CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103575_p0 (3682)

Formula C₂₁H₂₉N₃O₂S

MW 387.54

InChIKey GKTZPBPAMFCBNI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 2.8359

PSA 97.6

MR 120.635

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.10017

PM7_Total_Energy_ev -4295.97758

PM7_Electronic_Energy_ev -38486.47787

PM7_Dipole_Debye 4.28068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.877

PM7_LUMO_Energy_ev -1.009

PM7_COSMO_Area_square_ang 396.37

PM7_COSMO_Volue_cubic_ang 496.18

PM7_Electron_Affinity_ev 1.009

PM7_Ionization_Energy_ev 8.877

PM7_Energy_Gap_ev 7.868

PM7_Global_Hardness_ev 3.934

PM7_Global_Softness_ev 0.2541942043721403

PM7_Chemical_Potential_ev -4.943

PM7_Electronigativity_ev 4.943

PM7_Back_Donation_Energy_ev -0.9835

PM7_Electrophilicity_ev 3.1053951448906965

OPENEYE_Name [(3~{R},4~{R})-4-[(2~{S})-2-amino-3-sulfanyl-propyl]-3-(2-methoxyethyl)piperazin-1-yl]-(1-naphthyl)methanone

SMILES c1ccc2c(c1)cccc2C(=O)N3CCN(C(C3)CCOC)CC(CS)N

Canonical_SMILES COCC[C@@H]1CN(CCN1C[C@@H](CS)N)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

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/t17-,18+/m0/s1

AuxInfo 1/0/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/rA:56cCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-.3826,3.8296,0;-.3826,4.6956,0;.4344,6.5126,0;

Duplicates CHEMBL103575_p0;CHEMBL275378_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103575_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103575_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103575_p0.sdf

Formula	C₂₁H₂₉N₃O₂S
MW	387.54
InChIKey	GKTZPBPAMFCBNI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	2.8359
PSA	97.6
MR	120.635
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.10017
PM7_Total_Energy_ev	-4295.97758
PM7_Electronic_Energy_ev	-38486.47787
PM7_Dipole_Debye	4.28068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.877
PM7_LUMO_Energy_ev	-1.009
PM7_COSMO_Area_square_ang	396.37
PM7_COSMO_Volue_cubic_ang	496.18
PM7_Electron_Affinity_ev	1.009
PM7_Ionization_Energy_ev	8.877
PM7_Energy_Gap_ev	7.868
PM7_Global_Hardness_ev	3.934
PM7_Global_Softness_ev	0.2541942043721403
PM7_Chemical_Potential_ev	-4.943
PM7_Electronigativity_ev	4.943
PM7_Back_Donation_Energy_ev	-0.9835
PM7_Electrophilicity_ev	3.1053951448906965
OPENEYE_Name	[(3~{R},4~{R})-4-[(2~{S})-2-amino-3-sulfanyl-propyl]-3-(2-methoxyethyl)piperazin-1-yl]-(1-naphthyl)methanone
SMILES	c1ccc2c(c1)cccc2C(=O)N3CCN(C(C3)CCOC)CC(CS)N
Canonical_SMILES	COCC[C@@H]1CN(CCN1C[C@@H](CS)N)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
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/t17-,18+/m0/s1
AuxInfo	1/0/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/rA:56cCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-.3826,3.8296,0;-.3826,4.6956,0;.4344,6.5126,0;
Duplicates	CHEMBL103575_p0;CHEMBL275378_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103575_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103575_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103575_p0.sdf