CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106418_p0_t0 (6760)

Formula C₂₁H₃₁N₅O₅S

MW 465.57

InChIKey HBZHFOIRLAOODA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 6.0802

PSA 165.06

MR 130.198

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.79843

PM7_Total_Energy_ev -5575.90034

PM7_Electronic_Energy_ev -47573.75292

PM7_Dipole_Debye 9.15328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.881

PM7_LUMO_Energy_ev -1.013

PM7_COSMO_Area_square_ang 496.51

PM7_COSMO_Volue_cubic_ang 551.93

PM7_Electron_Affinity_ev 1.013

PM7_Ionization_Energy_ev 8.881

PM7_Energy_Gap_ev 7.868

PM7_Global_Hardness_ev 3.934

PM7_Global_Softness_ev 0.2541942043721403

PM7_Chemical_Potential_ev -4.947

PM7_Electronigativity_ev 4.947

PM7_Back_Donation_Energy_ev -0.9835

PM7_Electrophilicity_ev 3.1104231062531773

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

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

Canonical_SMILES CCCCCNc1cc(NCCSCc2ccc(o2)CN(C)C)c(cc1[N](=O)O)[N](=O)O

InChI 1/C21H31N5O5S/c1-4-5-6-9-22-18-12-19(21(26(29)30)13-20(18)25(27)28)23-10-11-32-15-17-8-7-16(31-17)14-24(2)3/h7-8,12-13,22-23H,4-6,9-11,14-15H2,1-3H3

InChI_3D 1S/C21H33N5O5S/c1-4-5-6-9-22-18-12-19(21(26(29)30)13-20(18)25(27)28)23-10-11-32-15-17-8-7-16(31-17)14-24(2)3/h7-8,12-13,22-23H,4-6,9-11,14-15H2,1-3H3,(H,27,28)(H,29,30)

AuxInfo 1/0/N:11,12,13,16,17,18,1,2,19,20,21,3,4,14,15,9,10,5,6,7,8,22,23,24,25,26,27,29,28,30,31,32/E:(2,3)(27,28)(29,30)/CRV:25.5,26.5/rA:63nCCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d3;s3;d4s5;s4d6;d1;d2;;;;s9;s10;s11;s16;s17;s18;;s20;s5s19;s6s20;s12s13s14;s7;s8;s25;s26;d25;d26;s9s10;s15s21;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/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;2.3677,-2.3341,0;-2.9517,.8996,0;-2.4172,2.5471,0;-1.2577,1.2604,0;2.2648,1.2595,0;3.3201,-2.0292,0;4.2725,-1.7244,0;5.2249,-1.4195,0;6.1773,-1.1146,0;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;2.5202,-2.8103,0;2.2153,-1.8579,0;1.8916,-2.4865,0;-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;3.1677,-1.553,0;3.4726,-2.5054,0;4.1201,-1.2482,0;4.425,-2.2006,0;5.0725,-.9433,0;5.3774,-1.8957,0;6.0249,-.6384,0;6.3298,-1.5908,0;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;6.1754,2.9791,0;

Duplicates CHEMBL106418_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106418_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106418_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106418_p0_t0.sdf

Formula	C₂₁H₃₁N₅O₅S
MW	465.57
InChIKey	HBZHFOIRLAOODA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	6.0802
PSA	165.06
MR	130.198
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.79843
PM7_Total_Energy_ev	-5575.90034
PM7_Electronic_Energy_ev	-47573.75292
PM7_Dipole_Debye	9.15328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.881
PM7_LUMO_Energy_ev	-1.013
PM7_COSMO_Area_square_ang	496.51
PM7_COSMO_Volue_cubic_ang	551.93
PM7_Electron_Affinity_ev	1.013
PM7_Ionization_Energy_ev	8.881
PM7_Energy_Gap_ev	7.868
PM7_Global_Hardness_ev	3.934
PM7_Global_Softness_ev	0.2541942043721403
PM7_Chemical_Potential_ev	-4.947
PM7_Electronigativity_ev	4.947
PM7_Back_Donation_Energy_ev	-0.9835
PM7_Electrophilicity_ev	3.1104231062531773
OPENEYE_Name	~{N}3-[2-[[5-[(dimethylamino)methyl]-2-furyl]methylsulfanyl]ethyl]-4,6-dinitro-~{N}1-pentyl-benzene-1,3-diamine
SMILES	c1cc(oc1CN(C)C)CSCCNc2cc(c(cc2[N+](=O)[O-])[N+](=O)[O-])NCCCCC
Canonical_SMILES	CCCCCNc1cc(NCCSCc2ccc(o2)CN(C)C)c(cc1[N](=O)O)[N](=O)O
InChI	1/C21H31N5O5S/c1-4-5-6-9-22-18-12-19(21(26(29)30)13-20(18)25(27)28)23-10-11-32-15-17-8-7-16(31-17)14-24(2)3/h7-8,12-13,22-23H,4-6,9-11,14-15H2,1-3H3
InChI_3D	1S/C21H33N5O5S/c1-4-5-6-9-22-18-12-19(21(26(29)30)13-20(18)25(27)28)23-10-11-32-15-17-8-7-16(31-17)14-24(2)3/h7-8,12-13,22-23H,4-6,9-11,14-15H2,1-3H3,(H,27,28)(H,29,30)
AuxInfo	1/0/N:11,12,13,16,17,18,1,2,19,20,21,3,4,14,15,9,10,5,6,7,8,22,23,24,25,26,27,29,28,30,31,32/E:(2,3)(27,28)(29,30)/CRV:25.5,26.5/rA:63nCCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d3;s3;d4s5;s4d6;d1;d2;;;;s9;s10;s11;s16;s17;s18;;s20;s5s19;s6s20;s12s13s14;s7;s8;s25;s26;d25;d26;s9s10;s15s21;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/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;2.3677,-2.3341,0;-2.9517,.8996,0;-2.4172,2.5471,0;-1.2577,1.2604,0;2.2648,1.2595,0;3.3201,-2.0292,0;4.2725,-1.7244,0;5.2249,-1.4195,0;6.1773,-1.1146,0;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;2.5202,-2.8103,0;2.2153,-1.8579,0;1.8916,-2.4865,0;-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;3.1677,-1.553,0;3.4726,-2.5054,0;4.1201,-1.2482,0;4.425,-2.2006,0;5.0725,-.9433,0;5.3774,-1.8957,0;6.0249,-.6384,0;6.3298,-1.5908,0;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;6.1754,2.9791,0;
Duplicates	CHEMBL106418_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106418_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106418_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106418_p0_t0.sdf