CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16888 (13188)

Formula C₁₄H₁₃F₃N₂O₂S

MW 330.33

InChIKey SKDVMPZQJMZEAC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 4.21818

PSA 71.24

MR 76.302

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.41883

PM7_Total_Energy_ev -4431.20963

PM7_Electronic_Energy_ev -28876.40315

PM7_Dipole_Debye 13.82487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.083

PM7_LUMO_Energy_ev -1.147

PM7_COSMO_Area_square_ang 304.6

PM7_COSMO_Volue_cubic_ang 356.16

PM7_Electron_Affinity_ev 1.147

PM7_Ionization_Energy_ev 9.083

PM7_Energy_Gap_ev 7.936

PM7_Global_Hardness_ev 3.968

PM7_Global_Softness_ev 0.25201612903225806

PM7_Chemical_Potential_ev -5.115

PM7_Electronigativity_ev 5.115

PM7_Back_Donation_Energy_ev -0.992

PM7_Electrophilicity_ev 3.29677734375

OPENEYE_Name 1-[(1~{R})-1-methyl-2-methylsulfonyl-ethyl]-4-(trifluoromethyl)indole-5-carbonitrile

SMILES C(#N)c1ccc2c(c1C(F)(F)F)ccn2C(C)CS(=O)(=O)C

Canonical_SMILES N#Cc1ccc2c(c1C(F)(F)F)ccn2[C@@H](CS(=O)(=O)C)C

InChI 1/C14H13F3N2O2S/c1-9(8-22(2,20)21)19-6-5-11-12(19)4-3-10(7-18)13(11)14(15,16)17/h3-6,9H,8H2,1-2H3

InChI_3D 1S/C14H13F3N2O2S/c1-9(8-22(2,20)21)19-6-5-11-12(19)4-3-10(7-18)13(11)14(15,16)17/h3-6,9H,8H2,1-2H3/t9-/m1/s1

AuxInfo 1/0/N:10,11,2,3,4,5,1,12,13,6,7,9,8,14,19,20,21,15,16,17,18,22/E:(15,16,17)(20,21)/CRV:22.6/rA:35cCCCCCCCCCCCCCCNNOOFFFSHHHHHHHHHHHHH/rB:;d2;;d4;s1s2;s4;d6s7;s3d7;;;;s10s12;s8;t1;s5s9s13;;;s14;s14;s14;s11s12d17d18;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s13;/rC:-.8653,-.5013,0;0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;4.1856,2.6722,0;4.1616,5.8344,0;3.5436,3.9323,0;3.2346,2.9813,0;.8675,-1.4978,0;-1.7306,-1.0025,0;2.6938,1.3169,0;2.9015,5.1924,0;4.8036,4.5744,0;1.8675,-1.4983,0;-.1325,-1.4973,0;.867,-2.4978,0;3.8526,4.8834,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;4.0311,2.1967,0;4.3401,3.1478,0;4.6612,2.5177,0;4.6371,5.6799,0;3.686,5.9889,0;4.3161,6.31,0;4.0191,3.7778,0;3.068,4.0868,0;2.759,3.1358,0;

Duplicates DB16888

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16888.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16888.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16888.sdf

Formula	C₁₄H₁₃F₃N₂O₂S
MW	330.33
InChIKey	SKDVMPZQJMZEAC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	4.21818
PSA	71.24
MR	76.302
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.41883
PM7_Total_Energy_ev	-4431.20963
PM7_Electronic_Energy_ev	-28876.40315
PM7_Dipole_Debye	13.82487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.083
PM7_LUMO_Energy_ev	-1.147
PM7_COSMO_Area_square_ang	304.6
PM7_COSMO_Volue_cubic_ang	356.16
PM7_Electron_Affinity_ev	1.147
PM7_Ionization_Energy_ev	9.083
PM7_Energy_Gap_ev	7.936
PM7_Global_Hardness_ev	3.968
PM7_Global_Softness_ev	0.25201612903225806
PM7_Chemical_Potential_ev	-5.115
PM7_Electronigativity_ev	5.115
PM7_Back_Donation_Energy_ev	-0.992
PM7_Electrophilicity_ev	3.29677734375
OPENEYE_Name	1-[(1~{R})-1-methyl-2-methylsulfonyl-ethyl]-4-(trifluoromethyl)indole-5-carbonitrile
SMILES	C(#N)c1ccc2c(c1C(F)(F)F)ccn2C(C)CS(=O)(=O)C
Canonical_SMILES	N#Cc1ccc2c(c1C(F)(F)F)ccn2[C@@H](CS(=O)(=O)C)C
InChI	1/C14H13F3N2O2S/c1-9(8-22(2,20)21)19-6-5-11-12(19)4-3-10(7-18)13(11)14(15,16)17/h3-6,9H,8H2,1-2H3
InChI_3D	1S/C14H13F3N2O2S/c1-9(8-22(2,20)21)19-6-5-11-12(19)4-3-10(7-18)13(11)14(15,16)17/h3-6,9H,8H2,1-2H3/t9-/m1/s1
AuxInfo	1/0/N:10,11,2,3,4,5,1,12,13,6,7,9,8,14,19,20,21,15,16,17,18,22/E:(15,16,17)(20,21)/CRV:22.6/rA:35cCCCCCCCCCCCCCCNNOOFFFSHHHHHHHHHHHHH/rB:;d2;;d4;s1s2;s4;d6s7;s3d7;;;;s10s12;s8;t1;s5s9s13;;;s14;s14;s14;s11s12d17d18;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s13;/rC:-.8653,-.5013,0;0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;4.1856,2.6722,0;4.1616,5.8344,0;3.5436,3.9323,0;3.2346,2.9813,0;.8675,-1.4978,0;-1.7306,-1.0025,0;2.6938,1.3169,0;2.9015,5.1924,0;4.8036,4.5744,0;1.8675,-1.4983,0;-.1325,-1.4973,0;.867,-2.4978,0;3.8526,4.8834,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;4.0311,2.1967,0;4.3401,3.1478,0;4.6612,2.5177,0;4.6371,5.6799,0;3.686,5.9889,0;4.3161,6.31,0;4.0191,3.7778,0;3.068,4.0868,0;2.759,3.1358,0;
Duplicates	DB16888
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16888.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16888.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16888.sdf