CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104704_p7 (4896)

Formula C₂₀H₂₂N₃O

MW 320.41

InChIKey PVAQDJVMUHSIQD-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 2.99

logP 3.2159

PSA 40.54

MR 104.679

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 178.25521

PM7_Total_Energy_ev -3600.31732

PM7_Electronic_Energy_ev -28875.35779

PM7_Dipole_Debye 11.13148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.954

PM7_LUMO_Energy_ev -4.029

PM7_COSMO_Area_square_ang 346.82

PM7_COSMO_Volue_cubic_ang 401.58

PM7_Electron_Affinity_ev 4.029

PM7_Ionization_Energy_ev 10.954

PM7_Energy_Gap_ev 6.925

PM7_Global_Hardness_ev 3.4625

PM7_Global_Softness_ev 0.2888086642599278

PM7_Chemical_Potential_ev -7.4915

PM7_Electronigativity_ev 7.4915

PM7_Back_Donation_Energy_ev -0.865625

PM7_Electrophilicity_ev 8.104342563176896

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

SMILES c1ccc(cc1)C[NH+]2CCN(CC2)C(=O)c3cccc4c3[nH]cc4

Canonical_SMILES O=C(c1cccc2c1[nH]cc2)N1CC[NH+](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/p+1/fC20H22N3O/h22H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-6.4254,3.9332,0;-6.0879,4.8746,0;-5.7833,3.1665,0;;.868,-.4978,0;0,1.0058,0;-5.0983,5.0511,0;-4.7937,3.343,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;.868,1.5138,0;-4.4462,4.2862,0;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;-3.4617,4.4617,0;2.6938,1.3169,0;.002,3.7638,0;-1.7389,4.7689,0;1.734,3.7638,0;-6.9176,3.8455,0;-6.4106,5.2565,0;-5.9541,2.6966,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;-4.9296,5.5217,0;-4.4727,2.9596,0;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;-3.5495,4.9539,0;-3.374,3.9695,0;2.8483,1.7924,0;-1.909,5.2391,0;

Duplicates CHEMBL104704_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104704_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104704_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104704_p7.sdf

Formula	C₂₀H₂₂N₃O
MW	320.41
InChIKey	PVAQDJVMUHSIQD-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	2.99
logP	3.2159
PSA	40.54
MR	104.679
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	178.25521
PM7_Total_Energy_ev	-3600.31732
PM7_Electronic_Energy_ev	-28875.35779
PM7_Dipole_Debye	11.13148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.954
PM7_LUMO_Energy_ev	-4.029
PM7_COSMO_Area_square_ang	346.82
PM7_COSMO_Volue_cubic_ang	401.58
PM7_Electron_Affinity_ev	4.029
PM7_Ionization_Energy_ev	10.954
PM7_Energy_Gap_ev	6.925
PM7_Global_Hardness_ev	3.4625
PM7_Global_Softness_ev	0.2888086642599278
PM7_Chemical_Potential_ev	-7.4915
PM7_Electronigativity_ev	7.4915
PM7_Back_Donation_Energy_ev	-0.865625
PM7_Electrophilicity_ev	8.104342563176896
OPENEYE_Name	(4-benzylpiperazin-4-ium-1-yl)-(1~{H}-indol-7-yl)methanone
SMILES	c1ccc(cc1)C[NH+]2CCN(CC2)C(=O)c3cccc4c3[nH]cc4
Canonical_SMILES	O=C(c1cccc2c1[nH]cc2)N1CC[NH+](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/p+1/fC20H22N3O/h22H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-6.4254,3.9332,0;-6.0879,4.8746,0;-5.7833,3.1665,0;;.868,-.4978,0;0,1.0058,0;-5.0983,5.0511,0;-4.7937,3.343,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;.868,1.5138,0;-4.4462,4.2862,0;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;-3.4617,4.4617,0;2.6938,1.3169,0;.002,3.7638,0;-1.7389,4.7689,0;1.734,3.7638,0;-6.9176,3.8455,0;-6.4106,5.2565,0;-5.9541,2.6966,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;-4.9296,5.5217,0;-4.4727,2.9596,0;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;-3.5495,4.9539,0;-3.374,3.9695,0;2.8483,1.7924,0;-1.909,5.2391,0;
Duplicates	CHEMBL104704_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104704_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104704_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104704_p7.sdf