CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07603 (7074)

Formula C₁₀H₁₉NO₃S

MW 233.33

InChIKey HAUWXQBEWNVHPD-KZZMUEETNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 1.8469

PSA 105.2

MR 62.8865

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.87697

PM7_Total_Energy_ev -2735.10827

PM7_Electronic_Energy_ev -16574.78453

PM7_Dipole_Debye 5.4039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.938

PM7_LUMO_Energy_ev -0.384

PM7_COSMO_Area_square_ang 283.22

PM7_COSMO_Volue_cubic_ang 298.87

PM7_Electron_Affinity_ev 0.384

PM7_Ionization_Energy_ev 8.938

PM7_Energy_Gap_ev 8.554

PM7_Global_Hardness_ev 4.277

PM7_Global_Softness_ev 0.23380874444704233

PM7_Chemical_Potential_ev -4.661

PM7_Electronigativity_ev 4.661

PM7_Back_Donation_Energy_ev -1.06925

PM7_Electrophilicity_ev 2.5397382511105917

OPENEYE_Name (2~{S})-2-(hexanoylamino)-4-sulfanyl-butanoic acid

SMILES C(=O)(CCCCC)NC(C(=O)O)CCS

Canonical_SMILES CCCCCC(=O)N[C@H](C(=O)O)CCS

InChI 1/C10H19NO3S/c1-2-3-4-5-9(12)11-8(6-7-15)10(13)14/h8,15H,2-7H2,1H3,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C10H19NO3S/c1-2-3-4-5-9(12)11-8(6-7-15)10(13)14/h8,15H,2-7H2,1H3,(H,11,12)(H,13,14)/t8-/m0/s1

AuxInfo 1/1/N:3,5,7,6,4,8,9,10,1,2,11,12,13,14,15/E:(13,14)/F:3,5,7,6,4,8,9,10,1,2,11,12,14,13,15/rA:34cCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s5s6;;s8;s2s8;s1s10;d1;d2;s2;s9;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s15;/rC:;-.866,2.2321,0;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;.5,2.5981,0;1,3.4641,0;0,1.7321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;1.5,4.3301,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;.067,2.8481,0;.933,2.3481,0;1.433,3.2141,0;.567,3.7141,0;.433,1.4821,0;-1,.866,0;-1.299,3.4821,0;2,4.3301,0;

Duplicates DB07603

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07603.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07603.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07603.sdf

Formula	C₁₀H₁₉NO₃S
MW	233.33
InChIKey	HAUWXQBEWNVHPD-KZZMUEETNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	1.8469
PSA	105.2
MR	62.8865
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.87697
PM7_Total_Energy_ev	-2735.10827
PM7_Electronic_Energy_ev	-16574.78453
PM7_Dipole_Debye	5.4039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.938
PM7_LUMO_Energy_ev	-0.384
PM7_COSMO_Area_square_ang	283.22
PM7_COSMO_Volue_cubic_ang	298.87
PM7_Electron_Affinity_ev	0.384
PM7_Ionization_Energy_ev	8.938
PM7_Energy_Gap_ev	8.554
PM7_Global_Hardness_ev	4.277
PM7_Global_Softness_ev	0.23380874444704233
PM7_Chemical_Potential_ev	-4.661
PM7_Electronigativity_ev	4.661
PM7_Back_Donation_Energy_ev	-1.06925
PM7_Electrophilicity_ev	2.5397382511105917
OPENEYE_Name	(2~{S})-2-(hexanoylamino)-4-sulfanyl-butanoic acid
SMILES	C(=O)(CCCCC)NC(C(=O)O)CCS
Canonical_SMILES	CCCCCC(=O)N[C@H](C(=O)O)CCS
InChI	1/C10H19NO3S/c1-2-3-4-5-9(12)11-8(6-7-15)10(13)14/h8,15H,2-7H2,1H3,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C10H19NO3S/c1-2-3-4-5-9(12)11-8(6-7-15)10(13)14/h8,15H,2-7H2,1H3,(H,11,12)(H,13,14)/t8-/m0/s1
AuxInfo	1/1/N:3,5,7,6,4,8,9,10,1,2,11,12,13,14,15/E:(13,14)/F:3,5,7,6,4,8,9,10,1,2,11,12,14,13,15/rA:34cCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s5s6;;s8;s2s8;s1s10;d1;d2;s2;s9;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s15;/rC:;-.866,2.2321,0;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;.5,2.5981,0;1,3.4641,0;0,1.7321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;1.5,4.3301,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;.067,2.8481,0;.933,2.3481,0;1.433,3.2141,0;.567,3.7141,0;.433,1.4821,0;-1,.866,0;-1.299,3.4821,0;2,4.3301,0;
Duplicates	DB07603
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07603.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07603.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07603.sdf