CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109537_s0_p0 (10248)

Formula C₂₂H₃₃NO₇

MW 423.51

InChIKey NTLCCVYGPOYMEB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 8

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 1.9411

PSA 87.64

MR 107.72

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.88934

PM7_Total_Energy_ev -5399.91046

PM7_Electronic_Energy_ev -49887.87276

PM7_Dipole_Debye 2.24073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.775

PM7_LUMO_Energy_ev 0.476

PM7_COSMO_Area_square_ang 421.86

PM7_COSMO_Volue_cubic_ang 527.33

PM7_Electron_Affinity_ev -0.476

PM7_Ionization_Energy_ev 8.775

PM7_Energy_Gap_ev 9.251

PM7_Global_Hardness_ev 4.6255

PM7_Global_Softness_ev 0.21619284401686303

PM7_Chemical_Potential_ev -4.1495

PM7_Electronigativity_ev 4.1495

PM7_Back_Donation_Energy_ev -1.156375

PM7_Electrophilicity_ev 1.8612420549129824

OPENEYE_Name (2~{S})-1-(benzylamino)-3-[[(1~{S},2~{S},6~{S},8~{R},9~{S})-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-8-yl]methoxy]propan-2-ol

SMILES c1ccc(cc1)CNCC(COCC2C3C(C4C(O2)OC(O4)(C)C)OC(O3)(C)C)O

Canonical_SMILES O[C@@H](CNCc1ccccc1)COC[C@H]1O[C@H]2OC(O[C@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C

InChI 1/C22H33NO7/c1-21(2)27-17-16(26-20-19(18(17)28-21)29-22(3,4)30-20)13-25-12-15(24)11-23-10-14-8-6-5-7-9-14/h5-9,15-20,23-24H,10-13H2,1-4H3

InChI_3D 1S/C22H33NO7/c1-21(2)27-17-16(26-20-19(18(17)28-21)29-22(3,4)30-20)13-25-12-15(24)11-23-10-14-8-6-5-7-9-14/h5-9,15-20,23-24H,10-13H2,1-4H3/t15-,16+,17-,18-,19-,20-/m0/s1

AuxInfo 1/0/N:14,15,16,17,1,2,3,4,5,18,20,21,19,6,22,10,8,7,9,11,12,13,23,29,30,27,25,24,26,28/E:(1,2)(3,4)(6,7)(8,9)/rA:63cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;;;s12;s12;s13;s13;s6;s10;;;s20s21;s18s20;s7s12;s8s12;s9s13;s10s11;s11s13;s22;s19s21;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s29;/rC:.3154,11.31,0;.491,10.3255,0;-.623,11.6557,0;-.2796,9.6801,0;-1.3936,11.0102,0;-1.2259,10.0192,0;-1.5959,.3392,0;-1.0917,1.2125,0;-2.6042,.3489,0;-1.5931,2.0865,0;-3.1084,1.2125,0;;-4.1854,.0047,0;1.7117,.3639,0;.309,-.9511,0;-4.7181,-1.6623,0;-5.1645,.2079,0;-1.9925,9.3771,0;-1.8954,3.8102,0;-2.5864,7.7501,0;-2.2409,5.7801,0;-2.4136,6.7651,0;-2.7591,8.735,0;-.9213,-.4101,0;-.1055,1.0028,0;-3.2698,-.3975,0;-2.6014,2.0865,0;-4.0855,.9998,0;-1.4287,6.9378,0;-2.0681,4.7952,0;.6987,11.6311,0;.9609,10.1548,0;-.7087,12.1483,0;-.1918,9.1879,0;-1.8628,11.1831,0;-1.8438,.7734,0;-.7972,1.6166,0;-2.4019,-.1084,0;-1.1229,2.2566,0;-3.4029,1.6166,0;1.6078,.853,0;1.8157,-.1252,0;2.2008,.4679,0;-.1665,-1.1056,0;.4635,-1.4266,0;.7845,-.7966,0;-4.2418,-1.8145,0;-5.1943,-1.5101,0;-4.8703,-2.1385,0;-5.2662,-.2816,0;-5.0629,.6975,0;-5.6541,.3096,0;-1.6714,8.9938,0;-2.3135,9.7604,0;-2.3879,3.7238,0;-1.4029,3.8966,0;-3.0789,7.6637,0;-2.0939,7.8364,0;-1.7484,5.8665,0;-2.7334,5.6938,0;-2.9061,6.6787,0;-3.2288,8.9065,0;-1.2572,7.4075,0;

Duplicates CHEMBL109537_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109537_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109537_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109537_s0_p0.sdf

