CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193154_p7 (2535622)

Formula C₂₅H₂₈N₃O₄

MW 434.51

InChIKey FTJKKCWBRNSSAH-ZYMMLEJXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 3.9768

PSA 57.49

MR 130.391

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.33734

PM7_Total_Energy_ev -5179.56553

PM7_Electronic_Energy_ev -47181.3202

PM7_Dipole_Debye 18.39333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.493

PM7_LUMO_Energy_ev -3.617

PM7_COSMO_Area_square_ang 427.15

PM7_COSMO_Volue_cubic_ang 517.45

PM7_Electron_Affinity_ev 3.617

PM7_Ionization_Energy_ev 10.493

PM7_Energy_Gap_ev 6.876

PM7_Global_Hardness_ev 3.438

PM7_Global_Softness_ev 0.29086678301337987

PM7_Chemical_Potential_ev -7.055

PM7_Electronigativity_ev 7.055

PM7_Back_Donation_Energy_ev -0.8595

PM7_Electrophilicity_ev 7.238659831297266

OPENEYE_Name 7-[6-[(4-propylpiperazin-4-ium-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline

SMILES c1cc2c(c3c1cc(nc3)c4cc5c(cc4CN6CC[NH+](CC6)CCC)OCO5)OCO2

Canonical_SMILES CCC[NH+]1CCN(CC1)Cc1cc2OCOc2cc1c1ncc2c(c1)ccc1c2OCO1

InChI 1/C25H27N3O4/c1-2-5-27-6-8-28(9-7-27)14-18-11-23-24(31-15-30-23)12-19(18)21-10-17-3-4-22-25(32-16-29-22)20(17)13-26-21/h3-4,10-13H,2,5-9,14-16H2,1H3/p+1/fC25H28N3O4/h27H/q+1

InChI_3D 1S/C25H27N3O4/c1-2-5-27-6-8-28(9-7-27)14-18-11-23-24(31-15-30-23)12-19(18)21-10-17-3-4-22-25(32-16-29-22)20(17)13-26-21/h3-4,10-13H,2,5-9,14-16H2,1H3/p+1

AuxInfo 1/1/N:22,24,1,2,25,18,19,16,17,3,5,4,6,23,21,20,7,10,9,8,15,11,13,12,14,26,28,27,29,31,30,32/E:(6,7)(8,9)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d6s7;d4;d5s9;s2;s4;s5d12;s8d11;s3s9;;;s16;s17;;;;s10;s22;s24;s6d15;s16s17s23;s18s19s25;s11s20;s12s21;s13s21;s14s20;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s28;/rC:2.6038,-.4989,0;3.4748,.0022,0;.8679,-.4978,0;-.861,-1.5069,0;-2.6016,-.4985,0;.8679,1.5134,0;1.7371,0,0;1.7358,1.0056,0;-.8653,-.5012,0;-1.7356,.003,0;3.4726,1.0054,0;-1.7356,-2.0034,0;-2.607,-1.4985,0;2.6012,1.5124,0;;-.868,2.5005,0;-2.6028,2.5006,0;-.8679,3.5056,0;-2.6027,3.5057,0;3.817,2.5999,0;-2.9482,-3.0919,0;.1977,6.3074,0;-1.7355,1.003,0;-.4466,5.5427,0;-1.0909,4.7779,0;0,1.0056,0;-1.7354,2.003,0;-1.7353,4.0132,0;4.224,1.6775,0;-1.9466,-2.988,0;-3.3565,-2.1712,0;2.814,2.4976,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4283,-1.7575,0;-3.0341,-.2476,0;.8679,2.0134,0;-.6979,2.0303,0;-.3755,2.5868,0;-3.0953,2.5871,0;-2.773,2.0305,0;-.3757,3.4178,0;-.695,3.9748,0;-2.7755,3.9749,0;-3.0949,3.418,0;3.7146,3.0893,0;4.293,2.7529,0;-2.8449,-3.5811,0;-3.424,-3.2457,0;.5801,5.9852,0;-.1846,6.6296,0;.5199,6.6898,0;-2.2355,1.003,0;-1.2355,1.0029,0;-.829,5.8648,0;-.0642,5.2205,0;-1.4733,5.1001,0;-.7086,4.4558,0;-2.0574,4.3956,0;

Duplicates CHEMBL5193154_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193154_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193154_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193154_p7.sdf

