CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191140_p7 (105001)

Formula C₂₀H₃₁NO₇

MW 397.47

InChIKey CTYJDHSTNLOUMT-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP -0.7682

PSA 120.89

MR 103.966

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.24956

PM7_Total_Energy_ev -5127.08905

PM7_Electronic_Energy_ev -46024.64229

PM7_Dipole_Debye 16.56395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.56

PM7_LUMO_Energy_ev -0.505

PM7_COSMO_Area_square_ang 381.86

PM7_COSMO_Volue_cubic_ang 492.49

PM7_Electron_Affinity_ev 0.505

PM7_Ionization_Energy_ev 8.56

PM7_Energy_Gap_ev 8.055

PM7_Global_Hardness_ev 4.0275

PM7_Global_Softness_ev 0.2482929857231533

PM7_Chemical_Potential_ev -4.5325

PM7_Electronigativity_ev 4.5325

PM7_Back_Donation_Energy_ev -1.006875

PM7_Electrophilicity_ev 2.5504104593420234

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-6-[3-[(1~{R},2~{R})-3-(dimethylammonio)-1-ethyl-2-methyl-propyl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate

SMILES c1cc(cc(c1)OC2C(C(C(C(O2)C(=O)[O-])O)O)O)C(CC)C(C)C[NH+](C)C

Canonical_SMILES CC[C@H]([C@H](C[NH+](C)C)C)c1cccc(c1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C20H31NO7/c1-5-14(11(2)10-21(3)4)12-7-6-8-13(9-12)27-20-17(24)15(22)16(23)18(28-20)19(25)26/h6-9,11,14-18,20,22-24H,5,10H2,1-4H3,(H,25,26)/f/h21H

InChI_3D 1S/C20H31NO7/c1-5-14(11(2)10-21(3)4)12-7-6-8-13(9-12)27-20-17(24)15(22)16(23)18(28-20)19(25)26/h6-9,11,14-18,20,22-24H,5,10H2,1-4H3,(H,25,26)/p+1/t11-,14+,15-,16-,17+,18-,20+/m0/s1

AuxInfo 1/1/N:13,14,15,16,17,1,2,3,4,18,20,5,6,19,10,9,11,8,7,12,21,26,25,27,22,24,28,23/E:(3,4)(25,26)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s8;s9;s10;s11;;;;;s13;;s5s17;s14s18s19;s15s16s18;d7;s8s12;s7;s9;s10;s11;s6s12;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s25;s26;s27;s21;/rC:3.8369,2.0128,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;3.5424,3.7226,0;2.1987,2.6108,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.7651,3.9663,0;3.2987,5.9453,0;1.423,6.6395,0;.1381,6.0487,0;4.8273,4.3133,0;2.0138,5.3546,0;3.8894,4.6604,0;2.9516,5.0075,0;1.0759,5.7016,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;4.1574,1.6289,0;4.6727,3.037,0;2.6748,1.3724,0;2.233,3.9371,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.5916,3.4973,0;5.9386,4.4352,0;6.234,3.7927,0;3.7676,5.7718,0;2.8298,6.1189,0;3.4722,6.4142,0;1.8919,6.4659,0;.9541,6.813,0;1.5965,7.1084,0;.3116,6.5176,0;-.0355,5.5798,0;-.3308,6.2222,0;5.0008,4.7822,0;4.6537,3.8444,0;2.1873,5.8235,0;1.8402,4.8856,0;4.063,5.1293,0;2.7781,4.5386,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;.9024,5.2327,0;

Duplicates ChEBI191140_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191140_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191140_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191140_p7.sdf

Formula	C₂₀H₃₁NO₇
MW	397.47
InChIKey	CTYJDHSTNLOUMT-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	-0.7682
PSA	120.89
MR	103.966
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.24956
PM7_Total_Energy_ev	-5127.08905
PM7_Electronic_Energy_ev	-46024.64229
PM7_Dipole_Debye	16.56395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.56
PM7_LUMO_Energy_ev	-0.505
PM7_COSMO_Area_square_ang	381.86
PM7_COSMO_Volue_cubic_ang	492.49
PM7_Electron_Affinity_ev	0.505
PM7_Ionization_Energy_ev	8.56
PM7_Energy_Gap_ev	8.055
PM7_Global_Hardness_ev	4.0275
PM7_Global_Softness_ev	0.2482929857231533
PM7_Chemical_Potential_ev	-4.5325
PM7_Electronigativity_ev	4.5325
PM7_Back_Donation_Energy_ev	-1.006875
PM7_Electrophilicity_ev	2.5504104593420234
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[3-[(1~{R},2~{R})-3-(dimethylammonio)-1-ethyl-2-methyl-propyl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate
SMILES	c1cc(cc(c1)OC2C(C(C(C(O2)C(=O)[O-])O)O)O)C(CC)C(C)C[NH+](C)C
Canonical_SMILES	CC[C@H]([C@H](C[NH+](C)C)C)c1cccc(c1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C20H31NO7/c1-5-14(11(2)10-21(3)4)12-7-6-8-13(9-12)27-20-17(24)15(22)16(23)18(28-20)19(25)26/h6-9,11,14-18,20,22-24H,5,10H2,1-4H3,(H,25,26)/f/h21H
InChI_3D	1S/C20H31NO7/c1-5-14(11(2)10-21(3)4)12-7-6-8-13(9-12)27-20-17(24)15(22)16(23)18(28-20)19(25)26/h6-9,11,14-18,20,22-24H,5,10H2,1-4H3,(H,25,26)/p+1/t11-,14+,15-,16-,17+,18-,20+/m0/s1
AuxInfo	1/1/N:13,14,15,16,17,1,2,3,4,18,20,5,6,19,10,9,11,8,7,12,21,26,25,27,22,24,28,23/E:(3,4)(25,26)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s8;s9;s10;s11;;;;;s13;;s5s17;s14s18s19;s15s16s18;d7;s8s12;s7;s9;s10;s11;s6s12;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s25;s26;s27;s21;/rC:3.8369,2.0128,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;3.5424,3.7226,0;2.1987,2.6108,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.7651,3.9663,0;3.2987,5.9453,0;1.423,6.6395,0;.1381,6.0487,0;4.8273,4.3133,0;2.0138,5.3546,0;3.8894,4.6604,0;2.9516,5.0075,0;1.0759,5.7016,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;4.1574,1.6289,0;4.6727,3.037,0;2.6748,1.3724,0;2.233,3.9371,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.5916,3.4973,0;5.9386,4.4352,0;6.234,3.7927,0;3.7676,5.7718,0;2.8298,6.1189,0;3.4722,6.4142,0;1.8919,6.4659,0;.9541,6.813,0;1.5965,7.1084,0;.3116,6.5176,0;-.0355,5.5798,0;-.3308,6.2222,0;5.0008,4.7822,0;4.6537,3.8444,0;2.1873,5.8235,0;1.8402,4.8856,0;4.063,5.1293,0;2.7781,4.5386,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;.9024,5.2327,0;
Duplicates	ChEBI191140_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191140_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191140_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191140_p7.sdf