CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100474_p0 (491)

Formula C₁₇H₃₇N₇O₂S

MW 403.59

InChIKey VPOBCEOCQCNLBJ-CNZJLSFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 63

Rotat_Bonds 20

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 9

HB_Donor 6

HB_Acceptor 2

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -0.75

logP 3.3714

PSA 185.95

MR 112.425

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.36868

PM7_Total_Energy_ev -4659.5483

PM7_Electronic_Energy_ev -41542.30073

PM7_Dipole_Debye 8.14908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.58

PM7_LUMO_Energy_ev -0.911

PM7_COSMO_Area_square_ang 422.18

PM7_COSMO_Volue_cubic_ang 540.74

PM7_Electron_Affinity_ev 0.911

PM7_Ionization_Energy_ev 8.58

PM7_Energy_Gap_ev 7.669

PM7_Global_Hardness_ev 3.8345

PM7_Global_Softness_ev 0.26079019428869477

PM7_Chemical_Potential_ev -4.7455

PM7_Electronigativity_ev 4.7455

PM7_Back_Donation_Energy_ev -0.958625

PM7_Electrophilicity_ev 2.936467629417134

OPENEYE_Name ~{S}-[2-(6-guanidinohexylamino)-2-oxo-ethyl] ~{N}-[4-(3-aminopropylamino)butyl]carbamothioate

SMILES C(=O)(CSC(=O)NCCCCNCCCN)NCCCCCCN=C(N)N

Canonical_SMILES NCCCNCCCCNC(=O)SCC(=O)NCCCCCCN=C(N)N

InChI 1/C17H37N7O2S/c18-8-7-10-21-9-5-6-13-24-17(26)27-14-15(25)22-11-3-1-2-4-12-23-16(19)20/h21H,1-14,18H2,(H,22,25)(H,24,26)(H4,19,20,23)/f/h22,24H,19-20H2

InChI_3D 1S/C17H37N7O2S/c18-8-7-10-21-9-5-6-13-24-17(26)27-14-15(25)22-11-3-1-2-4-12-23-16(19)20/h21H,1-14,18H2,(H,22,25)(H,24,26)(H4,19,20,23)

AuxInfo 1/1/N:6,5,8,7,10,9,11,16,15,17,13,12,14,4,1,2,3,21,19,20,24,22,18,23,25,26,27/E:(19,20)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s6;;s9;;s7;s8;s9;s10;s11;s11;d2s12;s2;s2;s16;s1s13;s3s14;s15s17;d1;d3;s3s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:;-8,0,0;-.5,-2.5981,0;-.5,-.866,0;-4.5,.866,0;-3.5,.866,0;-5.5,.866,0;-2.5,.866,0;0,-5.1962,0;.5,-6.0622,0;3.5,-7.7942,0;-6.5,.866,0;-1.5,.866,0;-.5,-4.3301,0;1,-6.9282,0;4.5,-7.7942,0;2.5,-7.7942,0;-7.5,.866,0;-9,0,0;-7.5,-.866,0;5.5,-7.7942,0;-.5,.866,0;-1,-3.4641,0;1.5,-7.7942,0;1,0,0;.5,-2.5981,0;-1,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-4.5,1.366,0;-4.5,.366,0;-3.5,.366,0;-3.5,1.366,0;-5.5,1.366,0;-5.5,.366,0;-2.5,.366,0;-2.5,1.366,0;-.433,-5.4462,0;.433,-4.9462,0;.933,-5.8122,0;.067,-6.3122,0;3.5,-8.2942,0;3.5,-7.2942,0;-6.5,1.366,0;-6.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-.933,-4.5801,0;-.067,-4.0801,0;1.433,-6.6782,0;.567,-7.1782,0;4.5,-7.2942,0;4.5,-8.2942,0;2.5,-8.2942,0;2.5,-7.2942,0;-9.25,.433,0;-9.25,-.433,0;-7.75,-1.299,0;-7,-.866,0;5.75,-7.3612,0;5.75,-8.2272,0;-.25,1.299,0;-1.5,-3.4641,0;1.25,-8.2272,0;

Duplicates CHEMBL100474_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100474_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100474_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100474_p0.sdf

