CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186751_p7 (2528624)

Formula C₂₃H₂₂NO₃

MW 360.43

InChIKey CPTGUPXUXGUBOC-JITUIGMENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 4.5454

PSA 39.97

MR 108.918

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.28761

PM7_Total_Energy_ev -4186.92991

PM7_Electronic_Energy_ev -36145.41391

PM7_Dipole_Debye 3.70369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.712

PM7_LUMO_Energy_ev -3.964

PM7_COSMO_Area_square_ang 360.82

PM7_COSMO_Volue_cubic_ang 427.98

PM7_Electron_Affinity_ev 3.964

PM7_Ionization_Energy_ev 11.712

PM7_Energy_Gap_ev 7.748

PM7_Global_Hardness_ev 3.874

PM7_Global_Softness_ev 0.2581311306143521

PM7_Chemical_Potential_ev -7.838

PM7_Electronigativity_ev 7.838

PM7_Back_Donation_Energy_ev -0.9685

PM7_Electrophilicity_ev 7.929045431078988

OPENEYE_Name ethyl (1~{R},2~{R},14~{R})-13-oxa-1-azoniapentacyclo[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([NH+]4CCc5ccccc5C4O3)C(=O)OCC

Canonical_SMILES CCOC(=O)[C@@H]1[N@H+]2CCc3c([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/p+1/fC23H22NO3/h24H/q+1

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/p+1/t21-,22-/m1/s1

AuxInfo 1/1/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/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;3.9444,1.785,0;

Duplicates CHEMBL5186751_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186751_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186751_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186751_p7.sdf

Formula	C₂₃H₂₂NO₃
MW	360.43
InChIKey	CPTGUPXUXGUBOC-JITUIGMENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	4.5454
PSA	39.97
MR	108.918
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.28761
PM7_Total_Energy_ev	-4186.92991
PM7_Electronic_Energy_ev	-36145.41391
PM7_Dipole_Debye	3.70369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.712
PM7_LUMO_Energy_ev	-3.964
PM7_COSMO_Area_square_ang	360.82
PM7_COSMO_Volue_cubic_ang	427.98
PM7_Electron_Affinity_ev	3.964
PM7_Ionization_Energy_ev	11.712
PM7_Energy_Gap_ev	7.748
PM7_Global_Hardness_ev	3.874
PM7_Global_Softness_ev	0.2581311306143521
PM7_Chemical_Potential_ev	-7.838
PM7_Electronigativity_ev	7.838
PM7_Back_Donation_Energy_ev	-0.9685
PM7_Electrophilicity_ev	7.929045431078988
OPENEYE_Name	ethyl (1~{R},2~{R},14~{R})-13-oxa-1-azoniapentacyclo[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([NH+]4CCc5ccccc5C4O3)C(=O)OCC
Canonical_SMILES	CCOC(=O)[C@@H]1[N@H+]2CCc3c([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/p+1/fC23H22NO3/h24H/q+1
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/p+1/t21-,22-/m1/s1
AuxInfo	1/1/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/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;3.9444,1.785,0;
Duplicates	CHEMBL5186751_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186751_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186751_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186751_p7.sdf