CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103575_p7 (3683)

Formula C₂₁H₃₀N₃O₂S

MW 388.55

InChIKey GKTZPBPAMFCBNI-SNZFPVERNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 1.4188

PSA 99.22

MR 121.893

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.25141

PM7_Total_Energy_ev -4302.87029

PM7_Electronic_Energy_ev -38832.41106

PM7_Dipole_Debye 24.98308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.569

PM7_LUMO_Energy_ev -4.488

PM7_COSMO_Area_square_ang 395.46

PM7_COSMO_Volue_cubic_ang 494.64

PM7_Electron_Affinity_ev 4.488

PM7_Ionization_Energy_ev 10.569

PM7_Energy_Gap_ev 6.081

PM7_Global_Hardness_ev 3.0405

PM7_Global_Softness_ev 0.328893274132544

PM7_Chemical_Potential_ev -7.5285

PM7_Electronigativity_ev 7.5285

PM7_Back_Donation_Energy_ev -0.760125

PM7_Electrophilicity_ev 9.320557844104588

OPENEYE_Name [(1~{S})-1-[[(1~{R},2~{R})-2-(2-methoxyethyl)-4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]-2-sulfanyl-ethyl]ammonium

SMILES c1ccc2c(c1)cccc2C(=O)N3CCN(C(C3)CCOC)CC(CS)[NH3+]

Canonical_SMILES COCC[C@@H]1CN(CCN1C[C@@H](CS)[NH3+])C(=O)c1cccc2c1cccc2

InChI 1/C21H29N3O2S/c1-26-12-9-18-14-24(11-10-23(18)13-17(22)15-27)21(25)20-8-4-6-16-5-2-3-7-19(16)20/h2-8,17-18,27H,9-15,22H2,1H3/p+1/fC21H30N3O2S/h22H/q+1

InChI_3D 1S/C21H29N3O2S/c1-26-12-9-18-14-24(11-10-23(18)13-17(22)15-27)21(25)20-8-4-6-16-5-2-3-7-19(16)20/h2-8,17-18,27H,9-15,22H2,1H3/p+1/t17-,18+/m0/s1

AuxInfo 1/1/N:16,1,2,3,4,6,5,7,17,13,12,19,18,14,20,8,21,15,9,10,11,24,23,22,25,26,27/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;s10;;s12;;s14;;s15;;s17;;s18s20;s11s12s14;s13s15s18;s21;d11;s16s19;s20;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s24;s27;s24;/rC:-.6493,-5.3815,0;.2203,-4.8763,0;-2.3928,-2.3758,0;-1.5157,-4.8811,0;.2235,-3.8708,0;-2.3886,-3.3807,0;-1.5225,-1.8717,0;-1.5219,-3.8795,0;-.6516,-3.3754,0;-.6481,-2.3726,0;.8674,-1.4976,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.1174,4.7586,0;2.0804,1.9435,0;.8674,3.2626,0;2.4261,2.8818,0;.8674,5.2626,0;.8674,4.2626,0;.8674,-.4976,0;.8674,1.5126,0;-.1326,4.2626,0;1.7334,-1.9976,0;2.7717,3.8202,0;.8674,6.2626,0;-.6487,-5.8815,0;.6533,-5.1264,0;-2.8265,-2.127,0;-1.9479,-5.1324,0;.6558,-3.6197,0;-2.8209,-3.6319,0;-1.5237,-1.3718,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;3.5865,4.5858,0;2.6482,4.9314,0;3.2902,5.2278,0;2.5496,1.7706,0;1.6113,2.1163,0;1.3674,3.2626,0;.3674,3.2626,0;2.8953,2.709,0;1.9569,3.0547,0;.3674,5.2626,0;1.3674,5.2626,0;1.3674,4.2626,0;-.1326,3.7626,0;-.1326,4.7626,0;.4344,6.5126,0;-.6326,4.2626,0;

Duplicates CHEMBL103575_p7;CHEMBL275378_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103575_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103575_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103575_p7.sdf

