CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106348_p0_t0 (6674)

Formula C₂₀H₃₀N₆O₅S

MW 466.55

InChIKey LFSPBUWIBYIALD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.14

logP 4.4516

PSA 168.3

MR 128.287

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.07313

PM7_Total_Energy_ev -5625.04471

PM7_Electronic_Energy_ev -49114.84562

PM7_Dipole_Debye 7.71117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.759

PM7_LUMO_Energy_ev -1.027

PM7_COSMO_Area_square_ang 471.87

PM7_COSMO_Volue_cubic_ang 561.91

PM7_Electron_Affinity_ev 1.027

PM7_Ionization_Energy_ev 8.759

PM7_Energy_Gap_ev 7.732

PM7_Global_Hardness_ev 3.866

PM7_Global_Softness_ev 0.2586652871184687

PM7_Chemical_Potential_ev -4.893

PM7_Electronigativity_ev 4.893

PM7_Back_Donation_Energy_ev -0.9665

PM7_Electrophilicity_ev 3.096410889808588

OPENEYE_Name ~{N}1-[2-(dimethylamino)ethyl]-~{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-])NCCN(C)C

Canonical_SMILES CN(CCNc1cc(NCCSCc2ccc(o2)CN(C)C)c(cc1[N](=O)O)[N](=O)O)C

InChI 1/C20H30N6O5S/c1-23(2)9-7-21-17-11-18(20(26(29)30)12-19(17)25(27)28)22-8-10-32-14-16-6-5-15(31-16)13-24(3)4/h5-6,11-12,21-22H,7-10,13-14H2,1-4H3

InChI_3D 1S/C20H32N6O5S/c1-23(2)9-7-21-17-11-18(20(26(29)30)12-19(17)25(27)28)22-8-10-32-14-16-6-5-15(31-16)13-24(3)4/h5-6,11-12,21-22H,7-10,13-14H2,1-4H3,(H,27,28)(H,29,30)

AuxInfo 1/0/N:13,14,11,12,1,2,17,19,18,20,3,4,15,16,9,10,5,6,7,8,21,22,24,23,25,26,27,29,28,30,31,32/E:(1,2)(3,4)(27,28)(29,30)/CRV:25.5,26.5/rA:62nCCCCCCCCCCCCCCCCCCCCNNNNN+N+O-O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d3;s3;d4s5;s4d6;d1;d2;;;;;s9;s10;;s17;;s19;s5s17;s6s19;s11s12s15;s13s14s18;s7;s8;s25;s26;d25;d26;s9s10;s16s20;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:;1.0015,0,0;6.5997,.8377,0;8.5085,1.4519,0;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;3.5323,-1.052,0;4.0604,-2.7016,0;-1.2577,1.2604,0;2.2648,1.2595,0;6.1773,-1.1146,0;5.2249,-1.4195,0;5.1193,2.1825,0;4.1678,1.8749,0;7.1297,-.8097,0;6.0707,2.4902,0;-2.2089,1.5691,0;4.2725,-1.7244,0;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;3.8685,-.6819,0;3.1961,-1.4221,0;3.1622,-.7158,0;3.5718,-2.5955,0;4.549,-2.8077,0;3.9543,-3.1902,0;-1.412,.7848,0;-1.1034,1.736,0;2.4186,.7837,0;2.1109,1.7352,0;6.3298,-1.5908,0;6.0249,-.6384,0;5.0725,-.9433,0;5.3774,-1.8957,0;5.2731,1.7068,0;4.9654,2.6583,0;4.0139,2.3506,0;4.3216,1.3991,0;7.4998,-1.1459,0;6.1754,2.9791,0;

Duplicates CHEMBL106348_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106348_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106348_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106348_p0_t0.sdf

Formula	C₂₀H₃₀N₆O₅S
MW	466.55
InChIKey	LFSPBUWIBYIALD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.14
logP	4.4516
PSA	168.3
MR	128.287
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.07313
PM7_Total_Energy_ev	-5625.04471
PM7_Electronic_Energy_ev	-49114.84562
PM7_Dipole_Debye	7.71117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.759
PM7_LUMO_Energy_ev	-1.027
PM7_COSMO_Area_square_ang	471.87
PM7_COSMO_Volue_cubic_ang	561.91
PM7_Electron_Affinity_ev	1.027
PM7_Ionization_Energy_ev	8.759
PM7_Energy_Gap_ev	7.732
PM7_Global_Hardness_ev	3.866
PM7_Global_Softness_ev	0.2586652871184687
PM7_Chemical_Potential_ev	-4.893
PM7_Electronigativity_ev	4.893
PM7_Back_Donation_Energy_ev	-0.9665
PM7_Electrophilicity_ev	3.096410889808588
OPENEYE_Name	~{N}1-[2-(dimethylamino)ethyl]-~{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-])NCCN(C)C
Canonical_SMILES	CN(CCNc1cc(NCCSCc2ccc(o2)CN(C)C)c(cc1[N](=O)O)[N](=O)O)C
InChI	1/C20H30N6O5S/c1-23(2)9-7-21-17-11-18(20(26(29)30)12-19(17)25(27)28)22-8-10-32-14-16-6-5-15(31-16)13-24(3)4/h5-6,11-12,21-22H,7-10,13-14H2,1-4H3
InChI_3D	1S/C20H32N6O5S/c1-23(2)9-7-21-17-11-18(20(26(29)30)12-19(17)25(27)28)22-8-10-32-14-16-6-5-15(31-16)13-24(3)4/h5-6,11-12,21-22H,7-10,13-14H2,1-4H3,(H,27,28)(H,29,30)
AuxInfo	1/0/N:13,14,11,12,1,2,17,19,18,20,3,4,15,16,9,10,5,6,7,8,21,22,24,23,25,26,27,29,28,30,31,32/E:(1,2)(3,4)(27,28)(29,30)/CRV:25.5,26.5/rA:62nCCCCCCCCCCCCCCCCCCCCNNNNN+N+O-O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d3;s3;d4s5;s4d6;d1;d2;;;;;s9;s10;;s17;;s19;s5s17;s6s19;s11s12s15;s13s14s18;s7;s8;s25;s26;d25;d26;s9s10;s16s20;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:;1.0015,0,0;6.5997,.8377,0;8.5085,1.4519,0;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;3.5323,-1.052,0;4.0604,-2.7016,0;-1.2577,1.2604,0;2.2648,1.2595,0;6.1773,-1.1146,0;5.2249,-1.4195,0;5.1193,2.1825,0;4.1678,1.8749,0;7.1297,-.8097,0;6.0707,2.4902,0;-2.2089,1.5691,0;4.2725,-1.7244,0;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;3.8685,-.6819,0;3.1961,-1.4221,0;3.1622,-.7158,0;3.5718,-2.5955,0;4.549,-2.8077,0;3.9543,-3.1902,0;-1.412,.7848,0;-1.1034,1.736,0;2.4186,.7837,0;2.1109,1.7352,0;6.3298,-1.5908,0;6.0249,-.6384,0;5.0725,-.9433,0;5.3774,-1.8957,0;5.2731,1.7068,0;4.9654,2.6583,0;4.0139,2.3506,0;4.3216,1.3991,0;7.4998,-1.1459,0;6.1754,2.9791,0;
Duplicates	CHEMBL106348_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106348_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106348_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106348_p0_t0.sdf