CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109537_s0_p7 (10249)

Formula C₂₂H₃₄NO₇

MW 424.51

InChIKey NTLCCVYGPOYMEB-QYZOVLMJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 8

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 0.524

PSA 92.22

MR 108.978

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.8189

PM7_Total_Energy_ev -5408.09164

PM7_Electronic_Energy_ev -53180.95424

PM7_Dipole_Debye 7.39281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.4

PM7_LUMO_Energy_ev -3.417

PM7_COSMO_Area_square_ang 393.19

PM7_COSMO_Volue_cubic_ang 520.67

PM7_Electron_Affinity_ev 3.417

PM7_Ionization_Energy_ev 12.4

PM7_Energy_Gap_ev 8.983

PM7_Global_Hardness_ev 4.4915

PM7_Global_Softness_ev 0.22264276967605476

PM7_Chemical_Potential_ev -7.9085

PM7_Electronigativity_ev 7.9085

PM7_Back_Donation_Energy_ev -1.122875

PM7_Electrophilicity_ev 6.962526132695091

OPENEYE_Name benzyl-[(2~{S})-2-hydroxy-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]propyl]ammonium

SMILES c1ccc(cc1)C[NH2+]CC(COCC2C3C(C4C(O2)OC(O4)(C)C)OC(O3)(C)C)O

Canonical_SMILES O[C@@H](C[NH2+]Cc1ccccc1)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/p+1/fC22H34NO7/h23H/q+1

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/p+1/t15-,16+,17-,18-,19-,20-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-3.4519,12.6851,0;-2.5115,12.345,0;-4.2204,12.0453,0;-2.3379,11.3549,0;-4.0468,11.0552,0;-3.1046,10.705,0;-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;-2.9319,9.72,0;-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;-3.5383,13.1776,0;-2.1286,12.6666,0;-4.6899,12.2174,0;-1.8677,11.1848,0;-4.431,10.7353,0;-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;-2.4394,9.8064,0;-3.4243,9.6336,0;-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;-2.2666,8.8214,0;-1.2572,7.4075,0;-3.2516,8.6487,0;

Duplicates CHEMBL109537_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109537_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109537_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109537_s0_p7.sdf

Formula	C₂₂H₃₄NO₇
MW	424.51
InChIKey	NTLCCVYGPOYMEB-QYZOVLMJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	8
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	0.524
PSA	92.22
MR	108.978
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.8189
PM7_Total_Energy_ev	-5408.09164
PM7_Electronic_Energy_ev	-53180.95424
PM7_Dipole_Debye	7.39281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.4
PM7_LUMO_Energy_ev	-3.417
PM7_COSMO_Area_square_ang	393.19
PM7_COSMO_Volue_cubic_ang	520.67
PM7_Electron_Affinity_ev	3.417
PM7_Ionization_Energy_ev	12.4
PM7_Energy_Gap_ev	8.983
PM7_Global_Hardness_ev	4.4915
PM7_Global_Softness_ev	0.22264276967605476
PM7_Chemical_Potential_ev	-7.9085
PM7_Electronigativity_ev	7.9085
PM7_Back_Donation_Energy_ev	-1.122875
PM7_Electrophilicity_ev	6.962526132695091
OPENEYE_Name	benzyl-[(2~{S})-2-hydroxy-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]propyl]ammonium
SMILES	c1ccc(cc1)C[NH2+]CC(COCC2C3C(C4C(O2)OC(O4)(C)C)OC(O3)(C)C)O
Canonical_SMILES	O[C@@H](C[NH2+]Cc1ccccc1)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/p+1/fC22H34NO7/h23H/q+1
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/p+1/t15-,16+,17-,18-,19-,20-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-3.4519,12.6851,0;-2.5115,12.345,0;-4.2204,12.0453,0;-2.3379,11.3549,0;-4.0468,11.0552,0;-3.1046,10.705,0;-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;-2.9319,9.72,0;-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;-3.5383,13.1776,0;-2.1286,12.6666,0;-4.6899,12.2174,0;-1.8677,11.1848,0;-4.431,10.7353,0;-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;-2.4394,9.8064,0;-3.4243,9.6336,0;-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;-2.2666,8.8214,0;-1.2572,7.4075,0;-3.2516,8.6487,0;
Duplicates	CHEMBL109537_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109537_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109537_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109537_s0_p7.sdf