CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102997_s0 (3103)

Formula C₂₁H₂₇NO₉

MW 437.45

InChIKey NQOWZGJHEMTLMB-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 1.3569

PSA 125.08

MR 104

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -308.04182

PM7_Total_Energy_ev -5785.90527

PM7_Electronic_Energy_ev -51787.43371

PM7_Dipole_Debye 3.54949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.02

PM7_LUMO_Energy_ev -0.685

PM7_COSMO_Area_square_ang 411.35

PM7_COSMO_Volue_cubic_ang 503.44

PM7_Electron_Affinity_ev 0.685

PM7_Ionization_Energy_ev 10.02

PM7_Energy_Gap_ev 9.335

PM7_Global_Hardness_ev 4.6675

PM7_Global_Softness_ev 0.21424745581146223

PM7_Chemical_Potential_ev -5.3525

PM7_Electronigativity_ev 5.3525

PM7_Back_Donation_Energy_ev -1.166875

PM7_Electrophilicity_ev 3.0690151312265668

OPENEYE_Name [(5~{R},6~{S},7~{R},8~{R})-6-hydroxy-7-methoxy-2,2-dimethyl-6-[(2~{S})-2-methyloxiran-2-yl]-1,3,10-trioxaspiro[4.5]decan-8-yl] ~{N}-benzoylcarbamate

SMILES c1ccc(cc1)C(=O)NC(=O)OC2COC3(COC(O3)(C)C)C(C2OC)(C4(CO4)C)O

Canonical_SMILES CO[C@@H]1[C@@H](CO[C@]2([C@@]1(O)[C@]1(C)CO1)COC(O2)(C)C)OC(=O)NC(=O)c1ccccc1

InChI 1/C21H27NO9/c1-18(2)28-12-20(31-18)21(25,19(3)11-29-19)15(26-4)14(10-27-20)30-17(24)22-16(23)13-8-6-5-7-9-13/h5-9,14-15,25H,10-12H2,1-4H3,(H,22,23,24)/f/h22H

InChI_3D 1S/C21H27NO9/c1-18(2)28-12-20(31-18)21(25,19(3)11-29-19)15(26-4)14(10-27-20)30-17(24)22-16(23)13-8-6-5-7-9-13/h5-9,14-15,25H,10-12H2,1-4H3,(H,22,23,24)/t14-,15-,19+,20-,21+/m1/s1

AuxInfo 1/1/N:19,20,18,21,1,2,3,4,5,9,10,11,6,12,13,7,8,17,15,16,14,22,23,24,29,31,26,27,25,30,28/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;;s9;s12;s13;s10s14;s11s14;;s15;s17;s17;;s7s8;d7;d8;s10s15;s9s16;s11s17;s16s17;s14;s8s12;s13s21;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s29;/rC:-6.2844,-3.0346,0;-5.3448,-3.377,0;-6.4634,-2.0507,0;-4.5765,-2.7289,0;-5.6951,-1.4026,0;-4.7477,-1.7384,0;-3.9832,-1.0937,0;-2.2783,-.7886,0;.5073,-.869,0;1.3887,3.5831,0;2.6088,.8144,0;;.5073,.8746,0;1.5163,.8746,0;1.2146,2.5984,0;2.0197,-.0049,0;3.575,-.5016,0;-.5354,2.5999,0;5.3145,-.31,0;3.7878,-1.4787,0;-2.0756,1.8186,0;-3.0427,-1.4334,0;-4.1594,-.1094,0;-2.4544,.1957,0;2.1566,2.9395,0;1.5163,-.869,0;3.57,.5074,0;2.617,-.8182,0;3.1623,1.469,0;-1.3377,-1.1283,0;-1.1364,1.4753,0;-6.6666,-3.357,0;-5.2575,-3.8693,0;-6.934,-1.8816,0;-4.1067,-2.9001,0;-5.7846,-.9107,0;.5949,-1.3613,0;.038,-1.0415,0;.9189,3.7542,0;1.6386,4.0162,0;2.1746,1.0622,0;2.8099,1.2722,0;-.3831,.3213,0;.5945,1.3669,0;-.5359,2.0999,0;-.535,3.0999,0;-1.0354,2.6004,0;5.2597,.187,0;5.3692,-.807,0;5.8115,-.2553,0;4.2763,-1.3723,0;3.2993,-1.5851,0;3.8942,-1.9672,0;-2.2472,1.349,0;-1.904,2.2882,0;-2.5452,1.9903,0;-2.9546,-1.9255,0;3.2503,1.9612,0;

Duplicates CHEMBL102997_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102997_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102997_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102997_s0.sdf

