CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186751_p0 (2528623)

Formula C₂₃H₂₁NO₃

MW 359.42

InChIKey CPTGUPXUXGUBOC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 4.3312

PSA 38.77

MR 107.955

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.12476

PM7_Total_Energy_ev -4180.0047

PM7_Electronic_Energy_ev -35455.33259

PM7_Dipole_Debye 2.4277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.598

PM7_LUMO_Energy_ev -0.834

PM7_COSMO_Area_square_ang 366.91

PM7_COSMO_Volue_cubic_ang 423.91

PM7_Electron_Affinity_ev 0.834

PM7_Ionization_Energy_ev 8.598

PM7_Energy_Gap_ev 7.764

PM7_Global_Hardness_ev 3.882

PM7_Global_Softness_ev 0.2575991756826378

PM7_Chemical_Potential_ev -4.716

PM7_Electronigativity_ev 4.716

PM7_Back_Donation_Energy_ev -0.9705

PM7_Electrophilicity_ev 2.8645873261205566

OPENEYE_Name ethyl (1~{R},2~{R},14~{R})-13-oxa-1-azapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{15,20}]docosa-3(12),4,6,8,10,15,17,19-octaene-2-carboxylate

SMILES c1ccc2c(c1)ccc3c2C(N4CCc5ccccc5C4O3)C(=O)OCC

Canonical_SMILES CCOC(=O)[C@@H]1N2CCc3c([C@H]2Oc2c1c1ccccc1cc2)cccc3

InChI 1/C23H21NO3/c1-2-26-23(25)21-20-17-9-5-3-7-15(17)11-12-19(20)27-22-18-10-6-4-8-16(18)13-14-24(21)22/h3-12,21-22H,2,13-14H2,1H3

InChI_3D 1S/C23H21NO3/c1-2-26-23(25)21-20-17-9-5-3-7-15(17)11-12-19(20)27-22-18-10-6-4-8-16(18)13-14-24(21)22/h3-12,21-22H,2,13-14H2,1H3/t21-,22-/m1/s1

AuxInfo 1/0/N:22,23,1,3,2,4,5,8,6,9,7,10,18,19,11,13,12,14,16,15,20,21,17,24,25,27,26/rA:48cCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s3;s4;d7;d5s7;d6s11;d8;d9s13;s12;s10d15;;s13;s18;s15s17;s14;;s22;s19s20s21;d17;s16s21;s17s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;/rC:;.8815,-.5093,0;6.9774,4.0729,0;6.098,4.5685,0;.0015,1.0204,0;1.7652,.0006,0;.876,2.5375,0;6.984,3.0677,0;5.2362,4.0581,0;1.7476,3.047,0;.8793,1.5294,0;1.7571,1.0226,0;6.1186,2.5602,0;5.2451,3.0582,0;2.6311,1.5313,0;2.6311,2.5425,0;4.6344,-.3093,0;6.1305,1.544,0;5.2553,1.0344,0;3.5054,1.0278,0;4.3756,2.5493,0;5.5854,-2.7782,0;4.9403,-2.0142,0;4.3782,1.5364,0;5.6186,-.1327,0;3.5004,3.0482,0;4.2952,-1.2501,0;-.4332,-.2496,0;.8814,-1.0093,0;7.4083,4.3266,0;6.0926,5.0685,0;-.4316,1.2703,0;2.1992,-.2477,0;.4419,2.7856,0;7.4187,2.8206,0;4.8007,4.3038,0;1.7451,3.547,0;6.6221,1.6353,0;6.3045,1.0752,0;5.5781,.6526,0;4.9353,.6502,0;3.1848,.6441,0;4.3727,3.0493,0;5.2034,-3.1008,0;5.9675,-2.4557,0;5.908,-3.1603,0;5.3224,-1.6916,0;4.5583,-2.3367,0;

Duplicates CHEMBL5186751_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186751_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186751_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186751_p0.sdf

