CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192088_p0 (2534457)

Formula C₂₃H₂₃N₃O₄

MW 405.45

InChIKey GVDZELNIMNIXJF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 58

Rotat_Bonds 3

Unbranched_Chain 1

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 2.68

logP 2.9824

PSA 56.29

MR 119.814

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.07363

PM7_Total_Energy_ev -4872.2245

PM7_Electronic_Energy_ev -42008.98754

PM7_Dipole_Debye 2.63154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.473

PM7_LUMO_Energy_ev -1.009

PM7_COSMO_Area_square_ang 389.85

PM7_COSMO_Volue_cubic_ang 473.59

PM7_Electron_Affinity_ev 1.009

PM7_Ionization_Energy_ev 8.473

PM7_Energy_Gap_ev 7.464

PM7_Global_Hardness_ev 3.732

PM7_Global_Softness_ev 0.2679528403001072

PM7_Chemical_Potential_ev -4.741

PM7_Electronigativity_ev 4.741

PM7_Back_Donation_Energy_ev -0.933

PM7_Electrophilicity_ev 3.011398847802787

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

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

Canonical_SMILES CN1CCN(CC1)Cc1cc2OCOc2cc1c1ncc2c(c1)ccc1c2OCO1

InChI 1/C23H23N3O4/c1-25-4-6-26(7-5-25)12-16-9-21-22(29-13-28-21)10-17(16)19-8-15-2-3-20-23(30-14-27-20)18(15)11-24-19/h2-3,8-11H,4-7,12-14H2,1H3

InChI_3D 1S/C23H23N3O4/c1-25-4-6-26(7-5-25)12-16-9-21-22(29-13-28-21)10-17(16)19-8-15-2-3-20-23(30-14-27-20)18(15)11-24-19/h2-3,8-11H,4-7,12-14H2,1H3

AuxInfo 1/0/N:22,1,2,16,17,18,19,3,5,4,6,23,21,20,7,10,9,8,15,11,13,12,14,24,25,26,27,29,28,30/E:(4,5)(6,7)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d6s7;d4;d5s9;s2;s4;s5d12;s8d11;s3s9;;;s16;s17;;;;s10;s6d15;s16s17s22;s18s19s23;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;/rC:2.6038,-.4989,0;3.4748,.0022,0;.8679,-.4978,0;-1.7355,.0029,0;-1.7268,-2.0087,0;.8679,1.5134,0;1.7371,0,0;1.7358,1.0056,0;-.8653,-.5012,0;-.861,-1.507,0;3.4726,1.0054,0;-2.6013,-.5087,0;-2.5969,-1.5158,0;2.6012,1.5124,0;;1.7547,-4.0069,0;2.6177,-2.5019,0;.8828,-3.5069,0;1.7458,-2.0019,0;3.817,2.5999,0;-4.1489,-1.0191,0;3.4853,-3.9994,0;.0065,-2.0045,0;0,1.0056,0;2.6178,-3.5019,0;.874,-2.5019,0;4.224,1.6775,0;-3.5604,-.2019,0;-3.5534,-1.8313,0;2.814,2.4976,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-1.7377,.5029,0;-1.7243,-2.5087,0;.8679,2.0134,0;2.0779,-4.3883,0;1.4348,-4.3911,0;2.7877,-2.0318,0;3.1102,-2.5882,0;.714,-3.9775,0;.3898,-3.4234,0;1.4247,-1.6186,0;2.0668,-1.6186,0;3.7146,3.0893,0;4.293,2.7529,0;-4.5219,-.6861,0;-4.519,-1.3552,0;3.7341,-3.5657,0;3.2366,-4.4331,0;3.9191,-4.2481,0;-.2422,-2.4382,0;.2553,-1.5707,0;

Duplicates CHEMBL5192088_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192088_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192088_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192088_p0.sdf

