CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08088_p0 (7636)

Formula C₁₅H₁₃ClF₃N₃O₂

MW 359.74

InChIKey KALFKWQLCWAXJO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 2.84178

PSA 68.85

MR 84.2048

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.61498

PM7_Total_Energy_ev -4830.34521

PM7_Electronic_Energy_ev -32893.76937

PM7_Dipole_Debye 10.71533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.636

PM7_LUMO_Energy_ev -0.865

PM7_COSMO_Area_square_ang 331.28

PM7_COSMO_Volue_cubic_ang 382.78

PM7_Electron_Affinity_ev 0.865

PM7_Ionization_Energy_ev 9.636

PM7_Energy_Gap_ev 8.771

PM7_Global_Hardness_ev 4.3855

PM7_Global_Softness_ev 0.22802417056207958

PM7_Chemical_Potential_ev -5.2505

PM7_Electronigativity_ev 5.2505

PM7_Back_Donation_Energy_ev -1.096375

PM7_Electrophilicity_ev 3.143056692509406

OPENEYE_Name 4-[(~{Z})-[(1~{R},7~{S},7~{a}~{S})-7-hydroxy-1-(trifluoromethyl)-5,6,7,7~{a}-tetrahydro-1~{H}-pyrrolo[1,2-c]oxazol-3-ylidene]amino]-2-chloro-3-methyl-benzonitrile

SMILES C(#N)c1ccc(c(c1Cl)C)N=C2N3CCC(C3C(O2)C(F)(F)F)O

Canonical_SMILES N#Cc1ccc(c(c1Cl)C)/N=C/1O[C@H]([C@H]2N1CC[C@@H]2O)C(F)(F)F

InChI 1/C15H13ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)21-14-22-5-4-10(23)12(22)13(24-14)15(17,18)19/h2-3,10,12-13,23H,4-5H2,1H3

InChI_3D 1S/C15H13ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)21-14-22-5-4-10(23)12(22)13(24-14)15(17,18)19/h2-3,10,12-13,23H,4-5H2,1H3/b21-14-/t10-,12-,13+/m0/s1

AuxInfo 1/0/N:14,2,3,9,10,1,5,4,6,12,7,11,13,8,15,24,21,22,23,16,17,18,20,19/E:(17,18,19)/rA:37cCCCCCCCCCCCCCCCNNNOOFFFClHHHHHHHHHHHHH/rB:;d2;s1s2;;s3d5;d4s5;;;s9;;s9s11;s11;s5;s13;t1;s6w8;s8s10s11;s8s13;s12;s15;s15;s15;s7;s2;s3;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s20;/rC:6.7097,-2.6239,0;5.4246,-1.4581,0;4.4465,-1.2495,0;5.7317,-2.4153,0;4.0796,-2.9454,0;3.7725,-1.9882,0;5.0608,-3.1637,0;2.4913,-.8227,0;;.5842,-.8118,0;1.5413,.4928,0;.5916,.8063,0;2.4996,.8041,0;3.4056,-3.6841,0;4.018,1.6741,0;7.6877,-2.8325,0;2.7955,-1.7753,0;1.5367,-.5072,0;3.0866,-.0122,0;-.9198,1.6884,0;3.5209,2.5418,0;4.5152,.8065,0;4.8857,2.1713,0;5.3663,-4.1159,0;5.7599,-1.0873,0;4.2938,-.7734,0;-.3731,-.3329,0;-.37,.3363,0;.7855,-1.2695,0;.15,-1.0598,0;1.9451,.198,0;.7971,1.2621,0;2.297,1.2612,0;3.0363,-3.3471,0;3.775,-4.0211,0;3.0686,-4.0534,0;-.9175,2.1884,0;

Duplicates DB08088_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08088_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08088_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08088_p0.sdf

Formula	C₁₅H₁₃ClF₃N₃O₂
MW	359.74
InChIKey	KALFKWQLCWAXJO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	2.84178
PSA	68.85
MR	84.2048
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.61498
PM7_Total_Energy_ev	-4830.34521
PM7_Electronic_Energy_ev	-32893.76937
PM7_Dipole_Debye	10.71533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.636
PM7_LUMO_Energy_ev	-0.865
PM7_COSMO_Area_square_ang	331.28
PM7_COSMO_Volue_cubic_ang	382.78
PM7_Electron_Affinity_ev	0.865
PM7_Ionization_Energy_ev	9.636
PM7_Energy_Gap_ev	8.771
PM7_Global_Hardness_ev	4.3855
PM7_Global_Softness_ev	0.22802417056207958
PM7_Chemical_Potential_ev	-5.2505
PM7_Electronigativity_ev	5.2505
PM7_Back_Donation_Energy_ev	-1.096375
PM7_Electrophilicity_ev	3.143056692509406
OPENEYE_Name	4-[(~{Z})-[(1~{R},7~{S},7~{a}~{S})-7-hydroxy-1-(trifluoromethyl)-5,6,7,7~{a}-tetrahydro-1~{H}-pyrrolo[1,2-c]oxazol-3-ylidene]amino]-2-chloro-3-methyl-benzonitrile
SMILES	C(#N)c1ccc(c(c1Cl)C)N=C2N3CCC(C3C(O2)C(F)(F)F)O
Canonical_SMILES	N#Cc1ccc(c(c1Cl)C)/N=C/1O[C@H]([C@H]2N1CC[C@@H]2O)C(F)(F)F
InChI	1/C15H13ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)21-14-22-5-4-10(23)12(22)13(24-14)15(17,18)19/h2-3,10,12-13,23H,4-5H2,1H3
InChI_3D	1S/C15H13ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)21-14-22-5-4-10(23)12(22)13(24-14)15(17,18)19/h2-3,10,12-13,23H,4-5H2,1H3/b21-14-/t10-,12-,13+/m0/s1
AuxInfo	1/0/N:14,2,3,9,10,1,5,4,6,12,7,11,13,8,15,24,21,22,23,16,17,18,20,19/E:(17,18,19)/rA:37cCCCCCCCCCCCCCCCNNNOOFFFClHHHHHHHHHHHHH/rB:;d2;s1s2;;s3d5;d4s5;;;s9;;s9s11;s11;s5;s13;t1;s6w8;s8s10s11;s8s13;s12;s15;s15;s15;s7;s2;s3;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s20;/rC:6.7097,-2.6239,0;5.4246,-1.4581,0;4.4465,-1.2495,0;5.7317,-2.4153,0;4.0796,-2.9454,0;3.7725,-1.9882,0;5.0608,-3.1637,0;2.4913,-.8227,0;;.5842,-.8118,0;1.5413,.4928,0;.5916,.8063,0;2.4996,.8041,0;3.4056,-3.6841,0;4.018,1.6741,0;7.6877,-2.8325,0;2.7955,-1.7753,0;1.5367,-.5072,0;3.0866,-.0122,0;-.9198,1.6884,0;3.5209,2.5418,0;4.5152,.8065,0;4.8857,2.1713,0;5.3663,-4.1159,0;5.7599,-1.0873,0;4.2938,-.7734,0;-.3731,-.3329,0;-.37,.3363,0;.7855,-1.2695,0;.15,-1.0598,0;1.9451,.198,0;.7971,1.2621,0;2.297,1.2612,0;3.0363,-3.3471,0;3.775,-4.0211,0;3.0686,-4.0534,0;-.9175,2.1884,0;
Duplicates	DB08088_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08088_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08088_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08088_p0.sdf