CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101239_s0 (1316)

Formula C₃₀H₂₃NO₅

MW 477.52

InChIKey XRBYSZSXEPYWSC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 7

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 1

XLogP3 0

XLogP 6.15

logP 6.0006

PSA 66.88

MR 136.643

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.59878

PM7_Total_Energy_ev -5654.87197

PM7_Electronic_Energy_ev -52056.63166

PM7_Dipole_Debye 3.92349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.46

PM7_LUMO_Energy_ev -1.659

PM7_COSMO_Area_square_ang 457.85

PM7_COSMO_Volue_cubic_ang 550.28

PM7_Electron_Affinity_ev 1.659

PM7_Ionization_Energy_ev 8.46

PM7_Energy_Gap_ev 6.801

PM7_Global_Hardness_ev 3.4005

PM7_Global_Softness_ev 0.2940744008234083

PM7_Chemical_Potential_ev -5.0595

PM7_Electronigativity_ev 5.0595

PM7_Back_Donation_Energy_ev -0.850125

PM7_Electrophilicity_ev 3.7639376929863255

OPENEYE_Name (4-methoxyphenyl)methyl (2~{R})-2-acridin-9-yl-2-(1,3-benzodioxol-5-yl)acetate

SMILES c1ccc2c(c1)c(c3ccccc3n2)C(c4ccc5c(c4)OCO5)C(=O)OCc6ccc(cc6)OC

Canonical_SMILES COc1ccc(cc1)COC(=O)[C@@H](c1c2ccccc2nc2c1cccc2)c1ccc2c(c1)OCO2

InChI 1/C30H23NO5/c1-33-21-13-10-19(11-14-21)17-34-30(32)28(20-12-15-26-27(16-20)36-18-35-26)29-22-6-2-4-8-24(22)31-25-9-5-3-7-23(25)29/h2-16,28H,17-18H2,1H3

InChI_3D 1S/C30H23NO5/c1-33-21-13-10-19(11-14-21)17-34-30(32)28(20-12-15-26-27(16-20)36-18-35-26)29-22-6-2-4-8-24(22)31-25-9-5-3-7-23(25)29/h2-16,28H,17-18H2,1H3/t28-/m1/s1

AuxInfo 1/0/N:28,1,2,3,4,5,6,10,11,8,9,7,13,14,12,15,29,27,18,19,25,16,17,21,22,23,24,30,20,26,31,32,35,36,33,34/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(22,23)(24,25)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;;s3;d4;d7;d8;s9;;d5;s6;s8d9;s7d15;s16d17;d10s16;s11s17;s12;s15d23;s13d14;;;;s18;s19s20s26;s21d22;d26;s23s27;s24s27;s25s28;s26s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s28;s28;s28;s29;s29;s30;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;1.7202,4.5085,0;6.5894,4.0009,0;6.594,2.2659,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.713,5.5141,0;7.5946,4.0036,0;7.5992,2.2686,0;3.4564,4.5105,0;1.7358,0,0;3.4735,.0022,0;6.0942,3.1321,0;2.5918,4.0067,0;2.6012,.5067,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.5863,6.013,0;3.4591,5.5106,0;8.1046,3.1374,0;3.5965,2.2594,0;3.7959,7.1049,0;9.6023,4.0075,0;5.0942,3.1294,0;2.5965,2.2567,0;2.6038,-1.5046,0;4.0988,1.3947,0;2.7946,6.9982,0;4.2067,6.1853,0;9.1046,3.1401,0;4.0942,3.1267,0;-.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;1.2882,4.2567,0;6.3376,4.4329,0;6.3445,1.8326,0;.8677,-2.0033,0;4.3417,-2.0068,0;1.2797,5.7636,0;7.8421,4.438,0;7.8491,1.8355,0;3.8896,4.2609,0;3.6913,7.5938,0;4.2712,7.26,0;9.1686,4.2563,0;10.036,3.7586,0;9.8511,4.4411,0;5.0955,2.6294,0;5.0929,3.6294,0;2.0965,2.2554,0;

Duplicates CHEMBL101239_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101239_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101239_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101239_s0.sdf

