CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188780_s0_p7 (103069)

Formula C₁₆H₂₇N₂S

MW 279.46

InChIKey BXDDDCYILUNNRV-WLPWNZDHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.99

logP 3.57488

PSA 56.47

MR 86.0647

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.49088

PM7_Total_Energy_ev -2872.3678

PM7_Electronic_Energy_ev -23292.90926

PM7_Dipole_Debye 11.33447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.063

PM7_LUMO_Energy_ev -3.738

PM7_COSMO_Area_square_ang 324.64

PM7_COSMO_Volue_cubic_ang 392.14

PM7_Electron_Affinity_ev 3.738

PM7_Ionization_Energy_ev 12.063

PM7_Energy_Gap_ev 8.325

PM7_Global_Hardness_ev 4.1625

PM7_Global_Softness_ev 0.24024024024024024

PM7_Chemical_Potential_ev -7.9005

PM7_Electronigativity_ev 7.9005

PM7_Back_Donation_Energy_ev -1.040625

PM7_Electrophilicity_ev 7.497645675675676

OPENEYE_Name [(1~{S})-5-cyano-1-(3-thienyl)pentyl]-diisopropyl-ammonium

SMILES C(#N)CCCCC(c1ccsc1)[NH+](C(C)C)C(C)C

Canonical_SMILES N#CCCCC[C@H]([NH+](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/p+1/fC16H27N2S/h18H/q+1

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/p+1/t16-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:5.6369,2.1243,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.3487,-3.2389,0;3.5717,-1.8424,0;.5557,-2.7931,0;.7786,-1.3965,0;4.8272,1.5375,0;4.0175,.9507,0;3.2078,.3639,0;2.398,-.2229,0;1.5883,-.8097,0;2.7619,-2.4292,0;1.3654,-2.2063,0;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;2.9439,-3.5323,0;3.7536,-2.9455,0;3.6421,-3.6438,0;3.2782,-1.4375,0;3.9765,-1.549,0;3.8651,-2.2472,0;.2623,-2.3882,0;.1508,-3.0865,0;.8491,-3.1979,0;1.1834,-1.1031,0;.3737,-1.6899,0;.4852,-.9917,0;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;2.3571,-2.7226,0;1.6588,-2.6111,0;2.58,-1.326,0;

Duplicates ChEBI188780_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188780_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188780_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188780_s0_p7.sdf

Formula	C₁₆H₂₇N₂S
MW	279.46
InChIKey	BXDDDCYILUNNRV-WLPWNZDHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.99
logP	3.57488
PSA	56.47
MR	86.0647
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.49088
PM7_Total_Energy_ev	-2872.3678
PM7_Electronic_Energy_ev	-23292.90926
PM7_Dipole_Debye	11.33447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.063
PM7_LUMO_Energy_ev	-3.738
PM7_COSMO_Area_square_ang	324.64
PM7_COSMO_Volue_cubic_ang	392.14
PM7_Electron_Affinity_ev	3.738
PM7_Ionization_Energy_ev	12.063
PM7_Energy_Gap_ev	8.325
PM7_Global_Hardness_ev	4.1625
PM7_Global_Softness_ev	0.24024024024024024
PM7_Chemical_Potential_ev	-7.9005
PM7_Electronigativity_ev	7.9005
PM7_Back_Donation_Energy_ev	-1.040625
PM7_Electrophilicity_ev	7.497645675675676
OPENEYE_Name	[(1~{S})-5-cyano-1-(3-thienyl)pentyl]-diisopropyl-ammonium
SMILES	C(#N)CCCCC(c1ccsc1)[NH+](C(C)C)C(C)C
Canonical_SMILES	N#CCCCC[C@H]([NH+](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/p+1/fC16H27N2S/h18H/q+1
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/p+1/t16-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:5.6369,2.1243,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.3487,-3.2389,0;3.5717,-1.8424,0;.5557,-2.7931,0;.7786,-1.3965,0;4.8272,1.5375,0;4.0175,.9507,0;3.2078,.3639,0;2.398,-.2229,0;1.5883,-.8097,0;2.7619,-2.4292,0;1.3654,-2.2063,0;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;2.9439,-3.5323,0;3.7536,-2.9455,0;3.6421,-3.6438,0;3.2782,-1.4375,0;3.9765,-1.549,0;3.8651,-2.2472,0;.2623,-2.3882,0;.1508,-3.0865,0;.8491,-3.1979,0;1.1834,-1.1031,0;.3737,-1.6899,0;.4852,-.9917,0;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;2.3571,-2.7226,0;1.6588,-2.6111,0;2.58,-1.326,0;
Duplicates	ChEBI188780_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188780_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188780_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188780_s0_p7.sdf