CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101252_p7 (1331)

Formula C₁₈H₃₂NO₂S

MW 326.52

InChIKey NYCNNQNGJYJNSA-HZRHTNMRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 14

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 2.647

PSA 93.4

MR 97.5257

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.81579

PM7_Total_Energy_ev -3590.8916

PM7_Electronic_Energy_ev -26753.47267

PM7_Dipole_Debye 28.45775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.353

PM7_LUMO_Energy_ev -3.707

PM7_COSMO_Area_square_ang 400.66

PM7_COSMO_Volue_cubic_ang 443.04

PM7_Electron_Affinity_ev 3.707

PM7_Ionization_Energy_ev 10.353

PM7_Energy_Gap_ev 6.646

PM7_Global_Hardness_ev 3.323

PM7_Global_Softness_ev 0.30093289196509176

PM7_Chemical_Potential_ev -7.03

PM7_Electronigativity_ev 7.03

PM7_Back_Donation_Energy_ev -0.83075

PM7_Electrophilicity_ev 7.436187180258802

OPENEYE_Name [3-(4-heptylsulfanylphenyl)-1,1-bis(hydroxymethyl)propyl]ammonium

SMILES c1cc(ccc1CCC(CO)(CO)[NH3+])SCCCCCCC

Canonical_SMILES CCCCCCCSc1ccc(cc1)CCC(CO)(CO)[NH3+]

InChI 1/C18H31NO2S/c1-2-3-4-5-6-13-22-17-9-7-16(8-10-17)11-12-18(19,14-20)15-21/h7-10,20-21H,2-6,11-15,19H2,1H3/p+1/fC18H32NO2S/h19H/q+1

InChI_3D 1S/C18H31NO2S/c1-2-3-4-5-6-13-22-17-9-7-16(8-10-17)11-12-18(19,14-20)15-21/h7-10,20-21H,2-6,11-15,19H2,1H3/p+1

AuxInfo 1/1/N:7,9,11,12,13,14,1,2,3,4,8,10,17,15,16,5,6,18,19,20,21,22/E:(7,8)(9,10)(14,15)(20,21)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s8;s9;s11;s12;s13;;;s14;s10s15s16;s18;s15;s16;s6s17;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s21;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;6.0622,6.5104,0;0,-1,0;5.1962,6.0104,0;0,-2,0;4.3301,5.5104,0;3.4641,5.0104,0;2.5981,4.5104,0;1.7321,4.0104,0;1,-3,0;-1,-3,0;.866,3.5104,0;0,-3,0;0,-4,0;2,-3,0;-2,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.3122,6.0774,0;5.8122,6.9434,0;6.4952,6.7604,0;.5,-1,0;-.5,-1,0;4.9462,6.4434,0;5.4462,5.5774,0;.5,-2,0;-.5,-2,0;4.0801,5.9434,0;4.5801,5.0774,0;3.2141,5.4434,0;3.7141,4.5774,0;2.3481,4.9434,0;2.8481,4.0774,0;1.4821,4.4434,0;1.9821,3.5774,0;1,-2.5,0;1,-3.5,0;-1,-3.5,0;-1,-2.5,0;.616,3.9434,0;1.116,3.0774,0;.5,-4,0;-.5,-4,0;2.25,-2.567,0;-2.25,-3.433,0;0,-4.5,0;

Duplicates CHEMBL101252_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101252_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101252_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101252_p7.sdf

Formula	C₁₈H₃₂NO₂S
MW	326.52
InChIKey	NYCNNQNGJYJNSA-HZRHTNMRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	14
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	2.647
PSA	93.4
MR	97.5257
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.81579
PM7_Total_Energy_ev	-3590.8916
PM7_Electronic_Energy_ev	-26753.47267
PM7_Dipole_Debye	28.45775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.353
PM7_LUMO_Energy_ev	-3.707
PM7_COSMO_Area_square_ang	400.66
PM7_COSMO_Volue_cubic_ang	443.04
PM7_Electron_Affinity_ev	3.707
PM7_Ionization_Energy_ev	10.353
PM7_Energy_Gap_ev	6.646
PM7_Global_Hardness_ev	3.323
PM7_Global_Softness_ev	0.30093289196509176
PM7_Chemical_Potential_ev	-7.03
PM7_Electronigativity_ev	7.03
PM7_Back_Donation_Energy_ev	-0.83075
PM7_Electrophilicity_ev	7.436187180258802
OPENEYE_Name	[3-(4-heptylsulfanylphenyl)-1,1-bis(hydroxymethyl)propyl]ammonium
SMILES	c1cc(ccc1CCC(CO)(CO)[NH3+])SCCCCCCC
Canonical_SMILES	CCCCCCCSc1ccc(cc1)CCC(CO)(CO)[NH3+]
InChI	1/C18H31NO2S/c1-2-3-4-5-6-13-22-17-9-7-16(8-10-17)11-12-18(19,14-20)15-21/h7-10,20-21H,2-6,11-15,19H2,1H3/p+1/fC18H32NO2S/h19H/q+1
InChI_3D	1S/C18H31NO2S/c1-2-3-4-5-6-13-22-17-9-7-16(8-10-17)11-12-18(19,14-20)15-21/h7-10,20-21H,2-6,11-15,19H2,1H3/p+1
AuxInfo	1/1/N:7,9,11,12,13,14,1,2,3,4,8,10,17,15,16,5,6,18,19,20,21,22/E:(7,8)(9,10)(14,15)(20,21)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s8;s9;s11;s12;s13;;;s14;s10s15s16;s18;s15;s16;s6s17;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s21;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;6.0622,6.5104,0;0,-1,0;5.1962,6.0104,0;0,-2,0;4.3301,5.5104,0;3.4641,5.0104,0;2.5981,4.5104,0;1.7321,4.0104,0;1,-3,0;-1,-3,0;.866,3.5104,0;0,-3,0;0,-4,0;2,-3,0;-2,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.3122,6.0774,0;5.8122,6.9434,0;6.4952,6.7604,0;.5,-1,0;-.5,-1,0;4.9462,6.4434,0;5.4462,5.5774,0;.5,-2,0;-.5,-2,0;4.0801,5.9434,0;4.5801,5.0774,0;3.2141,5.4434,0;3.7141,4.5774,0;2.3481,4.9434,0;2.8481,4.0774,0;1.4821,4.4434,0;1.9821,3.5774,0;1,-2.5,0;1,-3.5,0;-1,-3.5,0;-1,-2.5,0;.616,3.9434,0;1.116,3.0774,0;.5,-4,0;-.5,-4,0;2.25,-2.567,0;-2.25,-3.433,0;0,-4.5,0;
Duplicates	CHEMBL101252_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101252_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101252_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101252_p7.sdf