CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177800_p7 (94049)

Formula C₁₉H₃₅N₂O₃S

MW 371.56

InChIKey UAARDOOBGJGDJV-BRGOZXLSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 3.5106

PSA 79.22

MR 107.87

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.18979

PM7_Total_Energy_ev -4236.0172

PM7_Electronic_Energy_ev -37655.56758

PM7_Dipole_Debye 9.74191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.048

PM7_LUMO_Energy_ev -3.391

PM7_COSMO_Area_square_ang 396.1

PM7_COSMO_Volue_cubic_ang 497.79

PM7_Electron_Affinity_ev 3.391

PM7_Ionization_Energy_ev 12.048

PM7_Energy_Gap_ev 8.657

PM7_Global_Hardness_ev 4.3285

PM7_Global_Softness_ev 0.23102691463555505

PM7_Chemical_Potential_ev -7.7195

PM7_Electronigativity_ev 7.7195

PM7_Back_Donation_Energy_ev -1.082125

PM7_Electrophilicity_ev 6.883525499595703

OPENEYE_Name dibutyl-[(4~{R})-4-hydroxy-4-[4-(methanesulfonamido)phenyl]butyl]ammonium

SMILES c1cc(ccc1C(CCC[NH+](CCCC)CCCC)O)NS(=O)(=O)C

Canonical_SMILES CCCC[NH+](CCCC)CCC[C@H](c1ccc(cc1)NS(=O)(=O)C)O

InChI 1/C19H34N2O3S/c1-4-6-14-21(15-7-5-2)16-8-9-19(22)17-10-12-18(13-11-17)20-25(3,23)24/h10-13,19-20,22H,4-9,14-16H2,1-3H3/p+1/fC19H35N2O3S/h21H/q+1

InChI_3D 1S/C19H34N2O3S/c1-4-6-14-21(15-7-5-2)16-8-9-19(22)17-10-12-18(13-11-17)20-25(3,23)24/h10-13,19-20,22H,4-9,14-16H2,1-3H3/p+1/t19-/m1/s1

AuxInfo 1/1/N:7,8,9,10,11,12,13,14,15,1,2,3,4,16,17,18,5,6,19,20,21,24,22,23,25/E:(1,2)(4,5)(6,7)(10,11)(12,13)(14,15)(23,24)/F:m/E:m/CRV:25.6/rA:60cCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s8;s10;s11;;s14;s12;s13;s14;s5s15;s6;s16s17s18;;;s19;s9s20d22d23;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s24;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;4,-5,0;1,-8,0;-1.7321,4.7604,0;3,-5,0;0,-8,0;2,-5,0;0,-7,0;0,-3,0;0,-2,0;1,-5,0;0,-6,0;0,-4,0;0,-1,0;0,3.7604,0;0,-5,0;-.366,5.1264,0;-1.366,3.3944,0;1,-1,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4,-4.5,0;4,-5.5,0;4.5,-5,0;1,-7.5,0;1,-8.5,0;1.5,-8,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;3,-5.5,0;3,-4.5,0;-.5,-8,0;0,-8.5,0;2,-5.5,0;2,-4.5,0;-.5,-7,0;.5,-7,0;.5,-3,0;-.5,-3,0;-.5,-2,0;.5,-2,0;1,-5.5,0;1,-4.5,0;-.5,-6,0;.5,-6,0;.5,-4,0;-.5,-4,0;-.5,-1,0;.433,4.0104,0;1.25,-1.433,0;-.5,-5,0;

Duplicates ChEBI177800_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177800_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177800_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177800_p7.sdf

Formula	C₁₉H₃₅N₂O₃S
MW	371.56
InChIKey	UAARDOOBGJGDJV-BRGOZXLSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	3.5106
PSA	79.22
MR	107.87
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.18979
PM7_Total_Energy_ev	-4236.0172
PM7_Electronic_Energy_ev	-37655.56758
PM7_Dipole_Debye	9.74191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.048
PM7_LUMO_Energy_ev	-3.391
PM7_COSMO_Area_square_ang	396.1
PM7_COSMO_Volue_cubic_ang	497.79
PM7_Electron_Affinity_ev	3.391
PM7_Ionization_Energy_ev	12.048
PM7_Energy_Gap_ev	8.657
PM7_Global_Hardness_ev	4.3285
PM7_Global_Softness_ev	0.23102691463555505
PM7_Chemical_Potential_ev	-7.7195
PM7_Electronigativity_ev	7.7195
PM7_Back_Donation_Energy_ev	-1.082125
PM7_Electrophilicity_ev	6.883525499595703
OPENEYE_Name	dibutyl-[(4~{R})-4-hydroxy-4-[4-(methanesulfonamido)phenyl]butyl]ammonium
SMILES	c1cc(ccc1C(CCC[NH+](CCCC)CCCC)O)NS(=O)(=O)C
Canonical_SMILES	CCCC[NH+](CCCC)CCC[C@H](c1ccc(cc1)NS(=O)(=O)C)O
InChI	1/C19H34N2O3S/c1-4-6-14-21(15-7-5-2)16-8-9-19(22)17-10-12-18(13-11-17)20-25(3,23)24/h10-13,19-20,22H,4-9,14-16H2,1-3H3/p+1/fC19H35N2O3S/h21H/q+1
InChI_3D	1S/C19H34N2O3S/c1-4-6-14-21(15-7-5-2)16-8-9-19(22)17-10-12-18(13-11-17)20-25(3,23)24/h10-13,19-20,22H,4-9,14-16H2,1-3H3/p+1/t19-/m1/s1
AuxInfo	1/1/N:7,8,9,10,11,12,13,14,15,1,2,3,4,16,17,18,5,6,19,20,21,24,22,23,25/E:(1,2)(4,5)(6,7)(10,11)(12,13)(14,15)(23,24)/F:m/E:m/CRV:25.6/rA:60cCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s8;s10;s11;;s14;s12;s13;s14;s5s15;s6;s16s17s18;;;s19;s9s20d22d23;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s24;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;4,-5,0;1,-8,0;-1.7321,4.7604,0;3,-5,0;0,-8,0;2,-5,0;0,-7,0;0,-3,0;0,-2,0;1,-5,0;0,-6,0;0,-4,0;0,-1,0;0,3.7604,0;0,-5,0;-.366,5.1264,0;-1.366,3.3944,0;1,-1,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4,-4.5,0;4,-5.5,0;4.5,-5,0;1,-7.5,0;1,-8.5,0;1.5,-8,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;3,-5.5,0;3,-4.5,0;-.5,-8,0;0,-8.5,0;2,-5.5,0;2,-4.5,0;-.5,-7,0;.5,-7,0;.5,-3,0;-.5,-3,0;-.5,-2,0;.5,-2,0;1,-5.5,0;1,-4.5,0;-.5,-6,0;.5,-6,0;.5,-4,0;-.5,-4,0;-.5,-1,0;.433,4.0104,0;1.25,-1.433,0;-.5,-5,0;
Duplicates	ChEBI177800_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177800_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177800_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177800_p7.sdf