CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188780_s0_p0 (103068)

Formula C₁₆H₂₆N₂S

MW 278.45

InChIKey BXDDDCYILUNNRV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.99

logP 4.99198

PSA 55.27

MR 84.807

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.68274

PM7_Total_Energy_ev -2864.81556

PM7_Electronic_Energy_ev -22879.47323

PM7_Dipole_Debye 4.22615

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.103

PM7_LUMO_Energy_ev -0.229

PM7_COSMO_Area_square_ang 323.79

PM7_COSMO_Volue_cubic_ang 386.12

PM7_Electron_Affinity_ev 0.229

PM7_Ionization_Energy_ev 8.103

PM7_Energy_Gap_ev 7.874

PM7_Global_Hardness_ev 3.937

PM7_Global_Softness_ev 0.254000508001016

PM7_Chemical_Potential_ev -4.166

PM7_Electronigativity_ev 4.166

PM7_Back_Donation_Energy_ev -0.98425

PM7_Electrophilicity_ev 2.2041600203200407

OPENEYE_Name (6~{S})-6-(diisopropylamino)-6-(3-thienyl)hexanenitrile

SMILES C(#N)CCCCC(c1ccsc1)N(C(C)C)C(C)C

Canonical_SMILES N#CCCCC[C@H](N(C(C)C)C(C)C)c1cscc1

InChI 1/C16H26N2S/c1-13(2)18(14(3)4)16(8-6-5-7-10-17)15-9-11-19-12-15/h9,11-14,16H,5-8H2,1-4H3

InChI_3D 1S/C16H26N2S/c1-13(2)18(14(3)4)16(8-6-5-7-10-17)15-9-11-19-12-15/h9,11-14,16H,5-8H2,1-4H3/t16-/m0/s1

AuxInfo 1/0/N:6,7,8,9,11,12,10,13,2,1,3,4,15,16,5,14,17,18,19/E:(1,2,3,4)(13,14)/rA:45cCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2d4;;;;;s1;s10;s11;s12;s5s13;s6s7;s8s9;t1;s14s15s16;s3s4;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;/rC:5.6369,2.1243,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.3594,-3.4456,0;.8542,-2.1247,0;4.1644,-1.4128,0;3.2731,-2.5108,0;4.8272,1.5375,0;4.0175,.9507,0;3.2078,.3639,0;2.398,-.2229,0;1.5883,-.8097,0;1.7673,-2.5325,0;3.1698,-1.5161,0;6.4467,2.7111,0;2.1751,-1.6195,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;.9029,-3.2416,0;1.816,-3.6495,0;1.1555,-3.9021,0;1.0581,-1.6681,0;.6503,-2.5812,0;.3977,-1.9207,0;4.2161,-1.9101,0;4.1127,-.9155,0;4.6617,-1.3611,0;2.7758,-2.5624,0;3.7704,-2.4591,0;3.3248,-3.0081,0;4.5338,1.9424,0;5.1206,1.1326,0;3.7241,1.3556,0;4.3109,.5458,0;2.9144,.7688,0;3.5012,-.041,0;2.1046,.1819,0;2.6914,-.6278,0;1.1834,-1.1031,0;2.2238,-2.7364,0;3.1181,-1.0188,0;

Duplicates ChEBI188780_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188780_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188780_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188780_s0_p0.sdf

Formula	C₁₆H₂₆N₂S
MW	278.45
InChIKey	BXDDDCYILUNNRV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.99
logP	4.99198
PSA	55.27
MR	84.807
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.68274
PM7_Total_Energy_ev	-2864.81556
PM7_Electronic_Energy_ev	-22879.47323
PM7_Dipole_Debye	4.22615
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.103
PM7_LUMO_Energy_ev	-0.229
PM7_COSMO_Area_square_ang	323.79
PM7_COSMO_Volue_cubic_ang	386.12
PM7_Electron_Affinity_ev	0.229
PM7_Ionization_Energy_ev	8.103
PM7_Energy_Gap_ev	7.874
PM7_Global_Hardness_ev	3.937
PM7_Global_Softness_ev	0.254000508001016
PM7_Chemical_Potential_ev	-4.166
PM7_Electronigativity_ev	4.166
PM7_Back_Donation_Energy_ev	-0.98425
PM7_Electrophilicity_ev	2.2041600203200407
OPENEYE_Name	(6~{S})-6-(diisopropylamino)-6-(3-thienyl)hexanenitrile
SMILES	C(#N)CCCCC(c1ccsc1)N(C(C)C)C(C)C
Canonical_SMILES	N#CCCCC[C@H](N(C(C)C)C(C)C)c1cscc1
InChI	1/C16H26N2S/c1-13(2)18(14(3)4)16(8-6-5-7-10-17)15-9-11-19-12-15/h9,11-14,16H,5-8H2,1-4H3
InChI_3D	1S/C16H26N2S/c1-13(2)18(14(3)4)16(8-6-5-7-10-17)15-9-11-19-12-15/h9,11-14,16H,5-8H2,1-4H3/t16-/m0/s1
AuxInfo	1/0/N:6,7,8,9,11,12,10,13,2,1,3,4,15,16,5,14,17,18,19/E:(1,2,3,4)(13,14)/rA:45cCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2d4;;;;;s1;s10;s11;s12;s5s13;s6s7;s8s9;t1;s14s15s16;s3s4;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;/rC:5.6369,2.1243,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.3594,-3.4456,0;.8542,-2.1247,0;4.1644,-1.4128,0;3.2731,-2.5108,0;4.8272,1.5375,0;4.0175,.9507,0;3.2078,.3639,0;2.398,-.2229,0;1.5883,-.8097,0;1.7673,-2.5325,0;3.1698,-1.5161,0;6.4467,2.7111,0;2.1751,-1.6195,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;.9029,-3.2416,0;1.816,-3.6495,0;1.1555,-3.9021,0;1.0581,-1.6681,0;.6503,-2.5812,0;.3977,-1.9207,0;4.2161,-1.9101,0;4.1127,-.9155,0;4.6617,-1.3611,0;2.7758,-2.5624,0;3.7704,-2.4591,0;3.3248,-3.0081,0;4.5338,1.9424,0;5.1206,1.1326,0;3.7241,1.3556,0;4.3109,.5458,0;2.9144,.7688,0;3.5012,-.041,0;2.1046,.1819,0;2.6914,-.6278,0;1.1834,-1.1031,0;2.2238,-2.7364,0;3.1181,-1.0188,0;
Duplicates	ChEBI188780_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188780_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188780_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188780_s0_p0.sdf