CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03353_p7 (3638)

Formula C₁₀H₁₇N₃O₂S

MW 243.32

InChIKey WWVANQJRLPIHNS-JZMXOKCUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.53

logP 1.0808

PSA 124.5

MR 72.7166

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.54596

PM7_Total_Energy_ev -2783.88007

PM7_Electronic_Energy_ev -19295.53943

PM7_Dipole_Debye 7.81368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.074

PM7_LUMO_Energy_ev -0.559

PM7_COSMO_Area_square_ang 236.5

PM7_COSMO_Volue_cubic_ang 275.9

PM7_Electron_Affinity_ev 0.559

PM7_Ionization_Energy_ev 9.074

PM7_Energy_Gap_ev 8.515

PM7_Global_Hardness_ev 4.2575

PM7_Global_Softness_ev 0.2348796241926013

PM7_Chemical_Potential_ev -4.8165

PM7_Electronigativity_ev 4.8165

PM7_Back_Donation_Energy_ev -1.064375

PM7_Electrophilicity_ev 2.724447709923664

OPENEYE_Name 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-amino-3~{a},4,6,6~{a}-tetrahydro-1~{H}-thieno[3,4-d]imidazol-3-ium-4-yl]pentanoate

SMILES C1(=[NH+]C2C(N1)CSC2CCCCC(=O)[O-])N

Canonical_SMILES NC1=[NH][C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)O

InChI 1/C10H17N3O2S/c11-10-12-6-5-16-7(9(6)13-10)3-1-2-4-8(14)15/h6-7,9H,1-5H2,(H,14,15)(H3,11,12,13)/f/h12-13H,11H2

InChI_3D 1S/C10H18N3O2S/c11-10-12-6-5-16-7(9(6)13-10)3-1-2-4-8(14)15/h6-7,9,12-13H,1-5,11H2,(H,14,15)/t6-,7-,9-/m0/s1

AuxInfo 1/1/N:10,9,8,7,3,5,6,2,4,1,13,12,11,14,15,16/E:(14,15)/F:m/E:m/rA:33cCCCCCCCCCCN+NNOO-SHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s2;s6;s7;s8s9;d1s4;s1s5;s1;d2;s2;s3s6;s3;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s11;/rC:;.1697,6.0609,0;2.4913,-.8227,0;1.5413,.4928,0;1.5367,-.5072,0;2.4996,.8041,0;.5749,5.1467,0;1.7905,2.404,0;.9801,4.2324,0;1.3853,3.3182,0;.5916,.8063,0;.5842,-.8118,0;-1,.0046,0;.7588,6.8689,0;-.8247,6.1671,0;3.0866,-.0122,0;2.923,-1.0749,0;2.2856,-1.2784,0;1.1354,.2008,0;1.5343,-1.0072,0;2.9334,1.0527,0;1.032,5.3493,0;.1178,4.9441,0;1.3334,2.2014,0;2.2476,2.6066,0;1.4372,4.435,0;.523,4.0298,0;.9282,3.1156,0;1.8424,3.5208,0;.4275,-1.2866,0;-1.252,-.4272,0;-1.248,.4388,0;.4393,1.2825,0;

Duplicates DB03353_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03353_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03353_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03353_p7.sdf

Formula	C₁₀H₁₇N₃O₂S
MW	243.32
InChIKey	WWVANQJRLPIHNS-JZMXOKCUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.53
logP	1.0808
PSA	124.5
MR	72.7166
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.54596
PM7_Total_Energy_ev	-2783.88007
PM7_Electronic_Energy_ev	-19295.53943
PM7_Dipole_Debye	7.81368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.074
PM7_LUMO_Energy_ev	-0.559
PM7_COSMO_Area_square_ang	236.5
PM7_COSMO_Volue_cubic_ang	275.9
PM7_Electron_Affinity_ev	0.559
PM7_Ionization_Energy_ev	9.074
PM7_Energy_Gap_ev	8.515
PM7_Global_Hardness_ev	4.2575
PM7_Global_Softness_ev	0.2348796241926013
PM7_Chemical_Potential_ev	-4.8165
PM7_Electronigativity_ev	4.8165
PM7_Back_Donation_Energy_ev	-1.064375
PM7_Electrophilicity_ev	2.724447709923664
OPENEYE_Name	5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-amino-3~{a},4,6,6~{a}-tetrahydro-1~{H}-thieno[3,4-d]imidazol-3-ium-4-yl]pentanoate
SMILES	C1(=[NH+]C2C(N1)CSC2CCCCC(=O)[O-])N
Canonical_SMILES	NC1=[NH][C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)O
InChI	1/C10H17N3O2S/c11-10-12-6-5-16-7(9(6)13-10)3-1-2-4-8(14)15/h6-7,9H,1-5H2,(H,14,15)(H3,11,12,13)/f/h12-13H,11H2
InChI_3D	1S/C10H18N3O2S/c11-10-12-6-5-16-7(9(6)13-10)3-1-2-4-8(14)15/h6-7,9,12-13H,1-5,11H2,(H,14,15)/t6-,7-,9-/m0/s1
AuxInfo	1/1/N:10,9,8,7,3,5,6,2,4,1,13,12,11,14,15,16/E:(14,15)/F:m/E:m/rA:33cCCCCCCCCCCN+NNOO-SHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s2;s6;s7;s8s9;d1s4;s1s5;s1;d2;s2;s3s6;s3;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s11;/rC:;.1697,6.0609,0;2.4913,-.8227,0;1.5413,.4928,0;1.5367,-.5072,0;2.4996,.8041,0;.5749,5.1467,0;1.7905,2.404,0;.9801,4.2324,0;1.3853,3.3182,0;.5916,.8063,0;.5842,-.8118,0;-1,.0046,0;.7588,6.8689,0;-.8247,6.1671,0;3.0866,-.0122,0;2.923,-1.0749,0;2.2856,-1.2784,0;1.1354,.2008,0;1.5343,-1.0072,0;2.9334,1.0527,0;1.032,5.3493,0;.1178,4.9441,0;1.3334,2.2014,0;2.2476,2.6066,0;1.4372,4.435,0;.523,4.0298,0;.9282,3.1156,0;1.8424,3.5208,0;.4275,-1.2866,0;-1.252,-.4272,0;-1.248,.4388,0;.4393,1.2825,0;
Duplicates	DB03353_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03353_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03353_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03353_p7.sdf