CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107275 (7756)

Formula C₂₀H₂₆N₂O₄S

MW 390.5

InChIKey MZNROXFBCJXDPN-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 2.3609

PSA 125.51

MR 109.422

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.38819

PM7_Total_Energy_ev -4538.39205

PM7_Electronic_Energy_ev -38622.15639

PM7_Dipole_Debye 3.25199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.077

PM7_LUMO_Energy_ev -0.552

PM7_COSMO_Area_square_ang 393.21

PM7_COSMO_Volue_cubic_ang 475.31

PM7_Electron_Affinity_ev 0.552

PM7_Ionization_Energy_ev 9.077

PM7_Energy_Gap_ev 8.525

PM7_Global_Hardness_ev 4.2625

PM7_Global_Softness_ev 0.23460410557184752

PM7_Chemical_Potential_ev -4.8145

PM7_Electronigativity_ev 4.8145

PM7_Back_Donation_Energy_ev -1.065625

PM7_Electrophilicity_ev 2.718992404692082

OPENEYE_Name 2-[(7~{S})-6-oxo-7-[[(2~{S})-3-phenyl-2-sulfanyl-propanoyl]amino]-5-azaspiro[3.6]decan-5-yl]acetic acid

SMILES c1ccc(cc1)CC(C(=O)NC2C(=O)N(C3(CCC2)CCC3)CC(=O)O)S

Canonical_SMILES S[C@H](C(=O)N[C@H]1CCCC2(N(C1=O)CC(=O)O)CCC2)Cc1ccccc1

InChI 1/C20H26N2O4S/c23-17(24)13-22-19(26)15(8-4-9-20(22)10-5-11-20)21-18(25)16(27)12-14-6-2-1-3-7-14/h1-3,6-7,15-16,27H,4-5,8-13H2,(H,21,25)(H,23,24)/f/h21,23H

InChI_3D 1S/C20H26N2O4S/c23-17(24)13-22-19(26)15(8-4-9-20(22)10-5-11-20)21-18(25)16(27)12-14-6-2-1-3-7-14/h1-3,6-7,15-16,27H,4-5,8-13H2,(H,21,25)(H,23,24)/t15-,16-/m0/s1

AuxInfo 1/1/N:1,2,3,10,11,4,5,12,13,14,15,18,19,6,16,20,9,8,7,17,22,21,25,26,24,23,27/E:(2,3)(6,7)(10,11)(23,24)/F:1,2,3,10,11,4,5,12,13,14,15,18,19,6,16,20,9,8,7,17,22,21,26,25,24,23,27/E:(2,3)(6,7)(10,11)/rA:53cCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s10;s10;s11;s11;s7s12;s13s14s15;s6;s9;s8s18;s7s17s19;s8s16;d7;d8;d9;s9;s20;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s19;s19;s20;s22;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-5.151,2.5783,0;-2,3.0104,0;-8.202,3.859,0;-4.651,.3876,0;-7.6532,.8548,0;-4.0275,1.1694,0;-5.651,.3876,0;-7.1212,1.7015,0;-6.8065,.3227,0;-4.25,2.1444,0;-6.2745,1.1694,0;0,3.0104,0;-7.4201,3.2355,0;-1,3.0104,0;-6.0519,2.1444,0;-2.5,2.1444,0;-5.151,3.5783,0;-2.5,3.8764,0;-9.1328,3.4936,0;-8.0529,4.8478,0;-1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7622,-.0998,0;-4.2005,.1707,0;-8.0766,1.1208,0;-7.9192,.4314,0;-3.7157,.7785,0;-3.577,1.3864,0;-6.1015,.1707,0;-5.5397,-.0998,0;-6.8552,2.1248,0;-7.5445,1.9675,0;-7.0725,-.1006,0;-6.3831,.0567,0;-4.1387,2.6318,0;0,3.5104,0;.5,3.0104,0;-7.7319,2.8446,0;-7.1084,3.6264,0;-1,2.5104,0;-2.25,1.7114,0;-8.4438,5.1595,0;-1.433,4.2604,0;

Duplicates CHEMBL107275

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107275.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107275.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107275.sdf

