CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107055_p7 (7495)

Formula C₂₁H₂₈NO₃

MW 342.46

InChIKey FMCPCSGAJIHZSJ-JKSQHXASNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 3.0358

PSA 65.13

MR 104.395

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.07836

PM7_Total_Energy_ev -4023.72629

PM7_Electronic_Energy_ev -32975.21963

PM7_Dipole_Debye 2.751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.879

PM7_LUMO_Energy_ev -3.293

PM7_COSMO_Area_square_ang 371.49

PM7_COSMO_Volue_cubic_ang 440.47

PM7_Electron_Affinity_ev 3.293

PM7_Ionization_Energy_ev 11.879

PM7_Energy_Gap_ev 8.586

PM7_Global_Hardness_ev 4.293

PM7_Global_Softness_ev 0.23293733985557885

PM7_Chemical_Potential_ev -7.586

PM7_Electronigativity_ev 7.586

PM7_Back_Donation_Energy_ev -1.07325

PM7_Electrophilicity_ev 6.702468669927789

OPENEYE_Name 4-benzyl-1-[(1~{S},2~{S})-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]piperidin-1-ium-4-ol

SMILES c1ccc(cc1)CC2(CC[NH+](CC2)C(C)C(c3ccc(cc3)O)O)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]([C@@H]([N@@H+]1CC[C@@](CC1)(O)Cc1ccccc1)C)O

InChI 1/C21H27NO3/c1-16(20(24)18-7-9-19(23)10-8-18)22-13-11-21(25,12-14-22)15-17-5-3-2-4-6-17/h2-10,16,20,23-25H,11-15H2,1H3/p+1/fC21H28NO3/h22H/q+1

InChI_3D 1S/C21H27NO3/c1-16(20(24)18-7-9-19(23)10-8-18)22-13-11-21(25,12-14-22)15-17-5-3-2-4-6-17/h2-10,16,20,23-25H,11-15H2,1H3/p+1/t16-,20+/m0/s1

AuxInfo 1/1/N:18,1,2,3,4,5,6,7,8,9,13,14,15,16,19,21,10,11,12,20,17,22,23,25,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s13s14;;s10s17;s11;s18s20;s15s16s21;s12;s17;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s20;s21;s23;s24;s25;s22;/rC:3.0564,-3.6496,0;2.0719,-3.8252,0;3.4021,-2.7112,0;1.4265,-3.0545,0;2.7567,-1.9406,0;-2.0732,5.8177,0;-3.4001,4.6999,0;-2.7208,6.5865,0;-4.0477,5.4686,0;1.7656,-2.1083,0;-2.4161,4.8783,0;-3.7114,6.4158,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.3627,3.9931,0;1.1236,-1.3417,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-4.3557,7.1806,0;-1.1236,-1.3417,0;-2.5366,3.4692,0;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;.9343,-3.1423,0;2.9295,-1.4714,0;-1.5808,5.9048,0;-3.5695,4.2294,0;-2.5494,7.0562,0;-4.5397,5.3794,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.0406,3.6107,0;.0197,4.3152,0;-.6849,4.3754,0;.7402,-1.6627,0;1.5069,-1.0206,0;-1.3894,4.4357,0;-1.5099,3.0266,0;-4.1856,7.6508,0;-.9521,-1.8113,0;-2.4488,2.977,0;.3221,2.3928,0;

Duplicates CHEMBL107055_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107055_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107055_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107055_p7.sdf

Formula	C₂₁H₂₈NO₃
MW	342.46
InChIKey	FMCPCSGAJIHZSJ-JKSQHXASNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	3.0358
PSA	65.13
MR	104.395
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.07836
PM7_Total_Energy_ev	-4023.72629
PM7_Electronic_Energy_ev	-32975.21963
PM7_Dipole_Debye	2.751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.879
PM7_LUMO_Energy_ev	-3.293
PM7_COSMO_Area_square_ang	371.49
PM7_COSMO_Volue_cubic_ang	440.47
PM7_Electron_Affinity_ev	3.293
PM7_Ionization_Energy_ev	11.879
PM7_Energy_Gap_ev	8.586
PM7_Global_Hardness_ev	4.293
PM7_Global_Softness_ev	0.23293733985557885
PM7_Chemical_Potential_ev	-7.586
PM7_Electronigativity_ev	7.586
PM7_Back_Donation_Energy_ev	-1.07325
PM7_Electrophilicity_ev	6.702468669927789
OPENEYE_Name	4-benzyl-1-[(1~{S},2~{S})-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]piperidin-1-ium-4-ol
SMILES	c1ccc(cc1)CC2(CC[NH+](CC2)C(C)C(c3ccc(cc3)O)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]([C@@H]([N@@H+]1CC[C@@](CC1)(O)Cc1ccccc1)C)O
InChI	1/C21H27NO3/c1-16(20(24)18-7-9-19(23)10-8-18)22-13-11-21(25,12-14-22)15-17-5-3-2-4-6-17/h2-10,16,20,23-25H,11-15H2,1H3/p+1/fC21H28NO3/h22H/q+1
InChI_3D	1S/C21H27NO3/c1-16(20(24)18-7-9-19(23)10-8-18)22-13-11-21(25,12-14-22)15-17-5-3-2-4-6-17/h2-10,16,20,23-25H,11-15H2,1H3/p+1/t16-,20+/m0/s1
AuxInfo	1/1/N:18,1,2,3,4,5,6,7,8,9,13,14,15,16,19,21,10,11,12,20,17,22,23,25,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s13s14;;s10s17;s11;s18s20;s15s16s21;s12;s17;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s20;s21;s23;s24;s25;s22;/rC:3.0564,-3.6496,0;2.0719,-3.8252,0;3.4021,-2.7112,0;1.4265,-3.0545,0;2.7567,-1.9406,0;-2.0732,5.8177,0;-3.4001,4.6999,0;-2.7208,6.5865,0;-4.0477,5.4686,0;1.7656,-2.1083,0;-2.4161,4.8783,0;-3.7114,6.4158,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.3627,3.9931,0;1.1236,-1.3417,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-4.3557,7.1806,0;-1.1236,-1.3417,0;-2.5366,3.4692,0;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;.9343,-3.1423,0;2.9295,-1.4714,0;-1.5808,5.9048,0;-3.5695,4.2294,0;-2.5494,7.0562,0;-4.5397,5.3794,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.0406,3.6107,0;.0197,4.3152,0;-.6849,4.3754,0;.7402,-1.6627,0;1.5069,-1.0206,0;-1.3894,4.4357,0;-1.5099,3.0266,0;-4.1856,7.6508,0;-.9521,-1.8113,0;-2.4488,2.977,0;.3221,2.3928,0;
Duplicates	CHEMBL107055_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107055_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107055_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107055_p7.sdf