CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194997_p7 (108200)

Formula C₁₀H₁₂NOS

MW 194.27

InChIKey REBAUXOPYFOJIE-CRFFKVRCNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 1.7013

PSA 57.99

MR 55.8534

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 170.98603

PM7_Total_Energy_ev -2040.52574

PM7_Electronic_Energy_ev -11389.71806

PM7_Dipole_Debye 13.53347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.607

PM7_LUMO_Energy_ev -4.459

PM7_COSMO_Area_square_ang 229.24

PM7_COSMO_Volue_cubic_ang 236.01

PM7_Electron_Affinity_ev 4.459

PM7_Ionization_Energy_ev 11.607

PM7_Energy_Gap_ev 7.148

PM7_Global_Hardness_ev 3.574

PM7_Global_Softness_ev 0.27979854504756574

PM7_Chemical_Potential_ev -8.033

PM7_Electronigativity_ev 8.033

PM7_Back_Donation_Energy_ev -0.8935

PM7_Electrophilicity_ev 9.02757260772244

OPENEYE_Name [5-(2-furyl)-2-thienyl]methyl-methyl-ammonium

SMILES c1cc(oc1)c2ccc(s2)C[NH2+]C

Canonical_SMILES C[NH2+]Cc1ccc(s1)c1ccco1

InChI 1/C10H11NOS/c1-11-7-8-4-5-10(13-8)9-3-2-6-12-9/h2-6,11H,7H2,1H3/p+1/fC10H12NOS/h11H/q+1

InChI_3D 1S/C10H11NOS/c1-11-7-8-4-5-10(13-8)9-3-2-6-12-9/h2-6,11H,7H2,1H3/p+1

AuxInfo 1/1/N:9,1,2,4,3,5,10,8,6,7,11,12,13/F:m/rA:25nCCCCCCCCCCN+OSHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3s6;d4;;s8;s9s10;s5s6;s7s8;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;/rC:;1.0015,0,0;3.0711,.6682,0;3.8824,1.2554,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;3.577,2.2092,0;2.5531,4.1971,0;4.1673,3.0163,0;3.3602,3.6067,0;.5008,1.5426,0;2.5724,2.2114,0;-.2944,-.4041,0;1.2949,-.4049,0;3.0696,.1682,0;4.3575,1.0994,0;-.7821,1.1061,0;2.2579,3.7935,0;2.8483,4.6007,0;2.1495,4.4923,0;4.4625,3.4199,0;4.5709,2.7211,0;3.6554,4.0103,0;3.065,3.2031,0;

Duplicates ChEBI194997_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194997_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194997_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194997_p7.sdf

Formula	C₁₀H₁₂NOS
MW	194.27
InChIKey	REBAUXOPYFOJIE-CRFFKVRCNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	1.7013
PSA	57.99
MR	55.8534
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	170.98603
PM7_Total_Energy_ev	-2040.52574
PM7_Electronic_Energy_ev	-11389.71806
PM7_Dipole_Debye	13.53347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.607
PM7_LUMO_Energy_ev	-4.459
PM7_COSMO_Area_square_ang	229.24
PM7_COSMO_Volue_cubic_ang	236.01
PM7_Electron_Affinity_ev	4.459
PM7_Ionization_Energy_ev	11.607
PM7_Energy_Gap_ev	7.148
PM7_Global_Hardness_ev	3.574
PM7_Global_Softness_ev	0.27979854504756574
PM7_Chemical_Potential_ev	-8.033
PM7_Electronigativity_ev	8.033
PM7_Back_Donation_Energy_ev	-0.8935
PM7_Electrophilicity_ev	9.02757260772244
OPENEYE_Name	[5-(2-furyl)-2-thienyl]methyl-methyl-ammonium
SMILES	c1cc(oc1)c2ccc(s2)C[NH2+]C
Canonical_SMILES	C[NH2+]Cc1ccc(s1)c1ccco1
InChI	1/C10H11NOS/c1-11-7-8-4-5-10(13-8)9-3-2-6-12-9/h2-6,11H,7H2,1H3/p+1/fC10H12NOS/h11H/q+1
InChI_3D	1S/C10H11NOS/c1-11-7-8-4-5-10(13-8)9-3-2-6-12-9/h2-6,11H,7H2,1H3/p+1
AuxInfo	1/1/N:9,1,2,4,3,5,10,8,6,7,11,12,13/F:m/rA:25nCCCCCCCCCCN+OSHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3s6;d4;;s8;s9s10;s5s6;s7s8;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;/rC:;1.0015,0,0;3.0711,.6682,0;3.8824,1.2554,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;3.577,2.2092,0;2.5531,4.1971,0;4.1673,3.0163,0;3.3602,3.6067,0;.5008,1.5426,0;2.5724,2.2114,0;-.2944,-.4041,0;1.2949,-.4049,0;3.0696,.1682,0;4.3575,1.0994,0;-.7821,1.1061,0;2.2579,3.7935,0;2.8483,4.6007,0;2.1495,4.4923,0;4.4625,3.4199,0;4.5709,2.7211,0;3.6554,4.0103,0;3.065,3.2031,0;
Duplicates	ChEBI194997_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194997_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194997_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194997_p7.sdf