CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106418_p0_t1 (6761)

Formula C₂₁H₃₂N₅O₅S

MW 466.57

InChIKey HBZHFOIRLAOODA-SEWXZKCONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 4.97

logP 4.8803

PSA 158.58

MR 134.617

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.67549

PM7_Total_Energy_ev -5583.2941

PM7_Electronic_Energy_ev -49369.19343

PM7_Dipole_Debye 22.21949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.104

PM7_LUMO_Energy_ev -3.914

PM7_COSMO_Area_square_ang 486.79

PM7_COSMO_Volue_cubic_ang 565.07

PM7_Electron_Affinity_ev 3.914

PM7_Ionization_Energy_ev 11.104

PM7_Energy_Gap_ev 7.19

PM7_Global_Hardness_ev 3.595

PM7_Global_Softness_ev 0.27816411682892905

PM7_Chemical_Potential_ev -7.509

PM7_Electronigativity_ev 7.509

PM7_Back_Donation_Energy_ev -0.89875

PM7_Electrophilicity_ev 7.842153129346315

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

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

Canonical_SMILES CCCCCNc1cc(NCCSCc2ccc(o2)C[NH+](C)C)c(cc1N(=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/p+1/fC21H32N5O5S/h24H/q+1

InChI_3D 1S/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/p+1

AuxInfo 1/1/N:11,12,13,16,17,18,1,2,19,20,21,3,4,14,15,9,10,5,6,7,8,22,23,26,24,25,27,28,29,30,31,32/E:(2,3)(27,28)(29,30)/F:m/E:m/CRV:25.5,26.5/rA:64nCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d3;s3;d4s5;s4d6;d1;d2;;;;s9;s10;s11;s16;s17;s18;;s20;s5s19;s6s20;s7;s8;s12s13s14;d24;d24;d25;d25;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;s26;/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;-2.5175,.6179,0;-3.1601,1.8777,0;-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;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;2.5202,-2.8103,0;2.2153,-1.8579,0;1.8916,-2.4865,0;-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;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;-2.0546,2.0446,0;

Duplicates CHEMBL106418_p0_t1;CHEMBL106418_p7_t0;CHEMBL106418_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106418_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106418_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106418_p0_t1.sdf

Formula	C₂₁H₃₂N₅O₅S
MW	466.57
InChIKey	HBZHFOIRLAOODA-SEWXZKCONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	4.97
logP	4.8803
PSA	158.58
MR	134.617
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.67549
PM7_Total_Energy_ev	-5583.2941
PM7_Electronic_Energy_ev	-49369.19343
PM7_Dipole_Debye	22.21949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.104
PM7_LUMO_Energy_ev	-3.914
PM7_COSMO_Area_square_ang	486.79
PM7_COSMO_Volue_cubic_ang	565.07
PM7_Electron_Affinity_ev	3.914
PM7_Ionization_Energy_ev	11.104
PM7_Energy_Gap_ev	7.19
PM7_Global_Hardness_ev	3.595
PM7_Global_Softness_ev	0.27816411682892905
PM7_Chemical_Potential_ev	-7.509
PM7_Electronigativity_ev	7.509
PM7_Back_Donation_Energy_ev	-0.89875
PM7_Electrophilicity_ev	7.842153129346315
OPENEYE_Name	[5-[2-[2,4-dinitro-5-(pentylamino)anilino]ethylsulfanylmethyl]-2-furyl]methyl-dimethyl-ammonium
SMILES	c1cc(oc1C[NH+](C)C)CSCCNc2cc(c(cc2N(=O)=O)N(=O)=O)NCCCCC
Canonical_SMILES	CCCCCNc1cc(NCCSCc2ccc(o2)C[NH+](C)C)c(cc1N(=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/p+1/fC21H32N5O5S/h24H/q+1
InChI_3D	1S/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/p+1
AuxInfo	1/1/N:11,12,13,16,17,18,1,2,19,20,21,3,4,14,15,9,10,5,6,7,8,22,23,26,24,25,27,28,29,30,31,32/E:(2,3)(27,28)(29,30)/F:m/E:m/CRV:25.5,26.5/rA:64nCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d3;s3;d4s5;s4d6;d1;d2;;;;s9;s10;s11;s16;s17;s18;;s20;s5s19;s6s20;s7;s8;s12s13s14;d24;d24;d25;d25;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;s26;/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;-2.5175,.6179,0;-3.1601,1.8777,0;-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;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;2.5202,-2.8103,0;2.2153,-1.8579,0;1.8916,-2.4865,0;-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;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;-2.0546,2.0446,0;
Duplicates	CHEMBL106418_p0_t1;CHEMBL106418_p7_t0;CHEMBL106418_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106418_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106418_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106418_p0_t1.sdf