1.3169,0;.0008,-2.7473,0;-1.7406,-3.7515,0;1.7329,-2.7483,0;-6.9188,-2.8254,0;-6.4125,-4.2367,0;-5.9547,-1.6771,0;-.4337,1.2545,0;-.4327,-.2506,0;-4.9317,-4.5027,0;-4.4735,-1.9409,0;.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;-3.5513,-3.9356,0;-3.3752,-2.9513,0;2.8483,1.7924,0;-1.911,-4.2216,0;

Duplicates CHEMBL105802_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105802_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105802_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105802_p7.sdf

Formula	C₂₀H₂₂N₃O
MW	320.41
InChIKey	QGOAMMIGXAHGDL-RZAKWBMHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	3.2159
PSA	40.54
MR	104.679
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.30408
PM7_Total_Energy_ev	-3600.26633
PM7_Electronic_Energy_ev	-29113.92138
PM7_Dipole_Debye	9.20653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.104
PM7_LUMO_Energy_ev	-3.98
PM7_COSMO_Area_square_ang	343.61
PM7_COSMO_Volue_cubic_ang	404.09
PM7_Electron_Affinity_ev	3.98
PM7_Ionization_Energy_ev	11.104
PM7_Energy_Gap_ev	7.124
PM7_Global_Hardness_ev	3.562
PM7_Global_Softness_ev	0.2807411566535654
PM7_Chemical_Potential_ev	-7.542
PM7_Electronigativity_ev	7.542
PM7_Back_Donation_Energy_ev	-0.8905
PM7_Electrophilicity_ev	7.984526108927569
OPENEYE_Name	(4-benzylpiperazin-4-ium-1-yl)-(1~{H}-indol-4-yl)methanone
SMILES	c1ccc(cc1)C[NH+]2CCN(CC2)C(=O)c3cccc4c3cc[nH]4
Canonical_SMILES	O=C(c1cccc2c1cc[nH]2)N1CC[NH+](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/p+1/fC20H22N3O/h22H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-6.4266,-2.9134,0;-6.0896,-3.855,0;-5.7842,-2.1471,0;0,1.0058,0;;-5.1001,-4.0319,0;-4.7947,-2.324,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;.868,-.4978,0;-4.4476,-3.2674,0;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;-3.4633,-3.4434,0;2.6938,1.3169,0;.0008,-2.7473,0;-1.7406,-3.7515,0;1.7329,-2.7483,0;-6.9188,-2.8254,0;-6.4125,-4.2367,0;-5.9547,-1.6771,0;-.4337,1.2545,0;-.4327,-.2506,0;-4.9317,-4.5027,0;-4.4735,-1.9409,0;.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;-3.5513,-3.9356,0;-3.3752,-2.9513,0;2.8483,1.7924,0;-1.911,-4.2216,0;
Duplicates	CHEMBL105802_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105802_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105802_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105802_p7.sdf