CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110437_s0_p0_t1 (11283)

Formula C₂₂H₃₃N₂O₂

MW 357.51

InChIKey NGNCVXKHLCELLP-HBBAWDRZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.38

logP 3.0534

PSA 49.83

MR 109.462

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.25283

PM7_Total_Energy_ev -4104.29783

PM7_Electronic_Energy_ev -34795.22103

PM7_Dipole_Debye 15.30073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.768

PM7_LUMO_Energy_ev -3.822

PM7_COSMO_Area_square_ang 411.53

PM7_COSMO_Volue_cubic_ang 474.6

PM7_Electron_Affinity_ev 3.822

PM7_Ionization_Energy_ev 9.768

PM7_Energy_Gap_ev 5.946

PM7_Global_Hardness_ev 2.973

PM7_Global_Softness_ev 0.3363605785401951

PM7_Chemical_Potential_ev -6.795

PM7_Electronigativity_ev 6.795

PM7_Back_Donation_Energy_ev -0.74325

PM7_Electrophilicity_ev 7.765224520686176

OPENEYE_Name (~{S})-benzyl-[5-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)pentyl]-ethyl-ammonium

SMILES c1ccc(cc1)C[NH+](CC)CCCCCn2c(c3c(c2O)CCCC3)O

Canonical_SMILES CC[N@H+](Cc1ccccc1)CCCCCn1c(O)c2c(c1O)CCCC2

InChI 1/C22H32N2O2/c1-2-23(17-18-11-5-3-6-12-18)15-9-4-10-16-24-21(25)19-13-7-8-14-20(19)22(24)26/h3,5-6,11-12,25-26H,2,4,7-10,13-17H2,1H3/p+1/fC22H33N2O2/h23H/q+1

InChI_3D 1S/C22H32N2O2/c1-2-23(17-18-11-5-3-6-12-18)15-9-4-10-16-24-21(25)19-13-7-8-14-20(19)22(24)26/h3,5-6,11-12,25-26H,2,4,7-10,13-17H2,1H3/p+1

AuxInfo 1/1/N:15,21,1,17,2,3,13,14,19,18,4,5,11,12,22,20,16,8,6,7,9,10,24,23,25,26/E:(5,6)(7,8)(11,12)(13,14)(19,20)(21,22)(25,26)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;d7;s6;s7;s11;s12s13;;s8;;s17;s17;s18;s15;s19;s9s10s20;s16s21s22;s9;s10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s26;/rC:.2751,4.4962,0;.7726,5.3638,0;.7727,3.6288,0;1.7778,5.3638,0;1.7779,3.6288,0;1.736,0,0;1.736,-1.0071,0;2.2855,4.4963,0;2.6938,.311,0;2.6938,-1.3184,0;.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;4.2854,6.4965,0;3.2855,4.4964,0;4.2857,1.4965,0;4.2857,.4965,0;4.2856,2.4965,0;4.2858,-.5035,0;4.2855,5.4965,0;4.2856,3.4965,0;3.2858,-.5036,0;4.2855,4.4965,0;3.0029,1.262,0;3.0028,-2.2695,0;-.2249,4.4962,0;.5219,5.7964,0;.5221,3.1961,0;2.0265,5.7976,0;2.0266,3.1951,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;3.7854,6.4964,0;4.2854,6.9965,0;4.7854,6.4965,0;3.2855,4.9964,0;3.2855,3.9964,0;3.7857,1.4964,0;4.7857,1.4965,0;4.7857,.4965,0;3.7857,.4964,0;3.7856,2.4964,0;4.7856,2.4965,0;4.2858,-1.0035,0;4.7858,-.5035,0;4.7855,5.4965,0;3.7855,5.4964,0;3.7856,3.4964,0;4.7856,3.4965,0;4.7855,4.4965,0;2.6683,1.6336,0;3.4918,-2.3735,0;

Duplicates CHEMBL110437_s0_p0_t1;CHEMBL110437_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110437_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110437_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110437_s0_p0_t1.sdf

