CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191140_p0 (105000)

Formula C₂₀H₃₁NO₇

MW 397.47

InChIKey CTYJDHSTNLOUMT-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 8

HB_Donor 4

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 1.77

logP 0.6489

PSA 119.69

MR 102.708

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -285.32811

PM7_Total_Energy_ev -5128.09241

PM7_Electronic_Energy_ev -45191.39585

PM7_Dipole_Debye 2.20336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.653

PM7_LUMO_Energy_ev -0.153

PM7_COSMO_Area_square_ang 395.52

PM7_COSMO_Volue_cubic_ang 500.55

PM7_Electron_Affinity_ev 0.153

PM7_Ionization_Energy_ev 8.653

PM7_Energy_Gap_ev 8.5

PM7_Global_Hardness_ev 4.25

PM7_Global_Softness_ev 0.23529411764705882

PM7_Chemical_Potential_ev -4.403

PM7_Electronigativity_ev 4.403

PM7_Back_Donation_Energy_ev -1.0625

PM7_Electrophilicity_ev 2.280754

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

SMILES c1cc(cc(c1)OC2C(C(C(C(O2)C(=O)O)O)O)O)C(CC)C(C)CN(C)C

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

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/h25H

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)/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:13,14,15,16,17,1,2,3,4,18,20,5,6,19,10,9,11,8,7,12,21,26,25,27,24,22,28,23/E:(3,4)/rA:59cCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;s25;s26;s27;/rC:3.2908,4.3814,0;4.2748,4.203,0;2.6431,3.6127,0;3.97,2.4948,0;4.6177,3.2636,0;2.9795,2.6655,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.9507,5.0589,0;6.413,1.9306,0;5.8456,-.5079,0;4.1401,-.2063,0;5.7765,4.0741,0;5.2541,1.12,0;5.6024,3.0894,0;5.4282,2.1047,0;5.0799,.1353,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.852,1.3271,0;3.1214,4.8519,0;4.5969,4.5854,0;2.1512,3.7019,0;4.1415,2.0252,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.0404,1.9719,0;5.4583,5.1459,0;6.4431,4.9718,0;6.0378,5.5512,0;6.5,2.4229,0;6.3259,1.4382,0;6.9053,1.8435,0;6.1672,-.125,0;5.524,-.8908,0;6.2285,-.8295,0;4.3108,-.6762,0;3.9693,.2637,0;3.6701,-.377,0;6.2689,3.9871,0;5.2842,4.1612,0;5.7464,1.0329,0;4.7617,1.2071,0;6.0948,3.0024,0;4.9359,2.1918,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI191140_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191140_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191140_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191140_p0.sdf

Formula	C₂₀H₃₁NO₇
MW	397.47
InChIKey	CTYJDHSTNLOUMT-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	8
HB_Donor	4
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	1.77
logP	0.6489
PSA	119.69
MR	102.708
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-285.32811
PM7_Total_Energy_ev	-5128.09241
PM7_Electronic_Energy_ev	-45191.39585
PM7_Dipole_Debye	2.20336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.653
PM7_LUMO_Energy_ev	-0.153
PM7_COSMO_Area_square_ang	395.52
PM7_COSMO_Volue_cubic_ang	500.55
PM7_Electron_Affinity_ev	0.153
PM7_Ionization_Energy_ev	8.653
PM7_Energy_Gap_ev	8.5
PM7_Global_Hardness_ev	4.25
PM7_Global_Softness_ev	0.23529411764705882
PM7_Chemical_Potential_ev	-4.403
PM7_Electronigativity_ev	4.403
PM7_Back_Donation_Energy_ev	-1.0625
PM7_Electrophilicity_ev	2.280754
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[3-[(1~{R},2~{R})-3-(dimethylamino)-1-ethyl-2-methyl-propyl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(cc(c1)OC2C(C(C(C(O2)C(=O)O)O)O)O)C(CC)C(C)CN(C)C
Canonical_SMILES	CC[C@@H](c1cccc(c1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)[C@H](CN(C)C)C
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/h25H
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)/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:13,14,15,16,17,1,2,3,4,18,20,5,6,19,10,9,11,8,7,12,21,26,25,27,24,22,28,23/E:(3,4)/rA:59cCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;s25;s26;s27;/rC:3.2908,4.3814,0;4.2748,4.203,0;2.6431,3.6127,0;3.97,2.4948,0;4.6177,3.2636,0;2.9795,2.6655,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.9507,5.0589,0;6.413,1.9306,0;5.8456,-.5079,0;4.1401,-.2063,0;5.7765,4.0741,0;5.2541,1.12,0;5.6024,3.0894,0;5.4282,2.1047,0;5.0799,.1353,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.852,1.3271,0;3.1214,4.8519,0;4.5969,4.5854,0;2.1512,3.7019,0;4.1415,2.0252,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.0404,1.9719,0;5.4583,5.1459,0;6.4431,4.9718,0;6.0378,5.5512,0;6.5,2.4229,0;6.3259,1.4382,0;6.9053,1.8435,0;6.1672,-.125,0;5.524,-.8908,0;6.2285,-.8295,0;4.3108,-.6762,0;3.9693,.2637,0;3.6701,-.377,0;6.2689,3.9871,0;5.2842,4.1612,0;5.7464,1.0329,0;4.7617,1.2071,0;6.0948,3.0024,0;4.9359,2.1918,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI191140_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191140_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191140_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191140_p0.sdf