Formula	C₂₁H₃₀N₃O₂S
MW	388.55
InChIKey	GKTZPBPAMFCBNI-SNZFPVERNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	1.4188
PSA	99.22
MR	121.893
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.25141
PM7_Total_Energy_ev	-4302.87029
PM7_Electronic_Energy_ev	-38832.41106
PM7_Dipole_Debye	24.98308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.569
PM7_LUMO_Energy_ev	-4.488
PM7_COSMO_Area_square_ang	395.46
PM7_COSMO_Volue_cubic_ang	494.64
PM7_Electron_Affinity_ev	4.488
PM7_Ionization_Energy_ev	10.569
PM7_Energy_Gap_ev	6.081
PM7_Global_Hardness_ev	3.0405
PM7_Global_Softness_ev	0.328893274132544
PM7_Chemical_Potential_ev	-7.5285
PM7_Electronigativity_ev	7.5285
PM7_Back_Donation_Energy_ev	-0.760125
PM7_Electrophilicity_ev	9.320557844104588
OPENEYE_Name	[(1~{S})-1-[[(1~{R},2~{R})-2-(2-methoxyethyl)-4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]-2-sulfanyl-ethyl]ammonium
SMILES	c1ccc2c(c1)cccc2C(=O)N3CCN(C(C3)CCOC)CC(CS)[NH3+]
Canonical_SMILES	COCC[C@@H]1CN(CCN1C[C@@H](CS)[NH3+])C(=O)c1cccc2c1cccc2
InChI	1/C21H29N3O2S/c1-26-12-9-18-14-24(11-10-23(18)13-17(22)15-27)21(25)20-8-4-6-16-5-2-3-7-19(16)20/h2-8,17-18,27H,9-15,22H2,1H3/p+1/fC21H30N3O2S/h22H/q+1
InChI_3D	1S/C21H29N3O2S/c1-26-12-9-18-14-24(11-10-23(18)13-17(22)15-27)21(25)20-8-4-6-16-5-2-3-7-19(16)20/h2-8,17-18,27H,9-15,22H2,1H3/p+1/t17-,18+/m0/s1
AuxInfo	1/1/N:16,1,2,3,4,6,5,7,17,13,12,19,18,14,20,8,21,15,9,10,11,24,23,22,25,26,27/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;s10;;s12;;s14;;s15;;s17;;s18s20;s11s12s14;s13s15s18;s21;d11;s16s19;s20;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s24;s27;s24;/rC:-.6493,-5.3815,0;.2203,-4.8763,0;-2.3928,-2.3758,0;-1.5157,-4.8811,0;.2235,-3.8708,0;-2.3886,-3.3807,0;-1.5225,-1.8717,0;-1.5219,-3.8795,0;-.6516,-3.3754,0;-.6481,-2.3726,0;.8674,-1.4976,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.1174,4.7586,0;2.0804,1.9435,0;.8674,3.2626,0;2.4261,2.8818,0;.8674,5.2626,0;.8674,4.2626,0;.8674,-.4976,0;.8674,1.5126,0;-.1326,4.2626,0;1.7334,-1.9976,0;2.7717,3.8202,0;.8674,6.2626,0;-.6487,-5.8815,0;.6533,-5.1264,0;-2.8265,-2.127,0;-1.9479,-5.1324,0;.6558,-3.6197,0;-2.8209,-3.6319,0;-1.5237,-1.3718,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;3.5865,4.5858,0;2.6482,4.9314,0;3.2902,5.2278,0;2.5496,1.7706,0;1.6113,2.1163,0;1.3674,3.2626,0;.3674,3.2626,0;2.8953,2.709,0;1.9569,3.0547,0;.3674,5.2626,0;1.3674,5.2626,0;1.3674,4.2626,0;-.1326,3.7626,0;-.1326,4.7626,0;.4344,6.5126,0;-.6326,4.2626,0;
Duplicates	CHEMBL103575_p7;CHEMBL275378_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103575_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103575_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103575_p7.sdf