Formula	C₂₃H₂₁NO₃
MW	359.42
InChIKey	CPTGUPXUXGUBOC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	4.3312
PSA	38.77
MR	107.955
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.12476
PM7_Total_Energy_ev	-4180.0047
PM7_Electronic_Energy_ev	-35455.33259
PM7_Dipole_Debye	2.4277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.598
PM7_LUMO_Energy_ev	-0.834
PM7_COSMO_Area_square_ang	366.91
PM7_COSMO_Volue_cubic_ang	423.91
PM7_Electron_Affinity_ev	0.834
PM7_Ionization_Energy_ev	8.598
PM7_Energy_Gap_ev	7.764
PM7_Global_Hardness_ev	3.882
PM7_Global_Softness_ev	0.2575991756826378
PM7_Chemical_Potential_ev	-4.716
PM7_Electronigativity_ev	4.716
PM7_Back_Donation_Energy_ev	-0.9705
PM7_Electrophilicity_ev	2.8645873261205566
OPENEYE_Name	ethyl (1~{R},2~{R},14~{R})-13-oxa-1-azapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{15,20}]docosa-3(12),4,6,8,10,15,17,19-octaene-2-carboxylate
SMILES	c1ccc2c(c1)ccc3c2C(N4CCc5ccccc5C4O3)C(=O)OCC
Canonical_SMILES	CCOC(=O)[C@@H]1N2CCc3c([C@H]2Oc2c1c1ccccc1cc2)cccc3
InChI	1/C23H21NO3/c1-2-26-23(25)21-20-17-9-5-3-7-15(17)11-12-19(20)27-22-18-10-6-4-8-16(18)13-14-24(21)22/h3-12,21-22H,2,13-14H2,1H3
InChI_3D	1S/C23H21NO3/c1-2-26-23(25)21-20-17-9-5-3-7-15(17)11-12-19(20)27-22-18-10-6-4-8-16(18)13-14-24(21)22/h3-12,21-22H,2,13-14H2,1H3/t21-,22-/m1/s1
AuxInfo	1/0/N:22,23,1,3,2,4,5,8,6,9,7,10,18,19,11,13,12,14,16,15,20,21,17,24,25,27,26/rA:48cCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s3;s4;d7;d5s7;d6s11;d8;d9s13;s12;s10d15;;s13;s18;s15s17;s14;;s22;s19s20s21;d17;s16s21;s17s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;/rC:;.8815,-.5093,0;6.9774,4.0729,0;6.098,4.5685,0;.0015,1.0204,0;1.7652,.0006,0;.876,2.5375,0;6.984,3.0677,0;5.2362,4.0581,0;1.7476,3.047,0;.8793,1.5294,0;1.7571,1.0226,0;6.1186,2.5602,0;5.2451,3.0582,0;2.6311,1.5313,0;2.6311,2.5425,0;4.6344,-.3093,0;6.1305,1.544,0;5.2553,1.0344,0;3.5054,1.0278,0;4.3756,2.5493,0;5.5854,-2.7782,0;4.9403,-2.0142,0;4.3782,1.5364,0;5.6186,-.1327,0;3.5004,3.0482,0;4.2952,-1.2501,0;-.4332,-.2496,0;.8814,-1.0093,0;7.4083,4.3266,0;6.0926,5.0685,0;-.4316,1.2703,0;2.1992,-.2477,0;.4419,2.7856,0;7.4187,2.8206,0;4.8007,4.3038,0;1.7451,3.547,0;6.6221,1.6353,0;6.3045,1.0752,0;5.5781,.6526,0;4.9353,.6502,0;3.1848,.6441,0;4.3727,3.0493,0;5.2034,-3.1008,0;5.9675,-2.4557,0;5.908,-3.1603,0;5.3224,-1.6916,0;4.5583,-2.3367,0;
Duplicates	CHEMBL5186751_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186751_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186751_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186751_p0.sdf