Formula	C₂₂H₃₃N₂O₂
MW	357.51
InChIKey	NGNCVXKHLCELLP-HBBAWDRZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.38
logP	3.0534
PSA	49.83
MR	109.462
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.25283
PM7_Total_Energy_ev	-4104.29783
PM7_Electronic_Energy_ev	-34795.22103
PM7_Dipole_Debye	15.30073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.768
PM7_LUMO_Energy_ev	-3.822
PM7_COSMO_Area_square_ang	411.53
PM7_COSMO_Volue_cubic_ang	474.6
PM7_Electron_Affinity_ev	3.822
PM7_Ionization_Energy_ev	9.768
PM7_Energy_Gap_ev	5.946
PM7_Global_Hardness_ev	2.973
PM7_Global_Softness_ev	0.3363605785401951
PM7_Chemical_Potential_ev	-6.795
PM7_Electronigativity_ev	6.795
PM7_Back_Donation_Energy_ev	-0.74325
PM7_Electrophilicity_ev	7.765224520686176
OPENEYE_Name	(~{S})-benzyl-[5-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)pentyl]-ethyl-ammonium
SMILES	c1ccc(cc1)C[NH+](CC)CCCCCn2c(c3c(c2O)CCCC3)O
Canonical_SMILES	CC[N@H+](Cc1ccccc1)CCCCCn1c(O)c2c(c1O)CCCC2
InChI	1/C22H32N2O2/c1-2-23(17-18-11-5-3-6-12-18)15-9-4-10-16-24-21(25)19-13-7-8-14-20(19)22(24)26/h3,5-6,11-12,25-26H,2,4,7-10,13-17H2,1H3/p+1/fC22H33N2O2/h23H/q+1
InChI_3D	1S/C22H32N2O2/c1-2-23(17-18-11-5-3-6-12-18)15-9-4-10-16-24-21(25)19-13-7-8-14-20(19)22(24)26/h3,5-6,11-12,25-26H,2,4,7-10,13-17H2,1H3/p+1
AuxInfo	1/1/N:15,21,1,17,2,3,13,14,19,18,4,5,11,12,22,20,16,8,6,7,9,10,24,23,25,26/E:(5,6)(7,8)(11,12)(13,14)(19,20)(21,22)(25,26)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;d7;s6;s7;s11;s12s13;;s8;;s17;s17;s18;s15;s19;s9s10s20;s16s21s22;s9;s10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s26;/rC:.2751,4.4962,0;.7726,5.3638,0;.7727,3.6288,0;1.7778,5.3638,0;1.7779,3.6288,0;1.736,0,0;1.736,-1.0071,0;2.2855,4.4963,0;2.6938,.311,0;2.6938,-1.3184,0;.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;4.2854,6.4965,0;3.2855,4.4964,0;4.2857,1.4965,0;4.2857,.4965,0;4.2856,2.4965,0;4.2858,-.5035,0;4.2855,5.4965,0;4.2856,3.4965,0;3.2858,-.5036,0;4.2855,4.4965,0;3.0029,1.262,0;3.0028,-2.2695,0;-.2249,4.4962,0;.5219,5.7964,0;.5221,3.1961,0;2.0265,5.7976,0;2.0266,3.1951,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;3.7854,6.4964,0;4.2854,6.9965,0;4.7854,6.4965,0;3.2855,4.9964,0;3.2855,3.9964,0;3.7857,1.4964,0;4.7857,1.4965,0;4.7857,.4965,0;3.7857,.4964,0;3.7856,2.4964,0;4.7856,2.4965,0;4.2858,-1.0035,0;4.7858,-.5035,0;4.7855,5.4965,0;3.7855,5.4964,0;3.7856,3.4964,0;4.7856,3.4965,0;4.7855,4.4965,0;2.6683,1.6336,0;3.4918,-2.3735,0;
Duplicates	CHEMBL110437_s0_p0_t1;CHEMBL110437_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110437_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110437_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110437_s0_p0_t1.sdf