Formula	C₃₀H₂₃NO₅
MW	477.52
InChIKey	XRBYSZSXEPYWSC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	7
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	1
XLogP3	0
XLogP	6.15
logP	6.0006
PSA	66.88
MR	136.643
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.59878
PM7_Total_Energy_ev	-5654.87197
PM7_Electronic_Energy_ev	-52056.63166
PM7_Dipole_Debye	3.92349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.46
PM7_LUMO_Energy_ev	-1.659
PM7_COSMO_Area_square_ang	457.85
PM7_COSMO_Volue_cubic_ang	550.28
PM7_Electron_Affinity_ev	1.659
PM7_Ionization_Energy_ev	8.46
PM7_Energy_Gap_ev	6.801
PM7_Global_Hardness_ev	3.4005
PM7_Global_Softness_ev	0.2940744008234083
PM7_Chemical_Potential_ev	-5.0595
PM7_Electronigativity_ev	5.0595
PM7_Back_Donation_Energy_ev	-0.850125
PM7_Electrophilicity_ev	3.7639376929863255
OPENEYE_Name	(4-methoxyphenyl)methyl (2~{R})-2-acridin-9-yl-2-(1,3-benzodioxol-5-yl)acetate
SMILES	c1ccc2c(c1)c(c3ccccc3n2)C(c4ccc5c(c4)OCO5)C(=O)OCc6ccc(cc6)OC
Canonical_SMILES	COc1ccc(cc1)COC(=O)[C@@H](c1c2ccccc2nc2c1cccc2)c1ccc2c(c1)OCO2
InChI	1/C30H23NO5/c1-33-21-13-10-19(11-14-21)17-34-30(32)28(20-12-15-26-27(16-20)36-18-35-26)29-22-6-2-4-8-24(22)31-25-9-5-3-7-23(25)29/h2-16,28H,17-18H2,1H3
InChI_3D	1S/C30H23NO5/c1-33-21-13-10-19(11-14-21)17-34-30(32)28(20-12-15-26-27(16-20)36-18-35-26)29-22-6-2-4-8-24(22)31-25-9-5-3-7-23(25)29/h2-16,28H,17-18H2,1H3/t28-/m1/s1
AuxInfo	1/0/N:28,1,2,3,4,5,6,10,11,8,9,7,13,14,12,15,29,27,18,19,25,16,17,21,22,23,24,30,20,26,31,32,35,36,33,34/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(22,23)(24,25)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;;s3;d4;d7;d8;s9;;d5;s6;s8d9;s7d15;s16d17;d10s16;s11s17;s12;s15d23;s13d14;;;;s18;s19s20s26;s21d22;d26;s23s27;s24s27;s25s28;s26s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s28;s28;s28;s29;s29;s30;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;1.7202,4.5085,0;6.5894,4.0009,0;6.594,2.2659,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.713,5.5141,0;7.5946,4.0036,0;7.5992,2.2686,0;3.4564,4.5105,0;1.7358,0,0;3.4735,.0022,0;6.0942,3.1321,0;2.5918,4.0067,0;2.6012,.5067,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.5863,6.013,0;3.4591,5.5106,0;8.1046,3.1374,0;3.5965,2.2594,0;3.7959,7.1049,0;9.6023,4.0075,0;5.0942,3.1294,0;2.5965,2.2567,0;2.6038,-1.5046,0;4.0988,1.3947,0;2.7946,6.9982,0;4.2067,6.1853,0;9.1046,3.1401,0;4.0942,3.1267,0;-.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;1.2882,4.2567,0;6.3376,4.4329,0;6.3445,1.8326,0;.8677,-2.0033,0;4.3417,-2.0068,0;1.2797,5.7636,0;7.8421,4.438,0;7.8491,1.8355,0;3.8896,4.2609,0;3.6913,7.5938,0;4.2712,7.26,0;9.1686,4.2563,0;10.036,3.7586,0;9.8511,4.4411,0;5.0955,2.6294,0;5.0929,3.6294,0;2.0965,2.2554,0;
Duplicates	CHEMBL101239_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101239_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101239_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101239_s0.sdf