CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107892_p0_t1 (8448)

Formula C₁₆H₂₂N₅O₅S

MW 396.44

InChIKey HAFSYIUXFNUVMN-WMMDQTHYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 3.3686

PSA 172.57

MR 110.488

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.69449

PM7_Total_Energy_ev -4833.94953

PM7_Electronic_Energy_ev -39843.73425

PM7_Dipole_Debye 12.47306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.62

PM7_LUMO_Energy_ev -3.736

PM7_COSMO_Area_square_ang 367.2

PM7_COSMO_Volue_cubic_ang 457.47

PM7_Electron_Affinity_ev 3.736

PM7_Ionization_Energy_ev 11.62

PM7_Energy_Gap_ev 7.884

PM7_Global_Hardness_ev 3.942

PM7_Global_Softness_ev 0.2536783358701167

PM7_Chemical_Potential_ev -7.678

PM7_Electronigativity_ev 7.678

PM7_Back_Donation_Energy_ev -0.9855

PM7_Electrophilicity_ev 7.477382546930492

OPENEYE_Name [5-[2-(5-amino-2,4-dinitro-anilino)ethylsulfanylmethyl]-2-furyl]methyl-dimethyl-ammonium

SMILES c1cc(oc1C[NH+](C)C)CSCCNc2cc(c(cc2N(=O)=O)N(=O)=O)N

Canonical_SMILES C[NH+](Cc1ccc(o1)CSCCNc1cc(N)c(cc1N(=O)=O)N(=O)=O)C

InChI 1/C16H21N5O5S/c1-19(2)9-11-3-4-12(26-11)10-27-6-5-18-14-7-13(17)15(20(22)23)8-16(14)21(24)25/h3-4,7-8,18H,5-6,9-10,17H2,1-2H3/p+1/fC16H22N5O5S/h19H/q+1

InChI_3D 1S/C16H21N5O5S/c1-19(2)9-11-3-4-12(26-11)10-27-6-5-18-14-7-13(17)15(20(22)23)8-16(14)21(24)25/h3-4,7-8,18H,5-6,9-10,17H2,1-2H3/p+1

AuxInfo 1/1/N:11,12,1,2,15,16,3,4,13,14,9,10,5,6,7,8,17,18,21,19,20,22,23,24,25,26,27/E:(1,2)(22,23)(24,25)/F:m/E:m/CRV:20.5,21.5/rA:49nCCCCCCCCCCCCCCCCNNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d3;s3;d4s5;s4d6;d1;d2;;;s9;s10;;s15;s5;s6s15;s7;s8;s11s12s13;d19;d19;d20;d20;s9s10;s14s16;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;/rC:;1.0015,0,0;6.5997,.8377,0;8.5084,1.4519,0;7.3419,.1675,0;6.8129,1.82,0;8.2952,.4696,0;7.7684,2.1321,0;-.3065,.9518,0;1.3133,.9518,0;-2.5175,.6179,0;-3.1601,1.8777,0;-1.2577,1.2604,0;2.2648,1.2595,0;5.1193,2.1825,0;4.1678,1.8749,0;7.1297,-.8097,0;6.0707,2.4902,0;9.0344,-.2038,0;7.9806,3.1094,0;-2.2089,1.5691,0;9.9873,.0997,0;8.8208,-1.1807,0;7.2404,3.7817,0;8.933,3.4142,0;.5008,1.5426,0;3.2163,1.5672,0;-.2944,-.4041,0;1.2949,-.4049,0;6.1237,.6846,0;8.9851,1.603,0;-2.0419,.4636,0;-2.9931,.7722,0;-2.6718,.1423,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-3.6356,2.032,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;4.9654,2.6583,0;5.2731,1.7068,0;4.3216,1.3991,0;4.0139,2.3506,0;7.4998,-1.1459,0;6.6535,-.9622,0;6.1754,2.9791,0;-2.0546,2.0446,0;

Duplicates CHEMBL107892_p0_t1;CHEMBL107892_p7_t0;CHEMBL107892_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107892_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107892_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107892_p0_t1.sdf

