CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187382 (101811)

Formula C₃₂H₆₅NO₅S

MW 575.93

InChIKey JICKJYGLSKDGIC-BJNWTTHINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 39

Number_Rings 0

Number_Bonds 103

Rotat_Bonds 31

Unbranched_Chain 11

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 10.05

logP 10.0858

PSA 112.08

MR 170.637

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -377.50782

PM7_Total_Energy_ev -6651.9392

PM7_Electronic_Energy_ev -72506.85016

PM7_Dipole_Debye 5.45684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.996

PM7_LUMO_Energy_ev 0.139

PM7_COSMO_Area_square_ang 626.77

PM7_COSMO_Volue_cubic_ang 821.76

PM7_Electron_Affinity_ev -0.139

PM7_Ionization_Energy_ev 9.996

PM7_Energy_Gap_ev 10.135

PM7_Global_Hardness_ev 5.0675

PM7_Global_Softness_ev 0.1973359644795264

PM7_Chemical_Potential_ev -4.9285

PM7_Electronigativity_ev 4.9285

PM7_Back_Donation_Energy_ev -1.266875

PM7_Electrophilicity_ev 2.3966563640848544

OPENEYE_Name (2~{R},3~{R})-3-hydroxy-15-methyl-2-(13-methyltetradecanoylamino)hexadecane-1-sulfonic acid

SMILES C(=O)(CCCCCCCCCCCC(C)C)NC(CS(=O)(=O)O)C(CCCCCCCCCCCC(C)C)O

Canonical_SMILES CC(CCCCCCCCCCCC(=O)N[C@H]([C@@H](CCCCCCCCCCCC(C)C)O)CS(=O)(=O)O)C

InChI 1/C32H65NO5S/c1-28(2)23-19-15-11-7-5-9-13-17-21-25-31(34)30(27-39(36,37)38)33-32(35)26-22-18-14-10-6-8-12-16-20-24-29(3)4/h28-31,34H,5-27H2,1-4H3,(H,33,35)(H,36,37,38)/f/h33,36H

InChI_3D 1S/C32H65NO5S/c1-28(2)23-19-15-11-7-5-9-13-17-21-25-31(34)30(27-39(36,37)38)33-32(35)26-22-18-14-10-6-8-12-16-20-24-29(3)4/h28-31,34H,5-27H2,1-4H3,(H,33,35)(H,36,37,38)/t30-,31+/m0/s1

AuxInfo 1/1/N:4,5,2,3,12,11,14,13,15,10,17,16,18,9,20,19,21,8,23,22,24,7,26,25,27,6,28,30,29,31,32,1,33,37,34,35,36,38,39/E:(1,2)(3,4)(36,37,38)/F:4,5,2,3,12,11,14,13,15,10,17,16,18,9,20,19,21,8,23,22,24,7,26,25,27,6,28,30,29,31,32,1,33,37,34,38,35,36,39/E:(1,2)(3,4)(37,38)/CRV:39.6/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s8;s9;s10;;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;;s2s3s25;s4s5s26;s28;s27s31;s1s31;d1;;;s32;;s28d35d36s38;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s37;s38;/rC:;-6.866,-9.8923,0;-6.5,-11.2583,0;-10.7583,9.0981,0;-12.1244,8.732,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-6.0622,5.2321,0;-3.5,-6.0622,0;-6.9282,5.732,0;-5.1962,4.7321,0;-4,-6.9282,0;-7.7942,6.232,0;-4.3301,4.2321,0;-4.5,-7.7942,0;-8.6603,6.732,0;-3.4641,3.7321,0;-5,-8.6603,0;-9.5263,7.232,0;-2.5981,3.2321,0;-5.5,-9.5263,0;-10.3923,7.732,0;-1.7321,2.7321,0;.866,1.2321,0;-6,-10.3923,0;-11.2583,8.232,0;0,1.7321,0;-.866,2.2321,0;-.5,.866,0;1,0,0;2.2321,1.5981,0;1.2321,-.134,0;-.366,3.0981,0;2.5981,.2321,0;1.7321,.7321,0;-6.616,-9.4593,0;-7.116,-10.3253,0;-7.299,-9.6423,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-6.75,-11.6913,0;-10.3253,8.8481,0;-11.1913,9.3481,0;-10.5083,9.5311,0;-11.8744,9.1651,0;-12.3744,8.299,0;-12.5574,8.982,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-5.8122,5.6651,0;-6.3122,4.799,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-6.6782,6.1651,0;-7.1782,5.299,0;-4.9462,5.1651,0;-5.4462,4.299,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-7.5442,6.6651,0;-8.0442,5.799,0;-4.0801,4.6651,0;-4.5801,3.799,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-8.4103,7.1651,0;-8.9103,6.299,0;-3.2141,4.1651,0;-3.7141,3.299,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-9.2763,7.6651,0;-9.7763,6.799,0;-2.3481,3.6651,0;-2.8481,2.799,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-10.1423,8.1651,0;-10.6423,7.299,0;-1.4821,3.1651,0;-1.9821,2.299,0;1.116,1.6651,0;.616,.799,0;-5.567,-10.6423,0;-11.5083,7.799,0;.25,2.1651,0;-1.116,1.799,0;-1,.866,0;-.616,3.5311,0;3.0311,.482,0;

Duplicates ChEBI187382

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187382.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187382.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187382.sdf

