CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193154_p0 (2535621)

Formula C₂₅H₂₇N₃O₄

MW 433.51

InChIKey FTJKKCWBRNSSAH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 3.7626

PSA 56.29

MR 129.428

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.62783

PM7_Total_Energy_ev -5172.10785

PM7_Electronic_Energy_ev -46443.15092

PM7_Dipole_Debye 2.68151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.47

PM7_LUMO_Energy_ev -1.005

PM7_COSMO_Area_square_ang 427.83

PM7_COSMO_Volue_cubic_ang 515.5

PM7_Electron_Affinity_ev 1.005

PM7_Ionization_Energy_ev 8.47

PM7_Energy_Gap_ev 7.465

PM7_Global_Hardness_ev 3.7325

PM7_Global_Softness_ev 0.2679169457468185

PM7_Chemical_Potential_ev -4.7375

PM7_Electronigativity_ev 4.7375

PM7_Back_Donation_Energy_ev -0.933125

PM7_Electrophilicity_ev 3.006551406563965

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

SMILES c1cc2c(c3c1cc(nc3)c4cc5c(cc4CN6CCN(CC6)CCC)OCO5)OCO2

Canonical_SMILES CCCN1CCN(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

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

AuxInfo 1/0/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)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-1.735,7.0132,0;-1.7355,1.003,0;-1.7351,6.0132,0;-1.7352,5.0132,0;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;-1.235,7.0131,0;-2.235,7.0132,0;-1.735,7.5132,0;-1.2355,1.0029,0;-2.2355,1.003,0;-2.2351,6.0132,0;-1.2351,6.0131,0;-2.2352,5.0132,0;-1.2352,5.0131,0;

Duplicates CHEMBL5193154_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193154_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193154_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193154_p0.sdf

Formula	C₂₅H₂₇N₃O₄
MW	433.51
InChIKey	FTJKKCWBRNSSAH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	3.7626
PSA	56.29
MR	129.428
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.62783
PM7_Total_Energy_ev	-5172.10785
PM7_Electronic_Energy_ev	-46443.15092
PM7_Dipole_Debye	2.68151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.47
PM7_LUMO_Energy_ev	-1.005
PM7_COSMO_Area_square_ang	427.83
PM7_COSMO_Volue_cubic_ang	515.5
PM7_Electron_Affinity_ev	1.005
PM7_Ionization_Energy_ev	8.47
PM7_Energy_Gap_ev	7.465
PM7_Global_Hardness_ev	3.7325
PM7_Global_Softness_ev	0.2679169457468185
PM7_Chemical_Potential_ev	-4.7375
PM7_Electronigativity_ev	4.7375
PM7_Back_Donation_Energy_ev	-0.933125
PM7_Electrophilicity_ev	3.006551406563965
OPENEYE_Name	7-[6-[(4-propylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline
SMILES	c1cc2c(c3c1cc(nc3)c4cc5c(cc4CN6CCN(CC6)CCC)OCO5)OCO2
Canonical_SMILES	CCCN1CCN(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
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
AuxInfo	1/0/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)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-1.735,7.0132,0;-1.7355,1.003,0;-1.7351,6.0132,0;-1.7352,5.0132,0;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;-1.235,7.0131,0;-2.235,7.0132,0;-1.735,7.5132,0;-1.2355,1.0029,0;-2.2355,1.003,0;-2.2351,6.0132,0;-1.2351,6.0131,0;-2.2352,5.0132,0;-1.2352,5.0131,0;
Duplicates	CHEMBL5193154_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193154_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193154_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193154_p0.sdf