CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102750 (2873)

Formula C₁₄H₁₆ClNO₂

MW 265.74

InChIKey UMFGRMGHYAXXRO-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 4.4455

PSA 38.33

MR 74.8297

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.51524

PM7_Total_Energy_ev -2979.13724

PM7_Electronic_Energy_ev -20792.84161

PM7_Dipole_Debye 2.43025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.268

PM7_LUMO_Energy_ev -0.712

PM7_COSMO_Area_square_ang 276.44

PM7_COSMO_Volue_cubic_ang 314.6

PM7_Electron_Affinity_ev 0.712

PM7_Ionization_Energy_ev 9.268

PM7_Energy_Gap_ev 8.556

PM7_Global_Hardness_ev 4.278

PM7_Global_Softness_ev 0.2337540906965872

PM7_Chemical_Potential_ev -4.99

PM7_Electronigativity_ev 4.99

PM7_Back_Donation_Energy_ev -1.0695

PM7_Electrophilicity_ev 2.9102501168770454

OPENEYE_Name (4~{R})-6-chloro-4-cyclopropyl-4-propyl-1~{H}-3,1-benzoxazin-2-one

SMILES c1cc(cc2c1NC(=O)OC2(C3CC3)CCC)Cl

Canonical_SMILES CCC[C@@]1(OC(=O)Nc2c1cc(Cl)cc2)C1CC1

InChI 1/C14H16ClNO2/c1-2-7-14(9-3-4-9)11-8-10(15)5-6-12(11)16-13(17)18-14/h5-6,8-9H,2-4,7H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C14H16ClNO2/c1-2-7-14(9-3-4-9)11-8-10(15)5-6-12(11)16-13(17)18-14/h5-6,8-9H,2-4,7H2,1H3,(H,16,17)/t14-/m1/s1

AuxInfo 1/1/N:12,14,8,9,2,1,13,3,10,6,4,5,7,11,18,15,16,17/E:(3,4)/F:m/E:m/rA:34cCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s8;s8s9;s4s10;;s11;s12s13;s5s7;d7;s7s11;s6;s1;s2;s3;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s14;s14;s15;/rC:.8679,-1.5033,0;0,-1.0056,0;.8679,.5079,0;1.7358,0,0;1.7371,-1.0056,0;;3.4748,-1.0033,0;4.5928,1.3501,0;4.5915,2.3501,0;3.7239,1.8491,0;2.6012,.5067,0;.664,2.7974,0;1.9555,1.2703,0;1.3097,2.0338,0;2.6038,-1.5045,0;4.3408,-1.5034,0;3.4735,.0023,0;-.8675,.4975,0;.8677,-2.0033,0;-.4326,-1.2562,0;.8679,1.0079,0;5.0853,1.2641,0;4.4227,.8799,0;4.4203,2.8199,0;5.0839,2.4374,0;3.4022,2.2318,0;.2822,2.4745,0;1.0458,3.1203,0;.3412,3.1792,0;1.5737,.9474,0;2.3373,1.5931,0;1.6915,2.3567,0;.928,1.711,0;2.6038,-2.0045,0;

Duplicates CHEMBL102750

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102750.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102750.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102750.sdf

Formula	C₁₄H₁₆ClNO₂
MW	265.74
InChIKey	UMFGRMGHYAXXRO-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	4.4455
PSA	38.33
MR	74.8297
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.51524
PM7_Total_Energy_ev	-2979.13724
PM7_Electronic_Energy_ev	-20792.84161
PM7_Dipole_Debye	2.43025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.268
PM7_LUMO_Energy_ev	-0.712
PM7_COSMO_Area_square_ang	276.44
PM7_COSMO_Volue_cubic_ang	314.6
PM7_Electron_Affinity_ev	0.712
PM7_Ionization_Energy_ev	9.268
PM7_Energy_Gap_ev	8.556
PM7_Global_Hardness_ev	4.278
PM7_Global_Softness_ev	0.2337540906965872
PM7_Chemical_Potential_ev	-4.99
PM7_Electronigativity_ev	4.99
PM7_Back_Donation_Energy_ev	-1.0695
PM7_Electrophilicity_ev	2.9102501168770454
OPENEYE_Name	(4~{R})-6-chloro-4-cyclopropyl-4-propyl-1~{H}-3,1-benzoxazin-2-one
SMILES	c1cc(cc2c1NC(=O)OC2(C3CC3)CCC)Cl
Canonical_SMILES	CCC[C@@]1(OC(=O)Nc2c1cc(Cl)cc2)C1CC1
InChI	1/C14H16ClNO2/c1-2-7-14(9-3-4-9)11-8-10(15)5-6-12(11)16-13(17)18-14/h5-6,8-9H,2-4,7H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C14H16ClNO2/c1-2-7-14(9-3-4-9)11-8-10(15)5-6-12(11)16-13(17)18-14/h5-6,8-9H,2-4,7H2,1H3,(H,16,17)/t14-/m1/s1
AuxInfo	1/1/N:12,14,8,9,2,1,13,3,10,6,4,5,7,11,18,15,16,17/E:(3,4)/F:m/E:m/rA:34cCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s8;s8s9;s4s10;;s11;s12s13;s5s7;d7;s7s11;s6;s1;s2;s3;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s14;s14;s15;/rC:.8679,-1.5033,0;0,-1.0056,0;.8679,.5079,0;1.7358,0,0;1.7371,-1.0056,0;;3.4748,-1.0033,0;4.5928,1.3501,0;4.5915,2.3501,0;3.7239,1.8491,0;2.6012,.5067,0;.664,2.7974,0;1.9555,1.2703,0;1.3097,2.0338,0;2.6038,-1.5045,0;4.3408,-1.5034,0;3.4735,.0023,0;-.8675,.4975,0;.8677,-2.0033,0;-.4326,-1.2562,0;.8679,1.0079,0;5.0853,1.2641,0;4.4227,.8799,0;4.4203,2.8199,0;5.0839,2.4374,0;3.4022,2.2318,0;.2822,2.4745,0;1.0458,3.1203,0;.3412,3.1792,0;1.5737,.9474,0;2.3373,1.5931,0;1.6915,2.3567,0;.928,1.711,0;2.6038,-2.0045,0;
Duplicates	CHEMBL102750
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102750.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102750.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102750.sdf