CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182620_t1 (97654)

Formula C₁₆H₃₁NO₆S₂

MW 397.54

InChIKey HVKXCJUHPRMMSB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 16

Unbranched_Chain 10

Chiral_Centers 6

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 1.7057

PSA 170.18

MR 102.564

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.41971

PM7_Total_Energy_ev -4693.69993

PM7_Electronic_Energy_ev -36531.26361

PM7_Dipole_Debye 3.81248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.426

PM7_LUMO_Energy_ev -1.122

PM7_COSMO_Area_square_ang 420.94

PM7_COSMO_Volue_cubic_ang 492.86

PM7_Electron_Affinity_ev 1.122

PM7_Ionization_Energy_ev 8.426

PM7_Energy_Gap_ev 7.304

PM7_Global_Hardness_ev 3.652

PM7_Global_Softness_ev 0.2738225629791895

PM7_Chemical_Potential_ev -4.774

PM7_Electronigativity_ev 4.774

PM7_Back_Donation_Energy_ev -0.913

PM7_Electrophilicity_ev 3.120355421686747

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(1~{S})-9-methylsulfanyl-1-nitroso-nonyl]sulfanyl-tetrahydropyran-3,4,5-triol

SMILES C(CCCCCCCCSC)(N=O)SC1C(C(C(C(O1)CO)O)O)O

Canonical_SMILES CSCCCCCCCC[C@H](S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)N=O

InChI 1/C16H31NO6S2/c1-24-9-7-5-3-2-4-6-8-12(17-22)25-16-15(21)14(20)13(19)11(10-18)23-16/h11-16,18-21H,2-10H2,1H3

InChI_3D 1S/C16H31NO6S2/c1-24-9-7-5-3-2-4-6-8-12(17-22)25-16-15(21)14(20)13(19)11(10-18)23-16/h11-16,18-21H,2-10H2,1H3/t11-,12+,13-,14+,15-,16+/m1/s1

AuxInfo 1/0/N:7,12,13,11,14,10,15,8,16,9,5,1,3,2,4,6,17,22,20,19,21,23,18,25,24/rA:56cCCCCCCCCCCCCCCCCNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s1;s5;s8;s10;s11;s12;s13;s14;s15;s1;s5s6;s2;s3;s4;s9;d17;s1s6;s7s16;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;/rC:1.5589,3.3794,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-7.8245,6.8365,0;.6206,3.7251,0;-2.5903,1.1954,0;-.3178,4.0708,0;-1.2561,4.4165,0;-2.1944,4.7622,0;-3.1328,5.1079,0;-4.0711,5.4537,0;-5.0095,5.7994,0;-5.9478,6.1451,0;1.9046,4.3177,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2649,5.0863,0;1.2132,2.441,0;-6.8861,6.4908,0;2.0281,3.2065,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-7.6516,7.3057,0;-7.9973,6.3673,0;-8.2936,7.0094,0;.7934,4.1943,0;.4477,3.2559,0;-2.5025,.7032,0;-2.6781,1.6877,0;-.1449,4.54,0;-.4906,3.6016,0;-1.0832,4.8857,0;-1.4289,3.9474,0;-2.0216,5.2314,0;-2.3673,4.2931,0;-2.9599,5.5771,0;-3.3056,4.6388,0;-3.8983,5.9228,0;-4.244,4.9845,0;-4.8366,6.2685,0;-5.1823,5.3302,0;-5.7749,6.6143,0;-6.1207,5.6759,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;

Duplicates ChEBI182620_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182620_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182620_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182620_t1.sdf

Formula	C₁₆H₃₁NO₆S₂
MW	397.54
InChIKey	HVKXCJUHPRMMSB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	16
Unbranched_Chain	10
Chiral_Centers	6
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	1.7057
PSA	170.18
MR	102.564
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.41971
PM7_Total_Energy_ev	-4693.69993
PM7_Electronic_Energy_ev	-36531.26361
PM7_Dipole_Debye	3.81248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.426
PM7_LUMO_Energy_ev	-1.122
PM7_COSMO_Area_square_ang	420.94
PM7_COSMO_Volue_cubic_ang	492.86
PM7_Electron_Affinity_ev	1.122
PM7_Ionization_Energy_ev	8.426
PM7_Energy_Gap_ev	7.304
PM7_Global_Hardness_ev	3.652
PM7_Global_Softness_ev	0.2738225629791895
PM7_Chemical_Potential_ev	-4.774
PM7_Electronigativity_ev	4.774
PM7_Back_Donation_Energy_ev	-0.913
PM7_Electrophilicity_ev	3.120355421686747
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(1~{S})-9-methylsulfanyl-1-nitroso-nonyl]sulfanyl-tetrahydropyran-3,4,5-triol
SMILES	C(CCCCCCCCSC)(N=O)SC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	CSCCCCCCCC[C@H](S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)N=O
InChI	1/C16H31NO6S2/c1-24-9-7-5-3-2-4-6-8-12(17-22)25-16-15(21)14(20)13(19)11(10-18)23-16/h11-16,18-21H,2-10H2,1H3
InChI_3D	1S/C16H31NO6S2/c1-24-9-7-5-3-2-4-6-8-12(17-22)25-16-15(21)14(20)13(19)11(10-18)23-16/h11-16,18-21H,2-10H2,1H3/t11-,12+,13-,14+,15-,16+/m1/s1
AuxInfo	1/0/N:7,12,13,11,14,10,15,8,16,9,5,1,3,2,4,6,17,22,20,19,21,23,18,25,24/rA:56cCCCCCCCCCCCCCCCCNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s1;s5;s8;s10;s11;s12;s13;s14;s15;s1;s5s6;s2;s3;s4;s9;d17;s1s6;s7s16;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;/rC:1.5589,3.3794,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-7.8245,6.8365,0;.6206,3.7251,0;-2.5903,1.1954,0;-.3178,4.0708,0;-1.2561,4.4165,0;-2.1944,4.7622,0;-3.1328,5.1079,0;-4.0711,5.4537,0;-5.0095,5.7994,0;-5.9478,6.1451,0;1.9046,4.3177,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2649,5.0863,0;1.2132,2.441,0;-6.8861,6.4908,0;2.0281,3.2065,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-7.6516,7.3057,0;-7.9973,6.3673,0;-8.2936,7.0094,0;.7934,4.1943,0;.4477,3.2559,0;-2.5025,.7032,0;-2.6781,1.6877,0;-.1449,4.54,0;-.4906,3.6016,0;-1.0832,4.8857,0;-1.4289,3.9474,0;-2.0216,5.2314,0;-2.3673,4.2931,0;-2.9599,5.5771,0;-3.3056,4.6388,0;-3.8983,5.9228,0;-4.244,4.9845,0;-4.8366,6.2685,0;-5.1823,5.3302,0;-5.7749,6.6143,0;-6.1207,5.6759,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;
Duplicates	ChEBI182620_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182620_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182620_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182620_t1.sdf