CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08624_s0_p7 (8241)

Formula C₁₃H₁₉N₅OS

MW 293.39

InChIKey MAJHCCQPIDXPAN-VPALOSFINA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.48

logP 1.7579

PSA 149.91

MR 83.0701

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 366.98958

PM7_Total_Energy_ev -3240.76841

PM7_Electronic_Energy_ev -23033.33957

PM7_Dipole_Debye 19.27657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.806

PM7_LUMO_Energy_ev -7.07

PM7_COSMO_Area_square_ang 320.04

PM7_COSMO_Volue_cubic_ang 352.88

PM7_Electron_Affinity_ev 7.07

PM7_Ionization_Energy_ev 13.806

PM7_Energy_Gap_ev 6.736

PM7_Global_Hardness_ev 3.368

PM7_Global_Softness_ev 0.29691211401425177

PM7_Chemical_Potential_ev -10.438

PM7_Electronigativity_ev 10.438

PM7_Back_Donation_Energy_ev -0.842

PM7_Electrophilicity_ev 16.174561163895486

OPENEYE_Name [amino-[[(4~{S})-4-azaniumyl-5-(1,3-benzothiazol-2-yl)-5-oxo-pentyl]amino]methylene]ammonium

SMILES c1ccc2c(c1)nc(s2)C(=O)C(CCCNC(=[NH2+])N)[NH3+]

Canonical_SMILES NC(=[NH2])NCCC[C@@H](C(=O)c1nc2c(s1)cccc2)[NH3+]

InChI 1/C13H17N5OS/c14-8(4-3-7-17-13(15)16)11(19)12-18-9-5-1-2-6-10(9)20-12/h1-2,5-6,8H,3-4,7,14H2,(H4,15,16,17)/p+2/fC13H19N5OS/h14,17H,15-16H2/q+2

InChI_3D 1S/C13H18N5OS/c14-8(4-3-7-17-13(15)16)11(19)12-18-9-5-1-2-6-10(9)20-12/h1-2,5-6,8,17H,3-4,7,14-16H2/p+1/t8-/m0/s1

AuxInfo 1/1/N:1,2,10,11,3,4,12,13,5,6,8,7,9,17,15,16,18,14,19,20/E:(15,16)/F:m/E:m/rA:39cCCCCCCCCCCCCCNN+NN+NOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;s10;s10;s8s11;s5d7;d9;s9;s13;s9s12;d8;s6s7;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s15;s16;s16;s17;s17;s18;s15;s17;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;8.25,-1.6314,0;6.5179,.3685,0;5.6518,.8685,0;7.3839,-.1314,0;4.7857,1.3684,0;2.6938,-.3125,0;7.384,-2.1314,0;9.1161,-2.1313,0;3.9197,1.8684,0;8.25,-.6314,0;4.7858,-.3636,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.2679,-.0645,0;6.7678,.8015,0;5.9018,1.3015,0;5.4018,.4354,0;7.1339,-.5645,0;7.6339,.3016,0;5.0357,1.8014,0;7.3841,-2.6314,0;9.1161,-2.6313,0;9.5491,-1.8813,0;4.1697,2.3014,0;3.6697,1.4353,0;8.683,-.3814,0;6.951,-1.8815,0;3.4867,2.1183,0;

Duplicates DB08624_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08624_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08624_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08624_s0_p7.sdf

Formula	C₁₃H₁₉N₅OS
MW	293.39
InChIKey	MAJHCCQPIDXPAN-VPALOSFINA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.48
logP	1.7579
PSA	149.91
MR	83.0701
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	366.98958
PM7_Total_Energy_ev	-3240.76841
PM7_Electronic_Energy_ev	-23033.33957
PM7_Dipole_Debye	19.27657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.806
PM7_LUMO_Energy_ev	-7.07
PM7_COSMO_Area_square_ang	320.04
PM7_COSMO_Volue_cubic_ang	352.88
PM7_Electron_Affinity_ev	7.07
PM7_Ionization_Energy_ev	13.806
PM7_Energy_Gap_ev	6.736
PM7_Global_Hardness_ev	3.368
PM7_Global_Softness_ev	0.29691211401425177
PM7_Chemical_Potential_ev	-10.438
PM7_Electronigativity_ev	10.438
PM7_Back_Donation_Energy_ev	-0.842
PM7_Electrophilicity_ev	16.174561163895486
OPENEYE_Name	[amino-[[(4~{S})-4-azaniumyl-5-(1,3-benzothiazol-2-yl)-5-oxo-pentyl]amino]methylene]ammonium
SMILES	c1ccc2c(c1)nc(s2)C(=O)C(CCCNC(=[NH2+])N)[NH3+]
Canonical_SMILES	NC(=[NH2])NCCC[C@@H](C(=O)c1nc2c(s1)cccc2)[NH3+]
InChI	1/C13H17N5OS/c14-8(4-3-7-17-13(15)16)11(19)12-18-9-5-1-2-6-10(9)20-12/h1-2,5-6,8H,3-4,7,14H2,(H4,15,16,17)/p+2/fC13H19N5OS/h14,17H,15-16H2/q+2
InChI_3D	1S/C13H18N5OS/c14-8(4-3-7-17-13(15)16)11(19)12-18-9-5-1-2-6-10(9)20-12/h1-2,5-6,8,17H,3-4,7,14-16H2/p+1/t8-/m0/s1
AuxInfo	1/1/N:1,2,10,11,3,4,12,13,5,6,8,7,9,17,15,16,18,14,19,20/E:(15,16)/F:m/E:m/rA:39cCCCCCCCCCCCCCNN+NN+NOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;s10;s10;s8s11;s5d7;d9;s9;s13;s9s12;d8;s6s7;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s15;s16;s16;s17;s17;s18;s15;s17;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;8.25,-1.6314,0;6.5179,.3685,0;5.6518,.8685,0;7.3839,-.1314,0;4.7857,1.3684,0;2.6938,-.3125,0;7.384,-2.1314,0;9.1161,-2.1313,0;3.9197,1.8684,0;8.25,-.6314,0;4.7858,-.3636,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.2679,-.0645,0;6.7678,.8015,0;5.9018,1.3015,0;5.4018,.4354,0;7.1339,-.5645,0;7.6339,.3016,0;5.0357,1.8014,0;7.3841,-2.6314,0;9.1161,-2.6313,0;9.5491,-1.8813,0;4.1697,2.3014,0;3.6697,1.4353,0;8.683,-.3814,0;6.951,-1.8815,0;3.4867,2.1183,0;
Duplicates	DB08624_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08624_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08624_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08624_s0_p7.sdf