CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100795_s0 (837)

Formula C₂₂H₁₇NO₃

MW 343.38

InChIKey RVEUDTXJLDUWSX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 4.2409

PSA 51.58

MR 100.734

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.61771

PM7_Total_Energy_ev -4001.1075

PM7_Electronic_Energy_ev -31812.64669

PM7_Dipole_Debye 2.21359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.505

PM7_LUMO_Energy_ev -1.665

PM7_COSMO_Area_square_ang 340.11

PM7_COSMO_Volue_cubic_ang 396.33

PM7_Electron_Affinity_ev 1.665

PM7_Ionization_Energy_ev 8.505

PM7_Energy_Gap_ev 6.84

PM7_Global_Hardness_ev 3.42

PM7_Global_Softness_ev 0.29239766081871343

PM7_Chemical_Potential_ev -5.085

PM7_Electronigativity_ev 5.085

PM7_Back_Donation_Energy_ev -0.855

PM7_Electrophilicity_ev 3.780296052631579

OPENEYE_Name (2~{R})-2-acridin-9-yl-2-(1,3-benzodioxol-5-yl)ethanol

SMILES c1ccc2c(c1)c(c3ccccc3n2)C(c4ccc5c(c4)OCO5)CO

Canonical_SMILES OC[C@@H](c1c2ccccc2nc2c1cccc2)c1ccc2c(c1)OCO2

InChI 1/C22H17NO3/c24-12-17(14-9-10-20-21(11-14)26-13-25-20)22-15-5-1-3-7-18(15)23-19-8-4-2-6-16(19)22/h1-11,17,24H,12-13H2

InChI_3D 1S/C22H17NO3/c24-12-17(14-9-10-20-21(11-14)26-13-25-20)22-15-5-1-3-7-18(15)23-19-8-4-2-6-16(19)22/h1-11,17,24H,12-13H2/t17-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,8,9,7,10,11,21,20,14,12,13,22,16,17,18,19,15,23,26,24,25/E:(1,2)(3,4)(5,6)(7,8)(15,16)(18,19)/rA:43cCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;s3;d4;d7;;d5;s6;s7d11;s12d13;d8s12;s9s13;s10;s11d18;;;s14s15s21;s16d17;s18s20;s19s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s26;/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;.8679,-1.5033,0;4.3422,-1.5068,0;1.713,5.5141,0;3.4564,4.5105,0;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;2.5863,6.013,0;3.4591,5.5106,0;3.7959,7.1049,0;3.5965,2.2594,0;2.5965,2.2567,0;2.6038,-1.5046,0;2.7946,6.9982,0;4.2067,6.1853,0;4.5965,2.262,0;-.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;.8677,-2.0033,0;4.3417,-2.0068,0;1.2797,5.7636,0;3.8896,4.2609,0;3.6913,7.5938,0;4.2712,7.26,0;3.5952,2.7594,0;3.5979,1.7594,0;2.0965,2.2554,0;4.8454,2.6957,0;

Duplicates CHEMBL100795_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100795_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100795_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100795_s0.sdf

Formula	C₂₂H₁₇NO₃
MW	343.38
InChIKey	RVEUDTXJLDUWSX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	4.2409
PSA	51.58
MR	100.734
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.61771
PM7_Total_Energy_ev	-4001.1075
PM7_Electronic_Energy_ev	-31812.64669
PM7_Dipole_Debye	2.21359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.505
PM7_LUMO_Energy_ev	-1.665
PM7_COSMO_Area_square_ang	340.11
PM7_COSMO_Volue_cubic_ang	396.33
PM7_Electron_Affinity_ev	1.665
PM7_Ionization_Energy_ev	8.505
PM7_Energy_Gap_ev	6.84
PM7_Global_Hardness_ev	3.42
PM7_Global_Softness_ev	0.29239766081871343
PM7_Chemical_Potential_ev	-5.085
PM7_Electronigativity_ev	5.085
PM7_Back_Donation_Energy_ev	-0.855
PM7_Electrophilicity_ev	3.780296052631579
OPENEYE_Name	(2~{R})-2-acridin-9-yl-2-(1,3-benzodioxol-5-yl)ethanol
SMILES	c1ccc2c(c1)c(c3ccccc3n2)C(c4ccc5c(c4)OCO5)CO
Canonical_SMILES	OC[C@@H](c1c2ccccc2nc2c1cccc2)c1ccc2c(c1)OCO2
InChI	1/C22H17NO3/c24-12-17(14-9-10-20-21(11-14)26-13-25-20)22-15-5-1-3-7-18(15)23-19-8-4-2-6-16(19)22/h1-11,17,24H,12-13H2
InChI_3D	1S/C22H17NO3/c24-12-17(14-9-10-20-21(11-14)26-13-25-20)22-15-5-1-3-7-18(15)23-19-8-4-2-6-16(19)22/h1-11,17,24H,12-13H2/t17-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,8,9,7,10,11,21,20,14,12,13,22,16,17,18,19,15,23,26,24,25/E:(1,2)(3,4)(5,6)(7,8)(15,16)(18,19)/rA:43cCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;s3;d4;d7;;d5;s6;s7d11;s12d13;d8s12;s9s13;s10;s11d18;;;s14s15s21;s16d17;s18s20;s19s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s26;/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;.8679,-1.5033,0;4.3422,-1.5068,0;1.713,5.5141,0;3.4564,4.5105,0;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;2.5863,6.013,0;3.4591,5.5106,0;3.7959,7.1049,0;3.5965,2.2594,0;2.5965,2.2567,0;2.6038,-1.5046,0;2.7946,6.9982,0;4.2067,6.1853,0;4.5965,2.262,0;-.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;.8677,-2.0033,0;4.3417,-2.0068,0;1.2797,5.7636,0;3.8896,4.2609,0;3.6913,7.5938,0;4.2712,7.26,0;3.5952,2.7594,0;3.5979,1.7594,0;2.0965,2.2554,0;4.8454,2.6957,0;
Duplicates	CHEMBL100795_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100795_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100795_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100795_s0.sdf