CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197743_p0 (2540638)

Formula C₂₇H₂₅N₃O₃

MW 439.51

InChIKey SUBIUEBFOKFVKJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 3.3817

PSA 66.65

MR 132.017

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.49865

PM7_Total_Energy_ev -5095.42139

PM7_Electronic_Energy_ev -45143.13047

PM7_Dipole_Debye 5.85042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.99

PM7_LUMO_Energy_ev -1.801

PM7_COSMO_Area_square_ang 445.35

PM7_COSMO_Volue_cubic_ang 522.29

PM7_Electron_Affinity_ev 1.801

PM7_Ionization_Energy_ev 8.99

PM7_Energy_Gap_ev 7.189

PM7_Global_Hardness_ev 3.5945

PM7_Global_Softness_ev 0.2782028098483795

PM7_Chemical_Potential_ev -5.3955

PM7_Electronigativity_ev 5.3955

PM7_Back_Donation_Energy_ev -0.898625

PM7_Electrophilicity_ev 4.0494394561135065

OPENEYE_Name 2-[(4-benzylpiperazin-1-yl)methyl]-4,5-dihydronaphtho[2,1-g][1,3]benzoxazole-6,7-dione

SMILES c1ccc(cc1)CN2CCN(CC2)Cc3nc4c(o3)C5=C(C(=O)C(=O)c6c5cccc6)CC4

Canonical_SMILES O=C1C(=O)c2ccccc2C2=C1CCc1c2oc(n1)CN1CCN(CC1)Cc1ccccc1

InChI 1/C27H25N3O3/c31-25-20-9-5-4-8-19(20)24-21(26(25)32)10-11-22-27(24)33-23(28-22)17-30-14-12-29(13-15-30)16-18-6-2-1-3-7-18/h1-9H,10-17H2

InChI_3D 1S/C27H25N3O3/c31-25-20-9-5-4-8-19(20)24-21(26(25)32)10-11-22-27(24)33-23(28-22)17-30-14-12-29(13-15-30)16-18-6-2-1-3-7-18/h1-9H,10-17H2

AuxInfo 1/0/N:1,4,5,2,3,8,9,6,7,21,20,22,23,24,25,26,27,12,10,11,18,14,15,16,17,19,13,28,29,30,31,32,33/E:(2,3)(6,7)(12,13)(14,15)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;d13;;s10s13;s11;d16;s17s18;s14;s18s20;;;s22;s23;s12;s15;s14d15;s22s23s26;s24s25s27;d17;d19;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:.8674,-4.508,0;4.3674,5.0514,0;4.8674,5.9175,0;-.0001,-4.0105,0;1.7349,-4.0105,0;3.3674,5.0514,0;4.3674,6.7835,0;-.0001,-3.0053,0;1.7349,-3.0053,0;2.8674,5.9175,0;3.3674,6.7835,0;.8674,-2.4976,0;1.3674,5.0514,0;.3674,5.0514,0;.8674,3.5126,0;1.8674,5.9175,0;2.8674,7.6495,0;1.3674,6.7835,0;1.8674,7.6495,0;-.1326,5.9175,0;.3674,6.7835,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,2.5126,0;.0584,4.1004,0;.8674,-.4976,0;.8674,1.5126,0;3.3674,8.5155,0;1.3674,8.5155,0;1.6764,4.1004,0;.8674,-5.008,0;4.6174,4.6184,0;5.3674,5.9175,0;-.4328,-4.2611,0;2.1675,-4.2611,0;3.1174,4.6184,0;4.6174,7.2165,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-.5156,5.5961,0;-.5156,6.2389,0;-.1024,6.9545,0;.4542,7.2759,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;

Duplicates CHEMBL5197743_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197743_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197743_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197743_p0.sdf

Formula	C₂₇H₂₅N₃O₃
MW	439.51
InChIKey	SUBIUEBFOKFVKJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	3.3817
PSA	66.65
MR	132.017
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.49865
PM7_Total_Energy_ev	-5095.42139
PM7_Electronic_Energy_ev	-45143.13047
PM7_Dipole_Debye	5.85042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.99
PM7_LUMO_Energy_ev	-1.801
PM7_COSMO_Area_square_ang	445.35
PM7_COSMO_Volue_cubic_ang	522.29
PM7_Electron_Affinity_ev	1.801
PM7_Ionization_Energy_ev	8.99
PM7_Energy_Gap_ev	7.189
PM7_Global_Hardness_ev	3.5945
PM7_Global_Softness_ev	0.2782028098483795
PM7_Chemical_Potential_ev	-5.3955
PM7_Electronigativity_ev	5.3955
PM7_Back_Donation_Energy_ev	-0.898625
PM7_Electrophilicity_ev	4.0494394561135065
OPENEYE_Name	2-[(4-benzylpiperazin-1-yl)methyl]-4,5-dihydronaphtho[2,1-g][1,3]benzoxazole-6,7-dione
SMILES	c1ccc(cc1)CN2CCN(CC2)Cc3nc4c(o3)C5=C(C(=O)C(=O)c6c5cccc6)CC4
Canonical_SMILES	O=C1C(=O)c2ccccc2C2=C1CCc1c2oc(n1)CN1CCN(CC1)Cc1ccccc1
InChI	1/C27H25N3O3/c31-25-20-9-5-4-8-19(20)24-21(26(25)32)10-11-22-27(24)33-23(28-22)17-30-14-12-29(13-15-30)16-18-6-2-1-3-7-18/h1-9H,10-17H2
InChI_3D	1S/C27H25N3O3/c31-25-20-9-5-4-8-19(20)24-21(26(25)32)10-11-22-27(24)33-23(28-22)17-30-14-12-29(13-15-30)16-18-6-2-1-3-7-18/h1-9H,10-17H2
AuxInfo	1/0/N:1,4,5,2,3,8,9,6,7,21,20,22,23,24,25,26,27,12,10,11,18,14,15,16,17,19,13,28,29,30,31,32,33/E:(2,3)(6,7)(12,13)(14,15)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;d13;;s10s13;s11;d16;s17s18;s14;s18s20;;;s22;s23;s12;s15;s14d15;s22s23s26;s24s25s27;d17;d19;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:.8674,-4.508,0;4.3674,5.0514,0;4.8674,5.9175,0;-.0001,-4.0105,0;1.7349,-4.0105,0;3.3674,5.0514,0;4.3674,6.7835,0;-.0001,-3.0053,0;1.7349,-3.0053,0;2.8674,5.9175,0;3.3674,6.7835,0;.8674,-2.4976,0;1.3674,5.0514,0;.3674,5.0514,0;.8674,3.5126,0;1.8674,5.9175,0;2.8674,7.6495,0;1.3674,6.7835,0;1.8674,7.6495,0;-.1326,5.9175,0;.3674,6.7835,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,2.5126,0;.0584,4.1004,0;.8674,-.4976,0;.8674,1.5126,0;3.3674,8.5155,0;1.3674,8.5155,0;1.6764,4.1004,0;.8674,-5.008,0;4.6174,4.6184,0;5.3674,5.9175,0;-.4328,-4.2611,0;2.1675,-4.2611,0;3.1174,4.6184,0;4.6174,7.2165,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-.5156,5.5961,0;-.5156,6.2389,0;-.1024,6.9545,0;.4542,7.2759,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;
Duplicates	CHEMBL5197743_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197743_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197743_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197743_p0.sdf