CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182907_s0 (97827)

Formula C₁₈H₂₇NO₆

MW 353.41

InChIKey NZLBBWKRFWAHOK-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 0.9135

PSA 108.25

MR 91.4281

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.10948

PM7_Total_Energy_ev -4533.74796

PM7_Electronic_Energy_ev -36115.01331

PM7_Dipole_Debye 4.56734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.075

PM7_LUMO_Energy_ev 0.097

PM7_COSMO_Area_square_ang 374.17

PM7_COSMO_Volue_cubic_ang 430.93

PM7_Electron_Affinity_ev -0.097

PM7_Ionization_Energy_ev 9.075

PM7_Energy_Gap_ev 9.172

PM7_Global_Hardness_ev 4.586

PM7_Global_Softness_ev 0.21805494984736154

PM7_Chemical_Potential_ev -4.489

PM7_Electronigativity_ev 4.489

PM7_Back_Donation_Energy_ev -1.1465

PM7_Electrophilicity_ev 2.1970258395115567

OPENEYE_Name ~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(1~{R})-1-methylpropyl]phenoxy]tetrahydropyran-3-yl]acetamide

SMILES c1cc(ccc1C(C)CC)OC2C(C(C(C(O2)CO)O)O)NC(=O)C

Canonical_SMILES CC[C@H](c1ccc(cc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)C

InChI 1/C18H27NO6/c1-4-10(2)12-5-7-13(8-6-12)24-18-15(19-11(3)21)17(23)16(22)14(9-20)25-18/h5-8,10,14-18,20,22-23H,4,9H2,1-3H3,(H,19,21)/f/h19H

InChI_3D 1S/C18H27NO6/c1-4-10(2)12-5-7-13(8-6-12)24-18-15(19-11(3)21)17(23)16(22)14(9-20)25-18/h5-8,10,14-18,20,22-23H,4,9H2,1-3H3,(H,19,21)/t10-,14-,15-,16-,17-,18-/m1/s1

AuxInfo 1/1/N:14,15,13,17,1,2,3,4,16,18,7,5,6,11,8,10,9,12,19,24,20,23,22,25,21/E:(5,6)(7,8)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s9;s10;s8;s7;;;s11;s14;s5s15s17;s7s8;d7;s11s12;s9;s10;s16;s6s12;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s22;s23;s24;/rC:-2.8076,3.8079,0;-4.1345,2.69,0;-2.1599,3.0391,0;-3.4868,1.9212,0;-3.7915,3.6294,0;-2.4963,2.0919,0;-2.4473,-1.3237,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.0916,-.5589,0;-5.9654,3.1056,0;-3.6711,5.0385,0;1.4725,3.1448,0;-5.2006,3.7499,0;-4.4358,4.3942,0;-1.4629,-1.1481,0;-2.7875,-2.264,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-1.852,1.3271,0;-2.6382,4.2783,0;-4.6268,2.6029,0;-1.6679,3.1283,0;-3.6583,1.4516,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;-6.2875,3.488,0;-5.6432,2.7232,0;-6.3478,2.7835,0;-3.3489,4.6561,0;-3.9932,5.4209,0;-3.2887,5.3606,0;1.0033,3.3177,0;1.9417,2.9719,0;-4.8785,3.3675,0;-5.5228,4.1323,0;-4.758,4.7766,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;

Duplicates ChEBI182907_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182907_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182907_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182907_s0.sdf

Formula	C₁₈H₂₇NO₆
MW	353.41
InChIKey	NZLBBWKRFWAHOK-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	0.9135
PSA	108.25
MR	91.4281
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.10948
PM7_Total_Energy_ev	-4533.74796
PM7_Electronic_Energy_ev	-36115.01331
PM7_Dipole_Debye	4.56734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.075
PM7_LUMO_Energy_ev	0.097
PM7_COSMO_Area_square_ang	374.17
PM7_COSMO_Volue_cubic_ang	430.93
PM7_Electron_Affinity_ev	-0.097
PM7_Ionization_Energy_ev	9.075
PM7_Energy_Gap_ev	9.172
PM7_Global_Hardness_ev	4.586
PM7_Global_Softness_ev	0.21805494984736154
PM7_Chemical_Potential_ev	-4.489
PM7_Electronigativity_ev	4.489
PM7_Back_Donation_Energy_ev	-1.1465
PM7_Electrophilicity_ev	2.1970258395115567
OPENEYE_Name	~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(1~{R})-1-methylpropyl]phenoxy]tetrahydropyran-3-yl]acetamide
SMILES	c1cc(ccc1C(C)CC)OC2C(C(C(C(O2)CO)O)O)NC(=O)C
Canonical_SMILES	CC[C@H](c1ccc(cc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)C
InChI	1/C18H27NO6/c1-4-10(2)12-5-7-13(8-6-12)24-18-15(19-11(3)21)17(23)16(22)14(9-20)25-18/h5-8,10,14-18,20,22-23H,4,9H2,1-3H3,(H,19,21)/f/h19H
InChI_3D	1S/C18H27NO6/c1-4-10(2)12-5-7-13(8-6-12)24-18-15(19-11(3)21)17(23)16(22)14(9-20)25-18/h5-8,10,14-18,20,22-23H,4,9H2,1-3H3,(H,19,21)/t10-,14-,15-,16-,17-,18-/m1/s1
AuxInfo	1/1/N:14,15,13,17,1,2,3,4,16,18,7,5,6,11,8,10,9,12,19,24,20,23,22,25,21/E:(5,6)(7,8)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s9;s10;s8;s7;;;s11;s14;s5s15s17;s7s8;d7;s11s12;s9;s10;s16;s6s12;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s22;s23;s24;/rC:-2.8076,3.8079,0;-4.1345,2.69,0;-2.1599,3.0391,0;-3.4868,1.9212,0;-3.7915,3.6294,0;-2.4963,2.0919,0;-2.4473,-1.3237,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.0916,-.5589,0;-5.9654,3.1056,0;-3.6711,5.0385,0;1.4725,3.1448,0;-5.2006,3.7499,0;-4.4358,4.3942,0;-1.4629,-1.1481,0;-2.7875,-2.264,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-1.852,1.3271,0;-2.6382,4.2783,0;-4.6268,2.6029,0;-1.6679,3.1283,0;-3.6583,1.4516,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;-6.2875,3.488,0;-5.6432,2.7232,0;-6.3478,2.7835,0;-3.3489,4.6561,0;-3.9932,5.4209,0;-3.2887,5.3606,0;1.0033,3.3177,0;1.9417,2.9719,0;-4.8785,3.3675,0;-5.5228,4.1323,0;-4.758,4.7766,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;
Duplicates	ChEBI182907_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182907_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182907_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182907_s0.sdf