CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189484_p7 (103692)

Formula C₁₈H₂₆N₃O₃S

MW 364.48

InChIKey FDPBCCKTWVYUJL-MDOJRUGLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.16

logP 3.2911

PSA 109.21

MR 101.714

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.4882

PM7_Total_Energy_ev -4174.93452

PM7_Electronic_Energy_ev -32319.8827

PM7_Dipole_Debye 12.48491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.087

PM7_LUMO_Energy_ev -3.415

PM7_COSMO_Area_square_ang 397.78

PM7_COSMO_Volue_cubic_ang 441.06

PM7_Electron_Affinity_ev 3.415

PM7_Ionization_Energy_ev 11.087

PM7_Energy_Gap_ev 7.672

PM7_Global_Hardness_ev 3.836

PM7_Global_Softness_ev 0.26068821689259647

PM7_Chemical_Potential_ev -7.251

PM7_Electronigativity_ev 7.251

PM7_Back_Donation_Energy_ev -0.959

PM7_Electrophilicity_ev 6.853102320125131

OPENEYE_Name 2-[(3~{R},4~{S})-3-[[5-(methoxymethyl)isoxazol-3-yl]methyl]piperidin-1-ium-4-yl]-~{N}-(2-thienylmethyl)acetamide

SMILES c1cc(sc1)CNC(=O)CC2CC[NH2+]CC2Cc3cc(on3)COC

Canonical_SMILES COCc1onc(c1)C[C@H]1C[NH2+]CC[C@H]1CC(=O)NCc1cccs1

InChI 1/C18H25N3O3S/c1-23-12-16-9-15(21-24-16)7-14-10-19-5-4-13(14)8-18(22)20-11-17-3-2-6-25-17/h2-3,6,9,13-14,19H,4-5,7-8,10-12H2,1H3,(H,20,22)/p+1/fC18H26N3O3S/h19-20H/q+1

InChI_3D 1S/C18H25N3O3S/c1-23-12-16-9-15(21-24-16)7-14-10-19-5-4-13(14)8-18(22)20-11-17-3-2-6-25-17/h2-3,6,9,13-14,19H,4-5,7-8,10-12H2,1H3,(H,20,22)/p+1/t13-,14-/m0/s1

AuxInfo 1/1/N:14,1,2,9,10,4,15,18,3,11,17,16,12,13,5,6,7,8,20,21,19,22,24,23,25/F:m/rA:51cCCCCCCCCCCCCCCCCCCNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;s3;d3;d2;;;s9;;s9;s11s12;;s5s13;s6;s7;s8s12;d5;s10s11;s8s17;d8;s6s19;s14s16;s4s7;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;s20;/rC:5.4095,-4.3295,0;5.034,-3.4011,0;4.015,1.8727,0;4.6421,-4.9706,0;3.5762,.9724,0;5.0049,1.7311,0;4.0347,-3.469,0;1.7656,-2.1083,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;7.0874,3.8905,0;2.5912,.7997,0;5.6991,2.4509,0;3.3926,-2.7023,0;1.1236,-1.3417,0;4.2951,.2751,0;0,2.0104,0;2.7506,-1.9356,0;1.4227,-3.0477,0;5.1822,.7466,0;6.3932,3.1707,0;3.7917,-4.4437,0;5.8946,-4.4509,0;5.2992,-2.9773,0;3.7807,2.3144,0;4.6774,-5.4693,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.0376,.0273,0;6.7275,4.2376,0;7.4473,3.5434,0;7.4345,4.2504,0;2.6776,.3072,0;2.5049,1.2922,0;5.3392,2.798,0;6.0589,2.1038,0;3.0093,-3.0233,0;3.776,-2.3813,0;.7402,-1.6627,0;1.5069,-1.0206,0;-.3221,2.3928,0;2.9221,-1.466,0;.3221,2.3928,0;

Duplicates ChEBI189484_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189484_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189484_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189484_p7.sdf

