CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107104_p7 (7549)

Formula C₂₁H₂₈NO₃

MW 342.46

InChIKey PMWBAFMRBFMUHR-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 7

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 2.45

logP 3.2582

PSA 65.13

MR 104.399

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.54118

PM7_Total_Energy_ev -4023.57971

PM7_Electronic_Energy_ev -33346.34982

PM7_Dipole_Debye 3.81326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.963

PM7_LUMO_Energy_ev -3.466

PM7_COSMO_Area_square_ang 369.15

PM7_COSMO_Volue_cubic_ang 436.79

PM7_Electron_Affinity_ev 3.466

PM7_Ionization_Energy_ev 11.963

PM7_Energy_Gap_ev 8.497

PM7_Global_Hardness_ev 4.2485

PM7_Global_Softness_ev 0.23537719195010004

PM7_Chemical_Potential_ev -7.7145

PM7_Electronigativity_ev 7.7145

PM7_Back_Donation_Energy_ev -1.062125

PM7_Electrophilicity_ev 7.004061462869248

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

SMILES c1cc(ccc1C2(CC[NH+](CC2)C(C)C(c3ccc(cc3)O)O)O)C

Canonical_SMILES Cc1ccc(cc1)[C@]1(O)CC[N@@H+](CC1)[C@H]([C@H](c1ccc(cc1)O)O)C

InChI 1/C21H27NO3/c1-15-3-7-18(8-4-15)21(25)11-13-22(14-12-21)16(2)20(24)17-5-9-19(23)10-6-17/h3-10,16,20,23-25H,11-14H2,1-2H3/p+1/fC21H28NO3/h22H/q+1

InChI_3D 1S/C21H27NO3/c1-15-3-7-18(8-4-15)21(25)11-13-22(14-12-21)16(2)20(24)17-5-9-19(23)10-6-17/h3-10,16,20,23-25H,11-14H2,1-2H3/p+1/t16-,20+/m0/s1

AuxInfo 1/1/N:18,19,3,4,5,6,1,2,7,8,13,14,15,16,10,21,11,9,12,20,17,22,23,25,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s9s13s14;s10;;s11;s19s20;s15s16s21;s12;s17;s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s21;s23;s24;s25;s22;/rC:2.1081,-1.1661,0;.7779,-2.2801,0;2.7535,-1.9368,0;1.4233,-3.0507,0;-2.0732,5.8177,0;-3.4001,4.6999,0;-2.7208,6.5865,0;-4.0477,5.4686,0;1.1236,-1.3417,0;2.4144,-2.883,0;-2.4161,4.8783,0;-3.7114,6.4158,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.0564,-3.6496,0;-.3627,3.9931,0;-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;2.2789,-.6962,0;.2853,-2.3657,0;3.2457,-1.849,0;1.2505,-3.5199,0;-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;2.6731,-3.9707,0;3.4397,-3.3286,0;3.3774,-4.033,0;-.0406,3.6107,0;.0197,4.3152,0;-.6849,4.3754,0;-1.3894,4.4357,0;-1.5099,3.0266,0;-4.1856,7.6508,0;-1.6161,-1.2553,0;-2.4488,2.977,0;.3221,2.3928,0;

Duplicates CHEMBL107104_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107104_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107104_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107104_p7.sdf

Formula	C₂₁H₂₈NO₃
MW	342.46
InChIKey	PMWBAFMRBFMUHR-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	7
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	2.45
logP	3.2582
PSA	65.13
MR	104.399
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.54118
PM7_Total_Energy_ev	-4023.57971
PM7_Electronic_Energy_ev	-33346.34982
PM7_Dipole_Debye	3.81326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.963
PM7_LUMO_Energy_ev	-3.466
PM7_COSMO_Area_square_ang	369.15
PM7_COSMO_Volue_cubic_ang	436.79
PM7_Electron_Affinity_ev	3.466
PM7_Ionization_Energy_ev	11.963
PM7_Energy_Gap_ev	8.497
PM7_Global_Hardness_ev	4.2485
PM7_Global_Softness_ev	0.23537719195010004
PM7_Chemical_Potential_ev	-7.7145
PM7_Electronigativity_ev	7.7145
PM7_Back_Donation_Energy_ev	-1.062125
PM7_Electrophilicity_ev	7.004061462869248
OPENEYE_Name	1-[(1~{S},2~{S})-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]-4-(p-tolyl)piperidin-1-ium-4-ol
SMILES	c1cc(ccc1C2(CC[NH+](CC2)C(C)C(c3ccc(cc3)O)O)O)C
Canonical_SMILES	Cc1ccc(cc1)[C@]1(O)CC[N@@H+](CC1)[C@H]([C@H](c1ccc(cc1)O)O)C
InChI	1/C21H27NO3/c1-15-3-7-18(8-4-15)21(25)11-13-22(14-12-21)16(2)20(24)17-5-9-19(23)10-6-17/h3-10,16,20,23-25H,11-14H2,1-2H3/p+1/fC21H28NO3/h22H/q+1
InChI_3D	1S/C21H27NO3/c1-15-3-7-18(8-4-15)21(25)11-13-22(14-12-21)16(2)20(24)17-5-9-19(23)10-6-17/h3-10,16,20,23-25H,11-14H2,1-2H3/p+1/t16-,20+/m0/s1
AuxInfo	1/1/N:18,19,3,4,5,6,1,2,7,8,13,14,15,16,10,21,11,9,12,20,17,22,23,25,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s9s13s14;s10;;s11;s19s20;s15s16s21;s12;s17;s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s21;s23;s24;s25;s22;/rC:2.1081,-1.1661,0;.7779,-2.2801,0;2.7535,-1.9368,0;1.4233,-3.0507,0;-2.0732,5.8177,0;-3.4001,4.6999,0;-2.7208,6.5865,0;-4.0477,5.4686,0;1.1236,-1.3417,0;2.4144,-2.883,0;-2.4161,4.8783,0;-3.7114,6.4158,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.0564,-3.6496,0;-.3627,3.9931,0;-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;2.2789,-.6962,0;.2853,-2.3657,0;3.2457,-1.849,0;1.2505,-3.5199,0;-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;2.6731,-3.9707,0;3.4397,-3.3286,0;3.3774,-4.033,0;-.0406,3.6107,0;.0197,4.3152,0;-.6849,4.3754,0;-1.3894,4.4357,0;-1.5099,3.0266,0;-4.1856,7.6508,0;-1.6161,-1.2553,0;-2.4488,2.977,0;.3221,2.3928,0;
Duplicates	CHEMBL107104_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107104_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107104_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107104_p7.sdf