CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196023_p0 (2538781)

Formula C₂₃H₂₃N₃O₂

MW 373.45

InChIKey NIBUWWIMUNKMDX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 2.9482

PSA 45.67

MR 117.454

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.48134

PM7_Total_Energy_ev -4283.20446

PM7_Electronic_Energy_ev -34708.00652

PM7_Dipole_Debye 1.86395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.828

PM7_LUMO_Energy_ev -1.831

PM7_COSMO_Area_square_ang 394.75

PM7_COSMO_Volue_cubic_ang 442.49

PM7_Electron_Affinity_ev 1.831

PM7_Ionization_Energy_ev 8.828

PM7_Energy_Gap_ev 6.997

PM7_Global_Hardness_ev 3.4985

PM7_Global_Softness_ev 0.28583678719451194

PM7_Chemical_Potential_ev -5.3295

PM7_Electronigativity_ev 5.3295

PM7_Back_Donation_Energy_ev -0.874625

PM7_Electrophilicity_ev 4.05939263255681

OPENEYE_Name 11-[2-(4-methylpiperazin-1-yl)ethoxy]-16-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one

SMILES c1ccc2c(c1)-c3c4c(ccn3)cc(cc4C2=O)OCCN5CCN(CC5)C

Canonical_SMILES CN1CCN(CC1)CCOc1cc2ccnc3c2c(c1)C(=O)c1c3cccc1

InChI 1/C23H23N3O2/c1-25-8-10-26(11-9-25)12-13-28-17-14-16-6-7-24-22-18-4-2-3-5-19(18)23(27)20(15-17)21(16)22/h2-7,14-15H,8-13H2,1H3

InChI_3D 1S/C23H23N3O2/c1-25-8-10-26(11-9-25)12-13-28-17-14-16-6-7-24-22-18-4-2-3-5-19(18)23(27)20(15-17)21(16)22/h2-7,14-15H,8-13H2,1H3

AuxInfo 1/0/N:21,1,2,3,4,5,8,17,18,19,20,22,23,6,7,9,14,11,12,13,10,15,16,24,25,26,27,28/E:(8,9)(10,11)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;s5d6;s9;d3;d4s11;s7d10;s6d7;s10s11;s12s13;;;s17;s18;;;s22;s8d15;s17s18s21;s19s20s22;d16;s14s23;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:.0014,1.0126,0;;.8727,1.5179,0;.8749,-.5054,0;4.3484,2.5419,0;5.2458,1.0402,0;4.3788,-.4915,0;3.473,3.0368,0;4.3547,1.5371,0;3.4933,1.0293,0;1.7483,1.0172,0;1.7493,.005,0;3.4985,.0102,0;5.2552,.0208,0;2.6179,1.524,0;2.6248,-.4979,0;9.5771,2.5599,0;10.4555,1.0639,0;8.7104,2.051,0;9.5887,.555,0;11.3078,2.5702,0;7.8496,.5398,0;6.9872,.0335,0;2.604,2.5267,0;10.4454,2.0639,0;8.7119,1.0461,0;2.6275,-1.4979,0;6.1249,-.4729,0;-.4317,1.2625,0;-.4332,-.2496,0;.8712,2.0179,0;.876,-1.0054,0;4.7795,2.7952,0;5.6758,1.2954,0;4.3815,-.9915,0;3.4689,3.5368,0;9.8964,2.9447,0;9.2533,2.9409,0;10.6303,.5955,0;10.9471,1.1552,0;8.5368,2.5199,0;8.2183,1.9625,0;9.2716,.1684,0;9.9136,.175,0;11.5609,2.139,0;11.0546,3.0013,0;11.7389,2.8233,0;7.5964,.9709,0;8.1027,.1086,0;7.2404,-.3977,0;6.734,.4646,0;

Duplicates CHEMBL5196023_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196023_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196023_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196023_p0.sdf

Formula	C₂₃H₂₃N₃O₂
MW	373.45
InChIKey	NIBUWWIMUNKMDX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	2.9482
PSA	45.67
MR	117.454
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.48134
PM7_Total_Energy_ev	-4283.20446
PM7_Electronic_Energy_ev	-34708.00652
PM7_Dipole_Debye	1.86395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.828
PM7_LUMO_Energy_ev	-1.831
PM7_COSMO_Area_square_ang	394.75
PM7_COSMO_Volue_cubic_ang	442.49
PM7_Electron_Affinity_ev	1.831
PM7_Ionization_Energy_ev	8.828
PM7_Energy_Gap_ev	6.997
PM7_Global_Hardness_ev	3.4985
PM7_Global_Softness_ev	0.28583678719451194
PM7_Chemical_Potential_ev	-5.3295
PM7_Electronigativity_ev	5.3295
PM7_Back_Donation_Energy_ev	-0.874625
PM7_Electrophilicity_ev	4.05939263255681
OPENEYE_Name	11-[2-(4-methylpiperazin-1-yl)ethoxy]-16-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
SMILES	c1ccc2c(c1)-c3c4c(ccn3)cc(cc4C2=O)OCCN5CCN(CC5)C
Canonical_SMILES	CN1CCN(CC1)CCOc1cc2ccnc3c2c(c1)C(=O)c1c3cccc1
InChI	1/C23H23N3O2/c1-25-8-10-26(11-9-25)12-13-28-17-14-16-6-7-24-22-18-4-2-3-5-19(18)23(27)20(15-17)21(16)22/h2-7,14-15H,8-13H2,1H3
InChI_3D	1S/C23H23N3O2/c1-25-8-10-26(11-9-25)12-13-28-17-14-16-6-7-24-22-18-4-2-3-5-19(18)23(27)20(15-17)21(16)22/h2-7,14-15H,8-13H2,1H3
AuxInfo	1/0/N:21,1,2,3,4,5,8,17,18,19,20,22,23,6,7,9,14,11,12,13,10,15,16,24,25,26,27,28/E:(8,9)(10,11)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;s5d6;s9;d3;d4s11;s7d10;s6d7;s10s11;s12s13;;;s17;s18;;;s22;s8d15;s17s18s21;s19s20s22;d16;s14s23;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:.0014,1.0126,0;;.8727,1.5179,0;.8749,-.5054,0;4.3484,2.5419,0;5.2458,1.0402,0;4.3788,-.4915,0;3.473,3.0368,0;4.3547,1.5371,0;3.4933,1.0293,0;1.7483,1.0172,0;1.7493,.005,0;3.4985,.0102,0;5.2552,.0208,0;2.6179,1.524,0;2.6248,-.4979,0;9.5771,2.5599,0;10.4555,1.0639,0;8.7104,2.051,0;9.5887,.555,0;11.3078,2.5702,0;7.8496,.5398,0;6.9872,.0335,0;2.604,2.5267,0;10.4454,2.0639,0;8.7119,1.0461,0;2.6275,-1.4979,0;6.1249,-.4729,0;-.4317,1.2625,0;-.4332,-.2496,0;.8712,2.0179,0;.876,-1.0054,0;4.7795,2.7952,0;5.6758,1.2954,0;4.3815,-.9915,0;3.4689,3.5368,0;9.8964,2.9447,0;9.2533,2.9409,0;10.6303,.5955,0;10.9471,1.1552,0;8.5368,2.5199,0;8.2183,1.9625,0;9.2716,.1684,0;9.9136,.175,0;11.5609,2.139,0;11.0546,3.0013,0;11.7389,2.8233,0;7.5964,.9709,0;8.1027,.1086,0;7.2404,-.3977,0;6.734,.4646,0;
Duplicates	CHEMBL5196023_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196023_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196023_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196023_p0.sdf