Formula	C₁₈H₂₆N₃O₃S
MW	364.48
InChIKey	FDPBCCKTWVYUJL-MDOJRUGLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.16
logP	3.2911
PSA	109.21
MR	101.714
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.4882
PM7_Total_Energy_ev	-4174.93452
PM7_Electronic_Energy_ev	-32319.8827
PM7_Dipole_Debye	12.48491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.087
PM7_LUMO_Energy_ev	-3.415
PM7_COSMO_Area_square_ang	397.78
PM7_COSMO_Volue_cubic_ang	441.06
PM7_Electron_Affinity_ev	3.415
PM7_Ionization_Energy_ev	11.087
PM7_Energy_Gap_ev	7.672
PM7_Global_Hardness_ev	3.836
PM7_Global_Softness_ev	0.26068821689259647
PM7_Chemical_Potential_ev	-7.251
PM7_Electronigativity_ev	7.251
PM7_Back_Donation_Energy_ev	-0.959
PM7_Electrophilicity_ev	6.853102320125131
OPENEYE_Name	2-[(3~{R},4~{S})-3-[[5-(methoxymethyl)isoxazol-3-yl]methyl]piperidin-1-ium-4-yl]-~{N}-(2-thienylmethyl)acetamide
SMILES	c1cc(sc1)CNC(=O)CC2CC[NH2+]CC2Cc3cc(on3)COC
Canonical_SMILES	COCc1onc(c1)C[C@H]1C[NH2+]CC[C@H]1CC(=O)NCc1cccs1
InChI	1/C18H25N3O3S/c1-23-12-16-9-15(21-24-16)7-14-10-19-5-4-13(14)8-18(22)20-11-17-3-2-6-25-17/h2-3,6,9,13-14,19H,4-5,7-8,10-12H2,1H3,(H,20,22)/p+1/fC18H26N3O3S/h19-20H/q+1
InChI_3D	1S/C18H25N3O3S/c1-23-12-16-9-15(21-24-16)7-14-10-19-5-4-13(14)8-18(22)20-11-17-3-2-6-25-17/h2-3,6,9,13-14,19H,4-5,7-8,10-12H2,1H3,(H,20,22)/p+1/t13-,14-/m0/s1
AuxInfo	1/1/N:14,1,2,9,10,4,15,18,3,11,17,16,12,13,5,6,7,8,20,21,19,22,24,23,25/F:m/rA:51cCCCCCCCCCCCCCCCCCCNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;s3;d3;d2;;;s9;;s9;s11s12;;s5s13;s6;s7;s8s12;d5;s10s11;s8s17;d8;s6s19;s14s16;s4s7;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;s20;/rC:5.4095,-4.3295,0;5.034,-3.4011,0;4.015,1.8727,0;4.6421,-4.9706,0;3.5762,.9724,0;5.0049,1.7311,0;4.0347,-3.469,0;1.7656,-2.1083,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;7.0874,3.8905,0;2.5912,.7997,0;5.6991,2.4509,0;3.3926,-2.7023,0;1.1236,-1.3417,0;4.2951,.2751,0;0,2.0104,0;2.7506,-1.9356,0;1.4227,-3.0477,0;5.1822,.7466,0;6.3932,3.1707,0;3.7917,-4.4437,0;5.8946,-4.4509,0;5.2992,-2.9773,0;3.7807,2.3144,0;4.6774,-5.4693,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.0376,.0273,0;6.7275,4.2376,0;7.4473,3.5434,0;7.4345,4.2504,0;2.6776,.3072,0;2.5049,1.2922,0;5.3392,2.798,0;6.0589,2.1038,0;3.0093,-3.0233,0;3.776,-2.3813,0;.7402,-1.6627,0;1.5069,-1.0206,0;-.3221,2.3928,0;2.9221,-1.466,0;.3221,2.3928,0;
Duplicates	ChEBI189484_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189484_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189484_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189484_p7.sdf