CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107892_p0_t0 (8447)

Formula C₁₆H₂₁N₅O₅S

MW 395.43

InChIKey HAFSYIUXFNUVMN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.63

logP 4.5685

PSA 179.05

MR 106.069

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.14531

PM7_Total_Energy_ev -4826.36272

PM7_Electronic_Energy_ev -37857.30979

PM7_Dipole_Debye 7.34159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.813

PM7_LUMO_Energy_ev -1.172

PM7_COSMO_Area_square_ang 383.07

PM7_COSMO_Volue_cubic_ang 459.24

PM7_Electron_Affinity_ev 1.172

PM7_Ionization_Energy_ev 8.813

PM7_Energy_Gap_ev 7.641

PM7_Global_Hardness_ev 3.8205

PM7_Global_Softness_ev 0.261745844784714

PM7_Chemical_Potential_ev -4.9925

PM7_Electronigativity_ev 4.9925

PM7_Back_Donation_Energy_ev -0.955125

PM7_Electrophilicity_ev 3.2620149522313833

OPENEYE_Name ~{N}3-[2-[[5-[(dimethylamino)methyl]-2-furyl]methylsulfanyl]ethyl]-4,6-dinitro-benzene-1,3-diamine

SMILES c1cc(oc1CN(C)C)CSCCNc2cc(c(cc2[N+](=O)[O-])[N+](=O)[O-])N

Canonical_SMILES CN(Cc1ccc(o1)CSCCNc1cc(N)c(cc1[N](=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

InChI_3D 1S/C16H23N5O5S/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,(H,22,23)(H,24,25)

AuxInfo 1/0/N:11,12,1,2,15,16,3,4,13,14,9,10,5,6,7,8,17,18,19,20,21,22,24,23,25,26,27/E:(1,2)(22,23)(24,25)/CRV:20.5,21.5/rA:48nCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOSHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d3;s3;d4s5;s4d6;d1;d2;;;s9;s10;;s15;s5;s6s15;s11s12s13;s7;s8;s20;s21;d20;d21;s9s10;s14s16;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/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;-2.9517,.8996,0;-2.4172,2.5471,0;-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;-2.2089,1.5691,0;9.0344,-.2038,0;7.9806,3.1094,0;9.9873,.0997,0;7.2404,3.7817,0;8.8208,-1.1807,0;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;-2.617,.5282,0;-3.2865,1.271,0;-3.3232,.5649,0;-2.9062,2.443,0;-1.9282,2.6513,0;-2.5213,3.0361,0;-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;

Duplicates CHEMBL107892_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107892_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107892_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107892_p0_t0.sdf

Formula	C₁₆H₂₁N₅O₅S
MW	395.43
InChIKey	HAFSYIUXFNUVMN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.63
logP	4.5685
PSA	179.05
MR	106.069
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.14531
PM7_Total_Energy_ev	-4826.36272
PM7_Electronic_Energy_ev	-37857.30979
PM7_Dipole_Debye	7.34159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.813
PM7_LUMO_Energy_ev	-1.172
PM7_COSMO_Area_square_ang	383.07
PM7_COSMO_Volue_cubic_ang	459.24
PM7_Electron_Affinity_ev	1.172
PM7_Ionization_Energy_ev	8.813
PM7_Energy_Gap_ev	7.641
PM7_Global_Hardness_ev	3.8205
PM7_Global_Softness_ev	0.261745844784714
PM7_Chemical_Potential_ev	-4.9925
PM7_Electronigativity_ev	4.9925
PM7_Back_Donation_Energy_ev	-0.955125
PM7_Electrophilicity_ev	3.2620149522313833
OPENEYE_Name	~{N}3-[2-[[5-[(dimethylamino)methyl]-2-furyl]methylsulfanyl]ethyl]-4,6-dinitro-benzene-1,3-diamine
SMILES	c1cc(oc1CN(C)C)CSCCNc2cc(c(cc2[N+](=O)[O-])[N+](=O)[O-])N
Canonical_SMILES	CN(Cc1ccc(o1)CSCCNc1cc(N)c(cc1[N](=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
InChI_3D	1S/C16H23N5O5S/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,(H,22,23)(H,24,25)
AuxInfo	1/0/N:11,12,1,2,15,16,3,4,13,14,9,10,5,6,7,8,17,18,19,20,21,22,24,23,25,26,27/E:(1,2)(22,23)(24,25)/CRV:20.5,21.5/rA:48nCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOSHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d3;s3;d4s5;s4d6;d1;d2;;;s9;s10;;s15;s5;s6s15;s11s12s13;s7;s8;s20;s21;d20;d21;s9s10;s14s16;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/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;-2.9517,.8996,0;-2.4172,2.5471,0;-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;-2.2089,1.5691,0;9.0344,-.2038,0;7.9806,3.1094,0;9.9873,.0997,0;7.2404,3.7817,0;8.8208,-1.1807,0;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;-2.617,.5282,0;-3.2865,1.271,0;-3.3232,.5649,0;-2.9062,2.443,0;-1.9282,2.6513,0;-2.5213,3.0361,0;-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;
Duplicates	CHEMBL107892_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107892_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107892_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107892_p0_t0.sdf