Formula	C₂₅H₂₈N₃O₄
MW	434.51
InChIKey	FTJKKCWBRNSSAH-ZYMMLEJXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	3.9768
PSA	57.49
MR	130.391
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.33734
PM7_Total_Energy_ev	-5179.56553
PM7_Electronic_Energy_ev	-47181.3202
PM7_Dipole_Debye	18.39333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.493
PM7_LUMO_Energy_ev	-3.617
PM7_COSMO_Area_square_ang	427.15
PM7_COSMO_Volue_cubic_ang	517.45
PM7_Electron_Affinity_ev	3.617
PM7_Ionization_Energy_ev	10.493
PM7_Energy_Gap_ev	6.876
PM7_Global_Hardness_ev	3.438
PM7_Global_Softness_ev	0.29086678301337987
PM7_Chemical_Potential_ev	-7.055
PM7_Electronigativity_ev	7.055
PM7_Back_Donation_Energy_ev	-0.8595
PM7_Electrophilicity_ev	7.238659831297266
OPENEYE_Name	7-[6-[(4-propylpiperazin-4-ium-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline
SMILES	c1cc2c(c3c1cc(nc3)c4cc5c(cc4CN6CC[NH+](CC6)CCC)OCO5)OCO2
Canonical_SMILES	CCC[NH+]1CCN(CC1)Cc1cc2OCOc2cc1c1ncc2c(c1)ccc1c2OCO1
InChI	1/C25H27N3O4/c1-2-5-27-6-8-28(9-7-27)14-18-11-23-24(31-15-30-23)12-19(18)21-10-17-3-4-22-25(32-16-29-22)20(17)13-26-21/h3-4,10-13H,2,5-9,14-16H2,1H3/p+1/fC25H28N3O4/h27H/q+1
InChI_3D	1S/C25H27N3O4/c1-2-5-27-6-8-28(9-7-27)14-18-11-23-24(31-15-30-23)12-19(18)21-10-17-3-4-22-25(32-16-29-22)20(17)13-26-21/h3-4,10-13H,2,5-9,14-16H2,1H3/p+1
AuxInfo	1/1/N:22,24,1,2,25,18,19,16,17,3,5,4,6,23,21,20,7,10,9,8,15,11,13,12,14,26,28,27,29,31,30,32/E:(6,7)(8,9)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d6s7;d4;d5s9;s2;s4;s5d12;s8d11;s3s9;;;s16;s17;;;;s10;s22;s24;s6d15;s16s17s23;s18s19s25;s11s20;s12s21;s13s21;s14s20;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s28;/rC:2.6038,-.4989,0;3.4748,.0022,0;.8679,-.4978,0;-.861,-1.5069,0;-2.6016,-.4985,0;.8679,1.5134,0;1.7371,0,0;1.7358,1.0056,0;-.8653,-.5012,0;-1.7356,.003,0;3.4726,1.0054,0;-1.7356,-2.0034,0;-2.607,-1.4985,0;2.6012,1.5124,0;;-.868,2.5005,0;-2.6028,2.5006,0;-.8679,3.5056,0;-2.6027,3.5057,0;3.817,2.5999,0;-2.9482,-3.0919,0;.1977,6.3074,0;-1.7355,1.003,0;-.4466,5.5427,0;-1.0909,4.7779,0;0,1.0056,0;-1.7354,2.003,0;-1.7353,4.0132,0;4.224,1.6775,0;-1.9466,-2.988,0;-3.3565,-2.1712,0;2.814,2.4976,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4283,-1.7575,0;-3.0341,-.2476,0;.8679,2.0134,0;-.6979,2.0303,0;-.3755,2.5868,0;-3.0953,2.5871,0;-2.773,2.0305,0;-.3757,3.4178,0;-.695,3.9748,0;-2.7755,3.9749,0;-3.0949,3.418,0;3.7146,3.0893,0;4.293,2.7529,0;-2.8449,-3.5811,0;-3.424,-3.2457,0;.5801,5.9852,0;-.1846,6.6296,0;.5199,6.6898,0;-2.2355,1.003,0;-1.2355,1.0029,0;-.829,5.8648,0;-.0642,5.2205,0;-1.4733,5.1001,0;-.7086,4.4558,0;-2.0574,4.3956,0;
Duplicates	CHEMBL5193154_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193154_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193154_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193154_p7.sdf