Formula	C₂₀H₂₆N₂O₄S
MW	390.5
InChIKey	MZNROXFBCJXDPN-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	2.3609
PSA	125.51
MR	109.422
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.38819
PM7_Total_Energy_ev	-4538.39205
PM7_Electronic_Energy_ev	-38622.15639
PM7_Dipole_Debye	3.25199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.077
PM7_LUMO_Energy_ev	-0.552
PM7_COSMO_Area_square_ang	393.21
PM7_COSMO_Volue_cubic_ang	475.31
PM7_Electron_Affinity_ev	0.552
PM7_Ionization_Energy_ev	9.077
PM7_Energy_Gap_ev	8.525
PM7_Global_Hardness_ev	4.2625
PM7_Global_Softness_ev	0.23460410557184752
PM7_Chemical_Potential_ev	-4.8145
PM7_Electronigativity_ev	4.8145
PM7_Back_Donation_Energy_ev	-1.065625
PM7_Electrophilicity_ev	2.718992404692082
OPENEYE_Name	2-[(7~{S})-6-oxo-7-[[(2~{S})-3-phenyl-2-sulfanyl-propanoyl]amino]-5-azaspiro[3.6]decan-5-yl]acetic acid
SMILES	c1ccc(cc1)CC(C(=O)NC2C(=O)N(C3(CCC2)CCC3)CC(=O)O)S
Canonical_SMILES	S[C@H](C(=O)N[C@H]1CCCC2(N(C1=O)CC(=O)O)CCC2)Cc1ccccc1
InChI	1/C20H26N2O4S/c23-17(24)13-22-19(26)15(8-4-9-20(22)10-5-11-20)21-18(25)16(27)12-14-6-2-1-3-7-14/h1-3,6-7,15-16,27H,4-5,8-13H2,(H,21,25)(H,23,24)/f/h21,23H
InChI_3D	1S/C20H26N2O4S/c23-17(24)13-22-19(26)15(8-4-9-20(22)10-5-11-20)21-18(25)16(27)12-14-6-2-1-3-7-14/h1-3,6-7,15-16,27H,4-5,8-13H2,(H,21,25)(H,23,24)/t15-,16-/m0/s1
AuxInfo	1/1/N:1,2,3,10,11,4,5,12,13,14,15,18,19,6,16,20,9,8,7,17,22,21,25,26,24,23,27/E:(2,3)(6,7)(10,11)(23,24)/F:1,2,3,10,11,4,5,12,13,14,15,18,19,6,16,20,9,8,7,17,22,21,26,25,24,23,27/E:(2,3)(6,7)(10,11)/rA:53cCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s10;s10;s11;s11;s7s12;s13s14s15;s6;s9;s8s18;s7s17s19;s8s16;d7;d8;d9;s9;s20;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s19;s19;s20;s22;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-5.151,2.5783,0;-2,3.0104,0;-8.202,3.859,0;-4.651,.3876,0;-7.6532,.8548,0;-4.0275,1.1694,0;-5.651,.3876,0;-7.1212,1.7015,0;-6.8065,.3227,0;-4.25,2.1444,0;-6.2745,1.1694,0;0,3.0104,0;-7.4201,3.2355,0;-1,3.0104,0;-6.0519,2.1444,0;-2.5,2.1444,0;-5.151,3.5783,0;-2.5,3.8764,0;-9.1328,3.4936,0;-8.0529,4.8478,0;-1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7622,-.0998,0;-4.2005,.1707,0;-8.0766,1.1208,0;-7.9192,.4314,0;-3.7157,.7785,0;-3.577,1.3864,0;-6.1015,.1707,0;-5.5397,-.0998,0;-6.8552,2.1248,0;-7.5445,1.9675,0;-7.0725,-.1006,0;-6.3831,.0567,0;-4.1387,2.6318,0;0,3.5104,0;.5,3.0104,0;-7.7319,2.8446,0;-7.1084,3.6264,0;-1,2.5104,0;-2.25,1.7114,0;-8.4438,5.1595,0;-1.433,4.2604,0;
Duplicates	CHEMBL107275
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107275.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107275.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107275.sdf