CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186175_s0_p0 (100724)

Formula C₂₂H₂₉NO₈

MW 435.47

InChIKey PCALHJGQCKATMK-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 0.8849

PSA 137.71

MR 111.432

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.67274

PM7_Total_Energy_ev -5641.45948

PM7_Electronic_Energy_ev -48980.63967

PM7_Dipole_Debye 1.41627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.492

PM7_LUMO_Energy_ev -0.636

PM7_COSMO_Area_square_ang 435.45

PM7_COSMO_Volue_cubic_ang 519.15

PM7_Electron_Affinity_ev 0.636

PM7_Ionization_Energy_ev 8.492

PM7_Energy_Gap_ev 7.856

PM7_Global_Hardness_ev 3.928

PM7_Global_Softness_ev 0.2545824847250509

PM7_Chemical_Potential_ev -4.564

PM7_Electronigativity_ev 4.564

PM7_Back_Donation_Energy_ev -0.982

PM7_Electrophilicity_ev 2.6514887983706723

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[(1~{S})-1-[(isopropylamino)methyl]-2-(1-naphthyloxy)ethoxy]tetrahydropyran-2-carboxylic acid

SMILES c1ccc2c(c1)cccc2OCC(CNC(C)C)OC3C(C(C(C(O3)C(=O)O)O)O)O

Canonical_SMILES CC(NC[C@H](O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)COc1cccc2c1cccc2)C

InChI 1/C22H29NO8/c1-12(2)23-10-14(11-29-16-9-5-7-13-6-3-4-8-15(13)16)30-22-19(26)17(24)18(25)20(31-22)21(27)28/h3-9,12,14,17-20,22-26H,10-11H2,1-2H3,(H,27,28)/f/h27H

InChI_3D 1S/C22H29NO8/c1-12(2)23-10-14(11-29-16-9-5-7-13-6-3-4-8-15(13)16)30-22-19(26)17(24)18(25)20(31-22)21(27)28/h3-9,12,14,17-20,22-26H,10-11H2,1-2H3,(H,27,28)/t14-,17-,18-,19+,20-,22+/m0/s1

AuxInfo 1/1/N:17,18,1,2,3,4,6,5,7,19,20,21,8,22,9,10,14,13,15,12,11,16,23,28,27,29,24,26,30,31,25/E:(1,2)(27,28)/F:17,18,1,2,3,4,6,5,7,19,20,21,8,22,9,10,14,13,15,12,11,16,23,28,27,29,26,24,30,31,25/E:(1,2)/rA:60cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;s11;s12;s13;s14;s15;;;;;s17s18;s19s20;s19s21;d11;s12s16;s11;s13;s14;s15;s10s20;s16s22;s1;s2;s3;s4;s5;s6;s7;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s26;s27;s28;s29;/rC:7.028,2.2886,0;6.2533,1.6472,0;4.8103,4.9637,0;6.8579,3.2745,0;5.3087,1.9919,0;5.7518,4.6124,0;4.0365,4.3214,0;5.9202,3.6266,0;5.1463,2.9843,0;4.2042,3.3277,0;-2.5903,1.1954,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.6573,6.0418,0;-1.473,4.8865,0;.6206,3.7251,0;2.4973,3.0337,0;-.4875,5.0563,0;1.5589,3.3794,0;-.3178,4.0708,0;-3.2346,1.9602,0;0,2.0104,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;3.4356,2.688,0;1.2132,2.441,0;7.4969,2.1151,0;6.3383,1.1545,0;4.7268,5.4567,0;7.2432,3.5933,0;4.9235,1.673,0;6.1369,4.9312,0;3.5677,4.4953,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-.1646,6.1267,0;-1.15,5.9569,0;-.7422,6.5345,0;-1.5579,5.3793,0;-1.3881,4.3938,0;-1.9657,4.8016,0;.4477,3.2559,0;.7934,4.1943,0;2.3244,2.5645,0;2.6701,3.5028,0;.0052,5.1412,0;1.7318,3.8485,0;-.702,3.7509,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI186175_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186175_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186175_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186175_s0_p0.sdf