Formula	C₁₇H₃₇N₇O₂S
MW	403.59
InChIKey	VPOBCEOCQCNLBJ-CNZJLSFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	63
Rotat_Bonds	20
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	9
HB_Donor	6
HB_Acceptor	2
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-0.75
logP	3.3714
PSA	185.95
MR	112.425
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.36868
PM7_Total_Energy_ev	-4659.5483
PM7_Electronic_Energy_ev	-41542.30073
PM7_Dipole_Debye	8.14908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.58
PM7_LUMO_Energy_ev	-0.911
PM7_COSMO_Area_square_ang	422.18
PM7_COSMO_Volue_cubic_ang	540.74
PM7_Electron_Affinity_ev	0.911
PM7_Ionization_Energy_ev	8.58
PM7_Energy_Gap_ev	7.669
PM7_Global_Hardness_ev	3.8345
PM7_Global_Softness_ev	0.26079019428869477
PM7_Chemical_Potential_ev	-4.7455
PM7_Electronigativity_ev	4.7455
PM7_Back_Donation_Energy_ev	-0.958625
PM7_Electrophilicity_ev	2.936467629417134
OPENEYE_Name	~{S}-[2-(6-guanidinohexylamino)-2-oxo-ethyl] ~{N}-[4-(3-aminopropylamino)butyl]carbamothioate
SMILES	C(=O)(CSC(=O)NCCCCNCCCN)NCCCCCCN=C(N)N
Canonical_SMILES	NCCCNCCCCNC(=O)SCC(=O)NCCCCCCN=C(N)N
InChI	1/C17H37N7O2S/c18-8-7-10-21-9-5-6-13-24-17(26)27-14-15(25)22-11-3-1-2-4-12-23-16(19)20/h21H,1-14,18H2,(H,22,25)(H,24,26)(H4,19,20,23)/f/h22,24H,19-20H2
InChI_3D	1S/C17H37N7O2S/c18-8-7-10-21-9-5-6-13-24-17(26)27-14-15(25)22-11-3-1-2-4-12-23-16(19)20/h21H,1-14,18H2,(H,22,25)(H,24,26)(H4,19,20,23)
AuxInfo	1/1/N:6,5,8,7,10,9,11,16,15,17,13,12,14,4,1,2,3,21,19,20,24,22,18,23,25,26,27/E:(19,20)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s6;;s9;;s7;s8;s9;s10;s11;s11;d2s12;s2;s2;s16;s1s13;s3s14;s15s17;d1;d3;s3s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:;-8,0,0;-.5,-2.5981,0;-.5,-.866,0;-4.5,.866,0;-3.5,.866,0;-5.5,.866,0;-2.5,.866,0;0,-5.1962,0;.5,-6.0622,0;3.5,-7.7942,0;-6.5,.866,0;-1.5,.866,0;-.5,-4.3301,0;1,-6.9282,0;4.5,-7.7942,0;2.5,-7.7942,0;-7.5,.866,0;-9,0,0;-7.5,-.866,0;5.5,-7.7942,0;-.5,.866,0;-1,-3.4641,0;1.5,-7.7942,0;1,0,0;.5,-2.5981,0;-1,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-4.5,1.366,0;-4.5,.366,0;-3.5,.366,0;-3.5,1.366,0;-5.5,1.366,0;-5.5,.366,0;-2.5,.366,0;-2.5,1.366,0;-.433,-5.4462,0;.433,-4.9462,0;.933,-5.8122,0;.067,-6.3122,0;3.5,-8.2942,0;3.5,-7.2942,0;-6.5,1.366,0;-6.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-.933,-4.5801,0;-.067,-4.0801,0;1.433,-6.6782,0;.567,-7.1782,0;4.5,-7.2942,0;4.5,-8.2942,0;2.5,-8.2942,0;2.5,-7.2942,0;-9.25,.433,0;-9.25,-.433,0;-7.75,-1.299,0;-7,-.866,0;5.75,-7.3612,0;5.75,-8.2272,0;-.25,1.299,0;-1.5,-3.4641,0;1.25,-8.2272,0;
Duplicates	CHEMBL100474_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100474_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100474_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100474_p0.sdf