Formula	C₁₆H₂₂N₅O₅S
MW	396.44
InChIKey	HAFSYIUXFNUVMN-WMMDQTHYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	3.3686
PSA	172.57
MR	110.488
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.69449
PM7_Total_Energy_ev	-4833.94953
PM7_Electronic_Energy_ev	-39843.73425
PM7_Dipole_Debye	12.47306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.62
PM7_LUMO_Energy_ev	-3.736
PM7_COSMO_Area_square_ang	367.2
PM7_COSMO_Volue_cubic_ang	457.47
PM7_Electron_Affinity_ev	3.736
PM7_Ionization_Energy_ev	11.62
PM7_Energy_Gap_ev	7.884
PM7_Global_Hardness_ev	3.942
PM7_Global_Softness_ev	0.2536783358701167
PM7_Chemical_Potential_ev	-7.678
PM7_Electronigativity_ev	7.678
PM7_Back_Donation_Energy_ev	-0.9855
PM7_Electrophilicity_ev	7.477382546930492
OPENEYE_Name	[5-[2-(5-amino-2,4-dinitro-anilino)ethylsulfanylmethyl]-2-furyl]methyl-dimethyl-ammonium
SMILES	c1cc(oc1C[NH+](C)C)CSCCNc2cc(c(cc2N(=O)=O)N(=O)=O)N
Canonical_SMILES	C[NH+](Cc1ccc(o1)CSCCNc1cc(N)c(cc1N(=O)=O)N(=O)=O)C
InChI	1/C16H21N5O5S/c1-19(2)9-11-3-4-12(26-11)10-27-6-5-18-14-7-13(17)15(20(22)23)8-16(14)21(24)25/h3-4,7-8,18H,5-6,9-10,17H2,1-2H3/p+1/fC16H22N5O5S/h19H/q+1
InChI_3D	1S/C16H21N5O5S/c1-19(2)9-11-3-4-12(26-11)10-27-6-5-18-14-7-13(17)15(20(22)23)8-16(14)21(24)25/h3-4,7-8,18H,5-6,9-10,17H2,1-2H3/p+1
AuxInfo	1/1/N:11,12,1,2,15,16,3,4,13,14,9,10,5,6,7,8,17,18,21,19,20,22,23,24,25,26,27/E:(1,2)(22,23)(24,25)/F:m/E:m/CRV:20.5,21.5/rA:49nCCCCCCCCCCCCCCCCNNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d3;s3;d4s5;s4d6;d1;d2;;;s9;s10;;s15;s5;s6s15;s7;s8;s11s12s13;d19;d19;d20;d20;s9s10;s14s16;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;/rC:;1.0015,0,0;6.5997,.8377,0;8.5084,1.4519,0;7.3419,.1675,0;6.8129,1.82,0;8.2952,.4696,0;7.7684,2.1321,0;-.3065,.9518,0;1.3133,.9518,0;-2.5175,.6179,0;-3.1601,1.8777,0;-1.2577,1.2604,0;2.2648,1.2595,0;5.1193,2.1825,0;4.1678,1.8749,0;7.1297,-.8097,0;6.0707,2.4902,0;9.0344,-.2038,0;7.9806,3.1094,0;-2.2089,1.5691,0;9.9873,.0997,0;8.8208,-1.1807,0;7.2404,3.7817,0;8.933,3.4142,0;.5008,1.5426,0;3.2163,1.5672,0;-.2944,-.4041,0;1.2949,-.4049,0;6.1237,.6846,0;8.9851,1.603,0;-2.0419,.4636,0;-2.9931,.7722,0;-2.6718,.1423,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-3.6356,2.032,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;4.9654,2.6583,0;5.2731,1.7068,0;4.3216,1.3991,0;4.0139,2.3506,0;7.4998,-1.1459,0;6.6535,-.9622,0;6.1754,2.9791,0;-2.0546,2.0446,0;
Duplicates	CHEMBL107892_p0_t1;CHEMBL107892_p7_t0;CHEMBL107892_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107892_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107892_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107892_p0_t1.sdf