CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9639_s0_p0 (4414)

Formula C₁₃H₂₁ClN₄O₂S

MW 332.85

InChIKey KSANPNINIDIXQR-VXJVKLSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.85

logP 3.8066

PSA 116.45

MR 85.2345

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.29003

PM7_Total_Energy_ev -3659.18965

PM7_Electronic_Energy_ev -27164.48844

PM7_Dipole_Debye 2.83714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.064

PM7_LUMO_Energy_ev -0.599

PM7_COSMO_Area_square_ang 334.76

PM7_COSMO_Volue_cubic_ang 395.5

PM7_Electron_Affinity_ev 0.599

PM7_Ionization_Energy_ev 9.064

PM7_Energy_Gap_ev 8.465

PM7_Global_Hardness_ev 4.2325

PM7_Global_Softness_ev 0.23626698168930893

PM7_Chemical_Potential_ev -4.8315

PM7_Electronigativity_ev 4.8315

PM7_Back_Donation_Energy_ev -1.058125

PM7_Electrophilicity_ev 2.757636414648553

OPENEYE_Name 1-[(4~{S})-5-chloro-4-(p-tolylsulfonylamino)pentyl]guanidine

SMILES c1cc(ccc1C)S(=O)(=O)NC(CCCNC(=N)N)CCl

Canonical_SMILES ClC[C@@H](NS(=O)(=O)c1ccc(cc1)C)CCCNC(=N)N

InChI 1/C13H21ClN4O2S/c1-10-4-6-12(7-5-10)21(19,20)18-11(9-14)3-2-8-17-13(15)16/h4-7,11,18H,2-3,8-9H2,1H3,(H4,15,16,17)/f/h15,17H,16H2

InChI_3D 1S/C13H21ClN4O2S/c1-10-4-6-12(7-5-10)21(19,20)18-11(9-14)3-2-8-17-13(15)16/h4-7,11,18H,2-3,8-9H2,1H3,(H4,15,16,17)/t11-/m0/s1

AuxInfo 1/1/N:8,9,10,1,2,3,4,11,12,5,13,6,7,21,14,15,16,17,18,19,20/E:(4,5)(6,7)(15,16)(19,20)/F:m/E:(4,5)(6,7)(19,20)/CRV:21.6/rA:42cCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;s9;s9;;s10s12;w7;s7;s7s11;s13;;;s6s17d18d19;s12;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.634,8.8405,0;0,-1,0;-.134,6.2425,0;.366,5.3764,0;-.634,7.1085,0;1.7321,5.0104,0;.866,4.5104,0;.366,8.8405,0;-1.134,9.7066,0;-1.134,7.9745,0;0,4.0104,0;1,3.0104,0;-1,3.0104,0;0,3.0104,0;2.5981,5.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;.299,6.4925,0;-.567,5.9925,0;-.067,5.1264,0;.799,5.6264,0;-.201,7.3585,0;-1.067,6.8585,0;1.9821,4.5774,0;1.4821,5.4434,0;1.116,4.0774,0;.616,8.4075,0;-1.634,9.7066,0;-.884,10.1396,0;-1.634,7.9745,0;-.433,4.2604,0;

Duplicates ChEBI9639_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9639_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9639_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9639_s0_p0.sdf

Formula	C₁₃H₂₁ClN₄O₂S
MW	332.85
InChIKey	KSANPNINIDIXQR-VXJVKLSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.85
logP	3.8066
PSA	116.45
MR	85.2345
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.29003
PM7_Total_Energy_ev	-3659.18965
PM7_Electronic_Energy_ev	-27164.48844
PM7_Dipole_Debye	2.83714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.064
PM7_LUMO_Energy_ev	-0.599
PM7_COSMO_Area_square_ang	334.76
PM7_COSMO_Volue_cubic_ang	395.5
PM7_Electron_Affinity_ev	0.599
PM7_Ionization_Energy_ev	9.064
PM7_Energy_Gap_ev	8.465
PM7_Global_Hardness_ev	4.2325
PM7_Global_Softness_ev	0.23626698168930893
PM7_Chemical_Potential_ev	-4.8315
PM7_Electronigativity_ev	4.8315
PM7_Back_Donation_Energy_ev	-1.058125
PM7_Electrophilicity_ev	2.757636414648553
OPENEYE_Name	1-[(4~{S})-5-chloro-4-(p-tolylsulfonylamino)pentyl]guanidine
SMILES	c1cc(ccc1C)S(=O)(=O)NC(CCCNC(=N)N)CCl
Canonical_SMILES	ClC[C@@H](NS(=O)(=O)c1ccc(cc1)C)CCCNC(=N)N
InChI	1/C13H21ClN4O2S/c1-10-4-6-12(7-5-10)21(19,20)18-11(9-14)3-2-8-17-13(15)16/h4-7,11,18H,2-3,8-9H2,1H3,(H4,15,16,17)/f/h15,17H,16H2
InChI_3D	1S/C13H21ClN4O2S/c1-10-4-6-12(7-5-10)21(19,20)18-11(9-14)3-2-8-17-13(15)16/h4-7,11,18H,2-3,8-9H2,1H3,(H4,15,16,17)/t11-/m0/s1
AuxInfo	1/1/N:8,9,10,1,2,3,4,11,12,5,13,6,7,21,14,15,16,17,18,19,20/E:(4,5)(6,7)(15,16)(19,20)/F:m/E:(4,5)(6,7)(19,20)/CRV:21.6/rA:42cCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;s9;s9;;s10s12;w7;s7;s7s11;s13;;;s6s17d18d19;s12;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.634,8.8405,0;0,-1,0;-.134,6.2425,0;.366,5.3764,0;-.634,7.1085,0;1.7321,5.0104,0;.866,4.5104,0;.366,8.8405,0;-1.134,9.7066,0;-1.134,7.9745,0;0,4.0104,0;1,3.0104,0;-1,3.0104,0;0,3.0104,0;2.5981,5.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;.299,6.4925,0;-.567,5.9925,0;-.067,5.1264,0;.799,5.6264,0;-.201,7.3585,0;-1.067,6.8585,0;1.9821,4.5774,0;1.4821,5.4434,0;1.116,4.0774,0;.616,8.4075,0;-1.634,9.7066,0;-.884,10.1396,0;-1.634,7.9745,0;-.433,4.2604,0;
Duplicates	ChEBI9639_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9639_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9639_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9639_s0_p0.sdf