Formula	C₂₂H₂₉NO₈
MW	435.47
InChIKey	PCALHJGQCKATMK-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	0.8849
PSA	137.71
MR	111.432
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.67274
PM7_Total_Energy_ev	-5641.45948
PM7_Electronic_Energy_ev	-48980.63967
PM7_Dipole_Debye	1.41627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.492
PM7_LUMO_Energy_ev	-0.636
PM7_COSMO_Area_square_ang	435.45
PM7_COSMO_Volue_cubic_ang	519.15
PM7_Electron_Affinity_ev	0.636
PM7_Ionization_Energy_ev	8.492
PM7_Energy_Gap_ev	7.856
PM7_Global_Hardness_ev	3.928
PM7_Global_Softness_ev	0.2545824847250509
PM7_Chemical_Potential_ev	-4.564
PM7_Electronigativity_ev	4.564
PM7_Back_Donation_Energy_ev	-0.982
PM7_Electrophilicity_ev	2.6514887983706723
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[(1~{S})-1-[(isopropylamino)methyl]-2-(1-naphthyloxy)ethoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1ccc2c(c1)cccc2OCC(CNC(C)C)OC3C(C(C(C(O3)C(=O)O)O)O)O
Canonical_SMILES	CC(NC[C@H](O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)COc1cccc2c1cccc2)C
InChI	1/C22H29NO8/c1-12(2)23-10-14(11-29-16-9-5-7-13-6-3-4-8-15(13)16)30-22-19(26)17(24)18(25)20(31-22)21(27)28/h3-9,12,14,17-20,22-26H,10-11H2,1-2H3,(H,27,28)/f/h27H
InChI_3D	1S/C22H29NO8/c1-12(2)23-10-14(11-29-16-9-5-7-13-6-3-4-8-15(13)16)30-22-19(26)17(24)18(25)20(31-22)21(27)28/h3-9,12,14,17-20,22-26H,10-11H2,1-2H3,(H,27,28)/t14-,17-,18-,19+,20-,22+/m0/s1
AuxInfo	1/1/N:17,18,1,2,3,4,6,5,7,19,20,21,8,22,9,10,14,13,15,12,11,16,23,28,27,29,24,26,30,31,25/E:(1,2)(27,28)/F:17,18,1,2,3,4,6,5,7,19,20,21,8,22,9,10,14,13,15,12,11,16,23,28,27,29,26,24,30,31,25/E:(1,2)/rA:60cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;s11;s12;s13;s14;s15;;;;;s17s18;s19s20;s19s21;d11;s12s16;s11;s13;s14;s15;s10s20;s16s22;s1;s2;s3;s4;s5;s6;s7;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s26;s27;s28;s29;/rC:7.028,2.2886,0;6.2533,1.6472,0;4.8103,4.9637,0;6.8579,3.2745,0;5.3087,1.9919,0;5.7518,4.6124,0;4.0365,4.3214,0;5.9202,3.6266,0;5.1463,2.9843,0;4.2042,3.3277,0;-2.5903,1.1954,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.6573,6.0418,0;-1.473,4.8865,0;.6206,3.7251,0;2.4973,3.0337,0;-.4875,5.0563,0;1.5589,3.3794,0;-.3178,4.0708,0;-3.2346,1.9602,0;0,2.0104,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;3.4356,2.688,0;1.2132,2.441,0;7.4969,2.1151,0;6.3383,1.1545,0;4.7268,5.4567,0;7.2432,3.5933,0;4.9235,1.673,0;6.1369,4.9312,0;3.5677,4.4953,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-.1646,6.1267,0;-1.15,5.9569,0;-.7422,6.5345,0;-1.5579,5.3793,0;-1.3881,4.3938,0;-1.9657,4.8016,0;.4477,3.2559,0;.7934,4.1943,0;2.3244,2.5645,0;2.6701,3.5028,0;.0052,5.1412,0;1.7318,3.8485,0;-.702,3.7509,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI186175_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186175_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186175_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186175_s0_p0.sdf