Formula	C₂₃H₂₃N₃O₄
MW	405.45
InChIKey	GVDZELNIMNIXJF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	58
Rotat_Bonds	3
Unbranched_Chain	1
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	2.68
logP	2.9824
PSA	56.29
MR	119.814
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.07363
PM7_Total_Energy_ev	-4872.2245
PM7_Electronic_Energy_ev	-42008.98754
PM7_Dipole_Debye	2.63154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.473
PM7_LUMO_Energy_ev	-1.009
PM7_COSMO_Area_square_ang	389.85
PM7_COSMO_Volue_cubic_ang	473.59
PM7_Electron_Affinity_ev	1.009
PM7_Ionization_Energy_ev	8.473
PM7_Energy_Gap_ev	7.464
PM7_Global_Hardness_ev	3.732
PM7_Global_Softness_ev	0.2679528403001072
PM7_Chemical_Potential_ev	-4.741
PM7_Electronigativity_ev	4.741
PM7_Back_Donation_Energy_ev	-0.933
PM7_Electrophilicity_ev	3.011398847802787
OPENEYE_Name	7-[6-[(4-methylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline
SMILES	c1cc2c(c3c1cc(nc3)c4cc5c(cc4CN6CCN(CC6)C)OCO5)OCO2
Canonical_SMILES	CN1CCN(CC1)Cc1cc2OCOc2cc1c1ncc2c(c1)ccc1c2OCO1
InChI	1/C23H23N3O4/c1-25-4-6-26(7-5-25)12-16-9-21-22(29-13-28-21)10-17(16)19-8-15-2-3-20-23(30-14-27-20)18(15)11-24-19/h2-3,8-11H,4-7,12-14H2,1H3
InChI_3D	1S/C23H23N3O4/c1-25-4-6-26(7-5-25)12-16-9-21-22(29-13-28-21)10-17(16)19-8-15-2-3-20-23(30-14-27-20)18(15)11-24-19/h2-3,8-11H,4-7,12-14H2,1H3
AuxInfo	1/0/N:22,1,2,16,17,18,19,3,5,4,6,23,21,20,7,10,9,8,15,11,13,12,14,24,25,26,27,29,28,30/E:(4,5)(6,7)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d6s7;d4;d5s9;s2;s4;s5d12;s8d11;s3s9;;;s16;s17;;;;s10;s6d15;s16s17s22;s18s19s23;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;/rC:2.6038,-.4989,0;3.4748,.0022,0;.8679,-.4978,0;-1.7355,.0029,0;-1.7268,-2.0087,0;.8679,1.5134,0;1.7371,0,0;1.7358,1.0056,0;-.8653,-.5012,0;-.861,-1.507,0;3.4726,1.0054,0;-2.6013,-.5087,0;-2.5969,-1.5158,0;2.6012,1.5124,0;;1.7547,-4.0069,0;2.6177,-2.5019,0;.8828,-3.5069,0;1.7458,-2.0019,0;3.817,2.5999,0;-4.1489,-1.0191,0;3.4853,-3.9994,0;.0065,-2.0045,0;0,1.0056,0;2.6178,-3.5019,0;.874,-2.5019,0;4.224,1.6775,0;-3.5604,-.2019,0;-3.5534,-1.8313,0;2.814,2.4976,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-1.7377,.5029,0;-1.7243,-2.5087,0;.8679,2.0134,0;2.0779,-4.3883,0;1.4348,-4.3911,0;2.7877,-2.0318,0;3.1102,-2.5882,0;.714,-3.9775,0;.3898,-3.4234,0;1.4247,-1.6186,0;2.0668,-1.6186,0;3.7146,3.0893,0;4.293,2.7529,0;-4.5219,-.6861,0;-4.519,-1.3552,0;3.7341,-3.5657,0;3.2366,-4.4331,0;3.9191,-4.2481,0;-.2422,-2.4382,0;.2553,-1.5707,0;
Duplicates	CHEMBL5192088_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192088_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192088_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192088_p0.sdf