CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109184_s0_t0 (9846)

Formula C₁₃H₉F₃N₂O₄

MW 314.22

InChIKey CSRAWQAIDODOJQ-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 3.8805

PSA 87.99

MR 72.7212

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.36895

PM7_Total_Energy_ev -4665.28168

PM7_Electronic_Energy_ev -29056.30947

PM7_Dipole_Debye 2.12734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.199

PM7_LUMO_Energy_ev -1.742

PM7_COSMO_Area_square_ang 294.41

PM7_COSMO_Volue_cubic_ang 322.95

PM7_Electron_Affinity_ev 1.742

PM7_Ionization_Energy_ev 10.199

PM7_Energy_Gap_ev 8.457

PM7_Global_Hardness_ev 4.2285

PM7_Global_Softness_ev 0.23649048125812935

PM7_Chemical_Potential_ev -5.9705

PM7_Electronigativity_ev 5.9705

PM7_Back_Donation_Energy_ev -1.057125

PM7_Electrophilicity_ev 4.215072750384297

OPENEYE_Name (4~{R})-4-but-1-ynyl-6-nitro-4-(trifluoromethyl)-1~{H}-3,1-benzoxazin-2-one

SMILES C(#CCC)C1(c2cc(ccc2NC(=O)O1)[N+](=O)[O-])C(F)(F)F

Canonical_SMILES CCC#C[C@]1(OC(=O)Nc2c1cc(cc2)[N](=O)O)C(F)(F)F

InChI 1/C13H9F3N2O4/c1-2-3-6-12(13(14,15)16)9-7-8(18(20)21)4-5-10(9)17-11(19)22-12/h4-5,7H,2H2,1H3,(H,17,19)/f/h17H

InChI_3D 1S/C13H10F3N2O4/c1-2-3-6-12(13(14,15)16)9-7-8(18(20)21)4-5-10(9)17-11(19)22-12/h4-5,7H,2H2,1H3,(H,17,19)(H,20,21)/t12-/m1/s1

AuxInfo 1/1/N:11,12,2,4,3,1,5,8,6,7,9,10,13,20,21,22,14,15,17,16,18,19/E:(14,15,16)(20,21)/F:m/E:m/CRV:18.5/rA:31cCCCCCCCCCCCCCNN+O-OOOFFFHHHHHHHHH/rB:t1;;d3;;s5;s3d6;s4d5;;s1s6;;s2s11;s10;s7s9;s8;s15;d9;d15;s9s10;s13;s13;s13;s3;s4;s5;s11;s11;s11;s12;s12;s14;/rC:1.9555,1.2703,0;1.3097,2.0338,0;.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;2.6012,.5067,0;.0183,3.561,0;.664,2.7974,0;3.7239,1.8491,0;2.6038,-1.5045,0;-.8675,.4975,0;-1.732,-.0051,0;4.3408,-1.5034,0;-.8704,1.4975,0;3.4735,.0023,0;2.9569,2.4906,0;4.491,1.2075,0;4.3655,2.6161,0;.8677,-2.0033,0;-.4326,-1.2562,0;.8679,1.0079,0;.4001,3.8838,0;-.3635,3.2381,0;-.3046,3.9428,0;1.0458,3.1203,0;.2822,2.4745,0;2.6038,-2.0045,0;

Duplicates CHEMBL109184_s0_t0;CHEMBL109184_s0_t1;CHEMBL443479_t0;CHEMBL443479_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109184_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109184_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109184_s0_t0.sdf

Formula	C₁₃H₉F₃N₂O₄
MW	314.22
InChIKey	CSRAWQAIDODOJQ-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	3.8805
PSA	87.99
MR	72.7212
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.36895
PM7_Total_Energy_ev	-4665.28168
PM7_Electronic_Energy_ev	-29056.30947
PM7_Dipole_Debye	2.12734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.199
PM7_LUMO_Energy_ev	-1.742
PM7_COSMO_Area_square_ang	294.41
PM7_COSMO_Volue_cubic_ang	322.95
PM7_Electron_Affinity_ev	1.742
PM7_Ionization_Energy_ev	10.199
PM7_Energy_Gap_ev	8.457
PM7_Global_Hardness_ev	4.2285
PM7_Global_Softness_ev	0.23649048125812935
PM7_Chemical_Potential_ev	-5.9705
PM7_Electronigativity_ev	5.9705
PM7_Back_Donation_Energy_ev	-1.057125
PM7_Electrophilicity_ev	4.215072750384297
OPENEYE_Name	(4~{R})-4-but-1-ynyl-6-nitro-4-(trifluoromethyl)-1~{H}-3,1-benzoxazin-2-one
SMILES	C(#CCC)C1(c2cc(ccc2NC(=O)O1)[N+](=O)[O-])C(F)(F)F
Canonical_SMILES	CCC#C[C@]1(OC(=O)Nc2c1cc(cc2)[N](=O)O)C(F)(F)F
InChI	1/C13H9F3N2O4/c1-2-3-6-12(13(14,15)16)9-7-8(18(20)21)4-5-10(9)17-11(19)22-12/h4-5,7H,2H2,1H3,(H,17,19)/f/h17H
InChI_3D	1S/C13H10F3N2O4/c1-2-3-6-12(13(14,15)16)9-7-8(18(20)21)4-5-10(9)17-11(19)22-12/h4-5,7H,2H2,1H3,(H,17,19)(H,20,21)/t12-/m1/s1
AuxInfo	1/1/N:11,12,2,4,3,1,5,8,6,7,9,10,13,20,21,22,14,15,17,16,18,19/E:(14,15,16)(20,21)/F:m/E:m/CRV:18.5/rA:31cCCCCCCCCCCCCCNN+O-OOOFFFHHHHHHHHH/rB:t1;;d3;;s5;s3d6;s4d5;;s1s6;;s2s11;s10;s7s9;s8;s15;d9;d15;s9s10;s13;s13;s13;s3;s4;s5;s11;s11;s11;s12;s12;s14;/rC:1.9555,1.2703,0;1.3097,2.0338,0;.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;2.6012,.5067,0;.0183,3.561,0;.664,2.7974,0;3.7239,1.8491,0;2.6038,-1.5045,0;-.8675,.4975,0;-1.732,-.0051,0;4.3408,-1.5034,0;-.8704,1.4975,0;3.4735,.0023,0;2.9569,2.4906,0;4.491,1.2075,0;4.3655,2.6161,0;.8677,-2.0033,0;-.4326,-1.2562,0;.8679,1.0079,0;.4001,3.8838,0;-.3635,3.2381,0;-.3046,3.9428,0;1.0458,3.1203,0;.2822,2.4745,0;2.6038,-2.0045,0;
Duplicates	CHEMBL109184_s0_t0;CHEMBL109184_s0_t1;CHEMBL443479_t0;CHEMBL443479_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109184_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109184_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109184_s0_t0.sdf