Formula	C₃₂H₆₅NO₅S
MW	575.93
InChIKey	JICKJYGLSKDGIC-BJNWTTHINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	39
Number_Rings	0
Number_Bonds	103
Rotat_Bonds	31
Unbranched_Chain	11
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	10.05
logP	10.0858
PSA	112.08
MR	170.637
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-377.50782
PM7_Total_Energy_ev	-6651.9392
PM7_Electronic_Energy_ev	-72506.85016
PM7_Dipole_Debye	5.45684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.996
PM7_LUMO_Energy_ev	0.139
PM7_COSMO_Area_square_ang	626.77
PM7_COSMO_Volue_cubic_ang	821.76
PM7_Electron_Affinity_ev	-0.139
PM7_Ionization_Energy_ev	9.996
PM7_Energy_Gap_ev	10.135
PM7_Global_Hardness_ev	5.0675
PM7_Global_Softness_ev	0.1973359644795264
PM7_Chemical_Potential_ev	-4.9285
PM7_Electronigativity_ev	4.9285
PM7_Back_Donation_Energy_ev	-1.266875
PM7_Electrophilicity_ev	2.3966563640848544
OPENEYE_Name	(2~{R},3~{R})-3-hydroxy-15-methyl-2-(13-methyltetradecanoylamino)hexadecane-1-sulfonic acid
SMILES	C(=O)(CCCCCCCCCCCC(C)C)NC(CS(=O)(=O)O)C(CCCCCCCCCCCC(C)C)O
Canonical_SMILES	CC(CCCCCCCCCCCC(=O)N[C@H]([C@@H](CCCCCCCCCCCC(C)C)O)CS(=O)(=O)O)C
InChI	1/C32H65NO5S/c1-28(2)23-19-15-11-7-5-9-13-17-21-25-31(34)30(27-39(36,37)38)33-32(35)26-22-18-14-10-6-8-12-16-20-24-29(3)4/h28-31,34H,5-27H2,1-4H3,(H,33,35)(H,36,37,38)/f/h33,36H
InChI_3D	1S/C32H65NO5S/c1-28(2)23-19-15-11-7-5-9-13-17-21-25-31(34)30(27-39(36,37)38)33-32(35)26-22-18-14-10-6-8-12-16-20-24-29(3)4/h28-31,34H,5-27H2,1-4H3,(H,33,35)(H,36,37,38)/t30-,31+/m0/s1
AuxInfo	1/1/N:4,5,2,3,12,11,14,13,15,10,17,16,18,9,20,19,21,8,23,22,24,7,26,25,27,6,28,30,29,31,32,1,33,37,34,35,36,38,39/E:(1,2)(3,4)(36,37,38)/F:4,5,2,3,12,11,14,13,15,10,17,16,18,9,20,19,21,8,23,22,24,7,26,25,27,6,28,30,29,31,32,1,33,37,34,38,35,36,39/E:(1,2)(3,4)(37,38)/CRV:39.6/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s8;s9;s10;;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;;s2s3s25;s4s5s26;s28;s27s31;s1s31;d1;;;s32;;s28d35d36s38;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s37;s38;/rC:;-6.866,-9.8923,0;-6.5,-11.2583,0;-10.7583,9.0981,0;-12.1244,8.732,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-6.0622,5.2321,0;-3.5,-6.0622,0;-6.9282,5.732,0;-5.1962,4.7321,0;-4,-6.9282,0;-7.7942,6.232,0;-4.3301,4.2321,0;-4.5,-7.7942,0;-8.6603,6.732,0;-3.4641,3.7321,0;-5,-8.6603,0;-9.5263,7.232,0;-2.5981,3.2321,0;-5.5,-9.5263,0;-10.3923,7.732,0;-1.7321,2.7321,0;.866,1.2321,0;-6,-10.3923,0;-11.2583,8.232,0;0,1.7321,0;-.866,2.2321,0;-.5,.866,0;1,0,0;2.2321,1.5981,0;1.2321,-.134,0;-.366,3.0981,0;2.5981,.2321,0;1.7321,.7321,0;-6.616,-9.4593,0;-7.116,-10.3253,0;-7.299,-9.6423,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-6.75,-11.6913,0;-10.3253,8.8481,0;-11.1913,9.3481,0;-10.5083,9.5311,0;-11.8744,9.1651,0;-12.3744,8.299,0;-12.5574,8.982,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-5.8122,5.6651,0;-6.3122,4.799,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-6.6782,6.1651,0;-7.1782,5.299,0;-4.9462,5.1651,0;-5.4462,4.299,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-7.5442,6.6651,0;-8.0442,5.799,0;-4.0801,4.6651,0;-4.5801,3.799,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-8.4103,7.1651,0;-8.9103,6.299,0;-3.2141,4.1651,0;-3.7141,3.299,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-9.2763,7.6651,0;-9.7763,6.799,0;-2.3481,3.6651,0;-2.8481,2.799,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-10.1423,8.1651,0;-10.6423,7.299,0;-1.4821,3.1651,0;-1.9821,2.299,0;1.116,1.6651,0;.616,.799,0;-5.567,-10.6423,0;-11.5083,7.799,0;.25,2.1651,0;-1.116,1.799,0;-1,.866,0;-.616,3.5311,0;3.0311,.482,0;
Duplicates	ChEBI187382
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187382.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187382.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187382.sdf