CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187332_s0_t1 (2529235)

Formula C₁₇H₁₅NO₃

MW 281.31

InChIKey AKEFOYYZNHASGR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 2.7725

PSA 63.33

MR 80.6668

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.8019

PM7_Total_Energy_ev -3361.77257

PM7_Electronic_Energy_ev -22956.93828

PM7_Dipole_Debye 4.48916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.521

PM7_LUMO_Energy_ev -1.475

PM7_COSMO_Area_square_ang 302.69

PM7_COSMO_Volue_cubic_ang 332.24

PM7_Electron_Affinity_ev 1.475

PM7_Ionization_Energy_ev 9.521

PM7_Energy_Gap_ev 8.046

PM7_Global_Hardness_ev 4.023

PM7_Global_Softness_ev 0.24857071836937608

PM7_Chemical_Potential_ev -5.498

PM7_Electronigativity_ev 5.498

PM7_Back_Donation_Energy_ev -1.00575

PM7_Electrophilicity_ev 3.756898334576187

OPENEYE_Name 3-[(2~{S})-2-hydroxy-2-phenyl-ethyl]-6-methyl-1,4-benzoxazin-2-one

SMILES c1ccc(cc1)C(Cc2c(=O)oc3ccc(cc3n2)C)O

Canonical_SMILES Cc1ccc2c(c1)nc(c(=O)o2)C[C@@H](c1ccccc1)O

InChI 1/C17H15NO3/c1-11-7-8-16-13(9-11)18-14(17(20)21-16)10-15(19)12-5-3-2-4-6-12/h2-9,15,19H,10H2,1H3

InChI_3D 1S/C17H15NO3/c1-11-7-8-16-13(9-11)18-14(17(20)21-16)10-15(19)12-5-3-2-4-6-12/h2-9,15,19H,10H2,1H3/t15-/m0/s1

AuxInfo 1/0/N:16,1,2,3,4,5,6,7,8,17,10,9,11,15,14,12,13,18,20,19,21/E:(3,4)(5,6)/rA:36cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;s9;s13;s10;s14s15;s11d15;d13;s14;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s16;s16;s16;s17;s17;s20;/rC:7.8137,-2.5032,0;6.9491,-3.0057,0;7.8167,-1.5032,0;6.0786,-2.503,0;6.9462,-1.0005,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;6.0728,-1.4979,0;;1.7371,0,0;1.7358,1.0056,0;3.4735,1.0079,0;5.2068,-.9978,0;3.4748,.0023,0;-.8653,-.5013,0;4.3408,-.4978,0;2.6038,-.4989,0;4.3394,1.5082,0;4.7067,-1.8638,0;2.6012,1.5123,0;8.2467,-2.7533,0;6.9498,-3.5057,0;8.2501,-1.2539,0;5.6463,-2.7543,0;6.9477,-.5005,0;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;5.4568,-.5648,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;4.0908,-.9308,0;4.5908,-.0648,0;4.2067,-1.8638,0;

Duplicates CHEMBL5187332_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187332_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187332_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187332_s0_t1.sdf

Formula	C₁₇H₁₅NO₃
MW	281.31
InChIKey	AKEFOYYZNHASGR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	2.7725
PSA	63.33
MR	80.6668
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.8019
PM7_Total_Energy_ev	-3361.77257
PM7_Electronic_Energy_ev	-22956.93828
PM7_Dipole_Debye	4.48916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.521
PM7_LUMO_Energy_ev	-1.475
PM7_COSMO_Area_square_ang	302.69
PM7_COSMO_Volue_cubic_ang	332.24
PM7_Electron_Affinity_ev	1.475
PM7_Ionization_Energy_ev	9.521
PM7_Energy_Gap_ev	8.046
PM7_Global_Hardness_ev	4.023
PM7_Global_Softness_ev	0.24857071836937608
PM7_Chemical_Potential_ev	-5.498
PM7_Electronigativity_ev	5.498
PM7_Back_Donation_Energy_ev	-1.00575
PM7_Electrophilicity_ev	3.756898334576187
OPENEYE_Name	3-[(2~{S})-2-hydroxy-2-phenyl-ethyl]-6-methyl-1,4-benzoxazin-2-one
SMILES	c1ccc(cc1)C(Cc2c(=O)oc3ccc(cc3n2)C)O
Canonical_SMILES	Cc1ccc2c(c1)nc(c(=O)o2)C[C@@H](c1ccccc1)O
InChI	1/C17H15NO3/c1-11-7-8-16-13(9-11)18-14(17(20)21-16)10-15(19)12-5-3-2-4-6-12/h2-9,15,19H,10H2,1H3
InChI_3D	1S/C17H15NO3/c1-11-7-8-16-13(9-11)18-14(17(20)21-16)10-15(19)12-5-3-2-4-6-12/h2-9,15,19H,10H2,1H3/t15-/m0/s1
AuxInfo	1/0/N:16,1,2,3,4,5,6,7,8,17,10,9,11,15,14,12,13,18,20,19,21/E:(3,4)(5,6)/rA:36cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;s9;s13;s10;s14s15;s11d15;d13;s14;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s16;s16;s16;s17;s17;s20;/rC:7.8137,-2.5032,0;6.9491,-3.0057,0;7.8167,-1.5032,0;6.0786,-2.503,0;6.9462,-1.0005,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;6.0728,-1.4979,0;;1.7371,0,0;1.7358,1.0056,0;3.4735,1.0079,0;5.2068,-.9978,0;3.4748,.0023,0;-.8653,-.5013,0;4.3408,-.4978,0;2.6038,-.4989,0;4.3394,1.5082,0;4.7067,-1.8638,0;2.6012,1.5123,0;8.2467,-2.7533,0;6.9498,-3.5057,0;8.2501,-1.2539,0;5.6463,-2.7543,0;6.9477,-.5005,0;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;5.4568,-.5648,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;4.0908,-.9308,0;4.5908,-.0648,0;4.2067,-1.8638,0;
Duplicates	CHEMBL5187332_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187332_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187332_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187332_s0_t1.sdf