Formula	C₂₂H₃₃NO₇
MW	423.51
InChIKey	NTLCCVYGPOYMEB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	8
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	1.9411
PSA	87.64
MR	107.72
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.88934
PM7_Total_Energy_ev	-5399.91046
PM7_Electronic_Energy_ev	-49887.87276
PM7_Dipole_Debye	2.24073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.775
PM7_LUMO_Energy_ev	0.476
PM7_COSMO_Area_square_ang	421.86
PM7_COSMO_Volue_cubic_ang	527.33
PM7_Electron_Affinity_ev	-0.476
PM7_Ionization_Energy_ev	8.775
PM7_Energy_Gap_ev	9.251
PM7_Global_Hardness_ev	4.6255
PM7_Global_Softness_ev	0.21619284401686303
PM7_Chemical_Potential_ev	-4.1495
PM7_Electronigativity_ev	4.1495
PM7_Back_Donation_Energy_ev	-1.156375
PM7_Electrophilicity_ev	1.8612420549129824
OPENEYE_Name	(2~{S})-1-(benzylamino)-3-[[(1~{S},2~{S},6~{S},8~{R},9~{S})-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-8-yl]methoxy]propan-2-ol
SMILES	c1ccc(cc1)CNCC(COCC2C3C(C4C(O2)OC(O4)(C)C)OC(O3)(C)C)O
Canonical_SMILES	O[C@@H](CNCc1ccccc1)COC[C@H]1O[C@H]2OC(O[C@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
InChI	1/C22H33NO7/c1-21(2)27-17-16(26-20-19(18(17)28-21)29-22(3,4)30-20)13-25-12-15(24)11-23-10-14-8-6-5-7-9-14/h5-9,15-20,23-24H,10-13H2,1-4H3
InChI_3D	1S/C22H33NO7/c1-21(2)27-17-16(26-20-19(18(17)28-21)29-22(3,4)30-20)13-25-12-15(24)11-23-10-14-8-6-5-7-9-14/h5-9,15-20,23-24H,10-13H2,1-4H3/t15-,16+,17-,18-,19-,20-/m0/s1
AuxInfo	1/0/N:14,15,16,17,1,2,3,4,5,18,20,21,19,6,22,10,8,7,9,11,12,13,23,29,30,27,25,24,26,28/E:(1,2)(3,4)(6,7)(8,9)/rA:63cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;;;s12;s12;s13;s13;s6;s10;;;s20s21;s18s20;s7s12;s8s12;s9s13;s10s11;s11s13;s22;s19s21;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s29;/rC:.3154,11.31,0;.491,10.3255,0;-.623,11.6557,0;-.2796,9.6801,0;-1.3936,11.0102,0;-1.2259,10.0192,0;-1.5959,.3392,0;-1.0917,1.2125,0;-2.6042,.3489,0;-1.5931,2.0865,0;-3.1084,1.2125,0;;-4.1854,.0047,0;1.7117,.3639,0;.309,-.9511,0;-4.7181,-1.6623,0;-5.1645,.2079,0;-1.9925,9.3771,0;-1.8954,3.8102,0;-2.5864,7.7501,0;-2.2409,5.7801,0;-2.4136,6.7651,0;-2.7591,8.735,0;-.9213,-.4101,0;-.1055,1.0028,0;-3.2698,-.3975,0;-2.6014,2.0865,0;-4.0855,.9998,0;-1.4287,6.9378,0;-2.0681,4.7952,0;.6987,11.6311,0;.9609,10.1548,0;-.7087,12.1483,0;-.1918,9.1879,0;-1.8628,11.1831,0;-1.8438,.7734,0;-.7972,1.6166,0;-2.4019,-.1084,0;-1.1229,2.2566,0;-3.4029,1.6166,0;1.6078,.853,0;1.8157,-.1252,0;2.2008,.4679,0;-.1665,-1.1056,0;.4635,-1.4266,0;.7845,-.7966,0;-4.2418,-1.8145,0;-5.1943,-1.5101,0;-4.8703,-2.1385,0;-5.2662,-.2816,0;-5.0629,.6975,0;-5.6541,.3096,0;-1.6714,8.9938,0;-2.3135,9.7604,0;-2.3879,3.7238,0;-1.4029,3.8966,0;-3.0789,7.6637,0;-2.0939,7.8364,0;-1.7484,5.8665,0;-2.7334,5.6938,0;-2.9061,6.6787,0;-3.2288,8.9065,0;-1.2572,7.4075,0;
Duplicates	CHEMBL109537_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109537_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109537_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109537_s0_p0.sdf