CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102348_s0_t0 (2506)

Formula C₂₃H₁₇NO₅

MW 387.39

InChIKey YBEOAYIBFDLFOR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.89

logP 4.0484

PSA 68.23

MR 112.06

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.8026

PM7_Total_Energy_ev -4713.12371

PM7_Electronic_Energy_ev -38820.53965

PM7_Dipole_Debye 1.87486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.049

PM7_LUMO_Energy_ev -1.814

PM7_COSMO_Area_square_ang 369.26

PM7_COSMO_Volue_cubic_ang 435.36

PM7_Electron_Affinity_ev 1.814

PM7_Ionization_Energy_ev 8.049

PM7_Energy_Gap_ev 6.235

PM7_Global_Hardness_ev 3.1175

PM7_Global_Softness_ev 0.32076984763432237

PM7_Chemical_Potential_ev -4.9315

PM7_Electronigativity_ev 4.9315

PM7_Back_Donation_Energy_ev -0.779375

PM7_Electrophilicity_ev 3.9005119887730553

OPENEYE_Name methyl (2~{R})-2-(1,3-benzodioxol-5-yl)-2-(10-oxidoacridin-10-ium-9-yl)acetate

SMILES c1ccc2c(c1)c(c3ccccc3[n+]2[O-])C(c4ccc5c(c4)OCO5)C(=O)OC

Canonical_SMILES COC(=O)[C@@H](C1C2CCCCC2N(C2C1CCCC2)O)c1ccc2c(c1)OCO2

InChI 1/C23H17NO5/c1-27-23(25)21(14-10-11-19-20(12-14)29-13-28-19)22-15-6-2-4-8-17(15)24(26)18-9-5-3-7-16(18)22/h2-12,21H,13H2,1H3

InChI_3D 1S/C23H31NO5/c1-27-23(25)21(14-10-11-19-20(12-14)29-13-28-19)22-15-6-2-4-8-17(15)24(26)18-9-5-3-7-16(18)22/h10-12,15-18,21-22,26H,2-9,13H2,1H3/t15?,16?,17?,18?,21-,22?/m1/s1

AuxInfo 1/0/N:22,1,2,3,4,5,6,8,9,7,10,11,21,14,12,13,16,17,18,19,23,15,20,24,26,25,29,27,28/E:(2,3)(4,5)(6,7)(8,9)(15,16)(17,18)/CRV:24.5/rA:46cCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;s3;d4;d7;;d5;s6;s7d11;s12d13;d8s12;s9s13;s10;s11d18;;;;s14s15s20;s16d17;s24;d20;s18s21;s19s21;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s22;s23;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;3.4608,4.5131,0;.8679,-1.5033,0;4.3422,-1.5068,0;3.4626,5.5188,0;1.7246,4.5059,0;1.7358,0,0;3.4735,.0022,0;2.5918,4.0067,0;2.6012,.5067,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.5867,6.013,0;1.7166,5.5059,0;1.5965,2.254,0;1.3713,7.0984,0;.0942,3.116,0;2.5965,2.2567,0;2.6038,-1.5046,0;2.6029,-2.5046,0;1.0988,1.3867,0;2.3731,6.9971,0;.9654,6.1767,0;1.0942,3.1187,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;3.8941,4.2636,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.8946,5.7706,0;1.2928,4.2539,0;1.4733,7.5879,0;.8951,7.251,0;.0929,3.616,0;.0956,2.616,0;-.4058,3.1147,0;3.0965,2.258,0;

Duplicates CHEMBL102348_s0_t0;CHEMBL102348_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102348_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102348_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102348_s0_t0.sdf

Formula	C₂₃H₁₇NO₅
MW	387.39
InChIKey	YBEOAYIBFDLFOR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.89
logP	4.0484
PSA	68.23
MR	112.06
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.8026
PM7_Total_Energy_ev	-4713.12371
PM7_Electronic_Energy_ev	-38820.53965
PM7_Dipole_Debye	1.87486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.049
PM7_LUMO_Energy_ev	-1.814
PM7_COSMO_Area_square_ang	369.26
PM7_COSMO_Volue_cubic_ang	435.36
PM7_Electron_Affinity_ev	1.814
PM7_Ionization_Energy_ev	8.049
PM7_Energy_Gap_ev	6.235
PM7_Global_Hardness_ev	3.1175
PM7_Global_Softness_ev	0.32076984763432237
PM7_Chemical_Potential_ev	-4.9315
PM7_Electronigativity_ev	4.9315
PM7_Back_Donation_Energy_ev	-0.779375
PM7_Electrophilicity_ev	3.9005119887730553
OPENEYE_Name	methyl (2~{R})-2-(1,3-benzodioxol-5-yl)-2-(10-oxidoacridin-10-ium-9-yl)acetate
SMILES	c1ccc2c(c1)c(c3ccccc3[n+]2[O-])C(c4ccc5c(c4)OCO5)C(=O)OC
Canonical_SMILES	COC(=O)[C@@H](C1C2CCCCC2N(C2C1CCCC2)O)c1ccc2c(c1)OCO2
InChI	1/C23H17NO5/c1-27-23(25)21(14-10-11-19-20(12-14)29-13-28-19)22-15-6-2-4-8-17(15)24(26)18-9-5-3-7-16(18)22/h2-12,21H,13H2,1H3
InChI_3D	1S/C23H31NO5/c1-27-23(25)21(14-10-11-19-20(12-14)29-13-28-19)22-15-6-2-4-8-17(15)24(26)18-9-5-3-7-16(18)22/h10-12,15-18,21-22,26H,2-9,13H2,1H3/t15?,16?,17?,18?,21-,22?/m1/s1
AuxInfo	1/0/N:22,1,2,3,4,5,6,8,9,7,10,11,21,14,12,13,16,17,18,19,23,15,20,24,26,25,29,27,28/E:(2,3)(4,5)(6,7)(8,9)(15,16)(17,18)/CRV:24.5/rA:46cCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;s3;d4;d7;;d5;s6;s7d11;s12d13;d8s12;s9s13;s10;s11d18;;;;s14s15s20;s16d17;s24;d20;s18s21;s19s21;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s22;s23;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;3.4608,4.5131,0;.8679,-1.5033,0;4.3422,-1.5068,0;3.4626,5.5188,0;1.7246,4.5059,0;1.7358,0,0;3.4735,.0022,0;2.5918,4.0067,0;2.6012,.5067,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.5867,6.013,0;1.7166,5.5059,0;1.5965,2.254,0;1.3713,7.0984,0;.0942,3.116,0;2.5965,2.2567,0;2.6038,-1.5046,0;2.6029,-2.5046,0;1.0988,1.3867,0;2.3731,6.9971,0;.9654,6.1767,0;1.0942,3.1187,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;3.8941,4.2636,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.8946,5.7706,0;1.2928,4.2539,0;1.4733,7.5879,0;.8951,7.251,0;.0929,3.616,0;.0956,2.616,0;-.4058,3.1147,0;3.0965,2.258,0;
Duplicates	CHEMBL102348_s0_t0;CHEMBL102348_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102348_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102348_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102348_s0_t0.sdf