Formula	C₂₁H₂₇NO₉
MW	437.45
InChIKey	NQOWZGJHEMTLMB-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	1.3569
PSA	125.08
MR	104
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-308.04182
PM7_Total_Energy_ev	-5785.90527
PM7_Electronic_Energy_ev	-51787.43371
PM7_Dipole_Debye	3.54949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.02
PM7_LUMO_Energy_ev	-0.685
PM7_COSMO_Area_square_ang	411.35
PM7_COSMO_Volue_cubic_ang	503.44
PM7_Electron_Affinity_ev	0.685
PM7_Ionization_Energy_ev	10.02
PM7_Energy_Gap_ev	9.335
PM7_Global_Hardness_ev	4.6675
PM7_Global_Softness_ev	0.21424745581146223
PM7_Chemical_Potential_ev	-5.3525
PM7_Electronigativity_ev	5.3525
PM7_Back_Donation_Energy_ev	-1.166875
PM7_Electrophilicity_ev	3.0690151312265668
OPENEYE_Name	[(5~{R},6~{S},7~{R},8~{R})-6-hydroxy-7-methoxy-2,2-dimethyl-6-[(2~{S})-2-methyloxiran-2-yl]-1,3,10-trioxaspiro[4.5]decan-8-yl] ~{N}-benzoylcarbamate
SMILES	c1ccc(cc1)C(=O)NC(=O)OC2COC3(COC(O3)(C)C)C(C2OC)(C4(CO4)C)O
Canonical_SMILES	CO[C@@H]1[C@@H](CO[C@]2([C@@]1(O)[C@]1(C)CO1)COC(O2)(C)C)OC(=O)NC(=O)c1ccccc1
InChI	1/C21H27NO9/c1-18(2)28-12-20(31-18)21(25,19(3)11-29-19)15(26-4)14(10-27-20)30-17(24)22-16(23)13-8-6-5-7-9-13/h5-9,14-15,25H,10-12H2,1-4H3,(H,22,23,24)/f/h22H
InChI_3D	1S/C21H27NO9/c1-18(2)28-12-20(31-18)21(25,19(3)11-29-19)15(26-4)14(10-27-20)30-17(24)22-16(23)13-8-6-5-7-9-13/h5-9,14-15,25H,10-12H2,1-4H3,(H,22,23,24)/t14-,15-,19+,20-,21+/m1/s1
AuxInfo	1/1/N:19,20,18,21,1,2,3,4,5,9,10,11,6,12,13,7,8,17,15,16,14,22,23,24,29,31,26,27,25,30,28/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;;s9;s12;s13;s10s14;s11s14;;s15;s17;s17;;s7s8;d7;d8;s10s15;s9s16;s11s17;s16s17;s14;s8s12;s13s21;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s29;/rC:-6.2844,-3.0346,0;-5.3448,-3.377,0;-6.4634,-2.0507,0;-4.5765,-2.7289,0;-5.6951,-1.4026,0;-4.7477,-1.7384,0;-3.9832,-1.0937,0;-2.2783,-.7886,0;.5073,-.869,0;1.3887,3.5831,0;2.6088,.8144,0;;.5073,.8746,0;1.5163,.8746,0;1.2146,2.5984,0;2.0197,-.0049,0;3.575,-.5016,0;-.5354,2.5999,0;5.3145,-.31,0;3.7878,-1.4787,0;-2.0756,1.8186,0;-3.0427,-1.4334,0;-4.1594,-.1094,0;-2.4544,.1957,0;2.1566,2.9395,0;1.5163,-.869,0;3.57,.5074,0;2.617,-.8182,0;3.1623,1.469,0;-1.3377,-1.1283,0;-1.1364,1.4753,0;-6.6666,-3.357,0;-5.2575,-3.8693,0;-6.934,-1.8816,0;-4.1067,-2.9001,0;-5.7846,-.9107,0;.5949,-1.3613,0;.038,-1.0415,0;.9189,3.7542,0;1.6386,4.0162,0;2.1746,1.0622,0;2.8099,1.2722,0;-.3831,.3213,0;.5945,1.3669,0;-.5359,2.0999,0;-.535,3.0999,0;-1.0354,2.6004,0;5.2597,.187,0;5.3692,-.807,0;5.8115,-.2553,0;4.2763,-1.3723,0;3.2993,-1.5851,0;3.8942,-1.9672,0;-2.2472,1.349,0;-1.904,2.2882,0;-2.5452,1.9903,0;-2.9546,-1.9255,0;3.2503,1.9612,0;
Duplicates	CHEMBL102997_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102997_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102997_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102997_s0.sdf