CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9639_s0_p7 (4415)

Formula C₁₃H₂₂ClN₄O₂S

MW 333.86

InChIKey KSANPNINIDIXQR-HWRLXXTNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.85

logP 4.0208

PSA 118.62

MR 86.1972

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.00892

PM7_Total_Energy_ev -3666.96356

PM7_Electronic_Energy_ev -27369.61709

PM7_Dipole_Debye 25.98194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.272

PM7_LUMO_Energy_ev -4.385

PM7_COSMO_Area_square_ang 338.84

PM7_COSMO_Volue_cubic_ang 397.02

PM7_Electron_Affinity_ev 4.385

PM7_Ionization_Energy_ev 12.272

PM7_Energy_Gap_ev 7.887

PM7_Global_Hardness_ev 3.9435

PM7_Global_Softness_ev 0.2535818435400025

PM7_Chemical_Potential_ev -8.3285

PM7_Electronigativity_ev 8.3285

PM7_Back_Donation_Energy_ev -0.985875

PM7_Electrophilicity_ev 8.794714371750983

OPENEYE_Name [amino-[[(4~{S})-5-chloro-4-(p-tolylsulfonylamino)pentyl]amino]methylene]ammonium

SMILES c1cc(ccc1C)S(=O)(=O)NC(CCCNC(=[NH2+])N)CCl

Canonical_SMILES ClC[C@@H](NS(=O)(=O)c1ccc(cc1)C)CCCNC(=[NH2])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)/p+1/fC13H22ClN4O2S/h17H,15-16H2/q+1

InChI_3D 1S/C13H22ClN4O2S/c1-10-4-6-12(7-5-10)21(19,20)18-11(9-14)3-2-8-17-13(15)16/h4-7,11,17-18H,2-3,8-9,15-16H2,1H3/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:m/CRV:21.6/rA:43cCCCCCCCCCCCCCN+NNNOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;s9;s9;;s10s12;d7;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;s14;/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;.616,9.2735,0;

Duplicates ChEBI9639_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9639_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9639_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9639_s0_p7.sdf

Formula	C₁₃H₂₂ClN₄O₂S
MW	333.86
InChIKey	KSANPNINIDIXQR-HWRLXXTNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.85
logP	4.0208
PSA	118.62
MR	86.1972
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.00892
PM7_Total_Energy_ev	-3666.96356
PM7_Electronic_Energy_ev	-27369.61709
PM7_Dipole_Debye	25.98194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.272
PM7_LUMO_Energy_ev	-4.385
PM7_COSMO_Area_square_ang	338.84
PM7_COSMO_Volue_cubic_ang	397.02
PM7_Electron_Affinity_ev	4.385
PM7_Ionization_Energy_ev	12.272
PM7_Energy_Gap_ev	7.887
PM7_Global_Hardness_ev	3.9435
PM7_Global_Softness_ev	0.2535818435400025
PM7_Chemical_Potential_ev	-8.3285
PM7_Electronigativity_ev	8.3285
PM7_Back_Donation_Energy_ev	-0.985875
PM7_Electrophilicity_ev	8.794714371750983
OPENEYE_Name	[amino-[[(4~{S})-5-chloro-4-(p-tolylsulfonylamino)pentyl]amino]methylene]ammonium
SMILES	c1cc(ccc1C)S(=O)(=O)NC(CCCNC(=[NH2+])N)CCl
Canonical_SMILES	ClC[C@@H](NS(=O)(=O)c1ccc(cc1)C)CCCNC(=[NH2])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)/p+1/fC13H22ClN4O2S/h17H,15-16H2/q+1
InChI_3D	1S/C13H22ClN4O2S/c1-10-4-6-12(7-5-10)21(19,20)18-11(9-14)3-2-8-17-13(15)16/h4-7,11,17-18H,2-3,8-9,15-16H2,1H3/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:m/CRV:21.6/rA:43cCCCCCCCCCCCCCN+NNNOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;s9;s9;;s10s12;d7;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;s14;/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;.616,9.2735,0;
Duplicates	ChEBI9639_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9639_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9639_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9639_s0_p7.sdf