CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106970_s0_p7 (7405)

Formula C₂₁H₂₈NO

MW 310.46

InChIKey CLOYGOHFEGFPSR-OMMDDOQGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 4.43

PSA 24.67

MR 102.034

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.19198

PM7_Total_Energy_ev -3432.96154

PM7_Electronic_Energy_ev -27523.94018

PM7_Dipole_Debye 4.8312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.761

PM7_LUMO_Energy_ev -3.488

PM7_COSMO_Area_square_ang 362.45

PM7_COSMO_Volue_cubic_ang 421.16

PM7_Electron_Affinity_ev 3.488

PM7_Ionization_Energy_ev 11.761

PM7_Energy_Gap_ev 8.273

PM7_Global_Hardness_ev 4.1365

PM7_Global_Softness_ev 0.24175027196905596

PM7_Chemical_Potential_ev -7.6245

PM7_Electronigativity_ev 7.6245

PM7_Back_Donation_Energy_ev -1.034125

PM7_Electrophilicity_ev 7.02683431040735

OPENEYE_Name 4-[(2~{R})-2-(4-benzylpiperidin-1-ium-1-yl)propyl]phenol

SMILES c1ccc(cc1)CC2CC[NH+](CC2)C(C)Cc3ccc(cc3)O

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

InChI 1/C21H27NO/c1-17(15-19-7-9-21(23)10-8-19)22-13-11-20(12-14-22)16-18-5-3-2-4-6-18/h2-10,17,20,23H,11-16H2,1H3/p+1/fC21H28NO/h22H/q+1

InChI_3D 1S/C21H27NO/c1-17(15-19-7-9-21(23)10-8-19)22-13-11-20(12-14-22)16-18-5-3-2-4-6-18/h2-10,17,20,23H,11-16H2,1H3/p+1/t17-/m1/s1

AuxInfo 1/1/N:18,1,2,3,4,5,6,7,8,9,13,14,15,16,20,19,21,10,11,17,12,22,23/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s13s14;;s10s17;s11;s18s20;s15s16s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s23;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;1.3414,4.2944,0;.2236,5.6213,0;2.1102,4.9421,0;.9924,6.269,0;1.7656,-2.1083,0;.402,4.6373,0;1.9396,5.9326,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;1.1236,-1.3417,0;-.3627,3.9931,0;-1.1275,3.3488,0;0,2.0104,0;2.7043,6.5769,0;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;.9343,-3.1423,0;2.9295,-1.4714,0;1.4285,3.8021,0;-.2468,5.7907,0;2.5799,4.7706,0;.9031,6.7609,0;-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;-.321,-.3833,0;-1.3894,4.4357,0;-2.094,4.4959,0;-2.1542,3.7914,0;.7402,-1.6627,0;1.5069,-1.0206,0;-.6849,4.3754,0;-.0406,3.6107,0;-1.5099,3.0266,0;3.1745,6.4068,0;.3221,2.3928,0;

Duplicates CHEMBL106970_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106970_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106970_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106970_s0_p7.sdf

Formula	C₂₁H₂₈NO
MW	310.46
InChIKey	CLOYGOHFEGFPSR-OMMDDOQGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	4.43
PSA	24.67
MR	102.034
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.19198
PM7_Total_Energy_ev	-3432.96154
PM7_Electronic_Energy_ev	-27523.94018
PM7_Dipole_Debye	4.8312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.761
PM7_LUMO_Energy_ev	-3.488
PM7_COSMO_Area_square_ang	362.45
PM7_COSMO_Volue_cubic_ang	421.16
PM7_Electron_Affinity_ev	3.488
PM7_Ionization_Energy_ev	11.761
PM7_Energy_Gap_ev	8.273
PM7_Global_Hardness_ev	4.1365
PM7_Global_Softness_ev	0.24175027196905596
PM7_Chemical_Potential_ev	-7.6245
PM7_Electronigativity_ev	7.6245
PM7_Back_Donation_Energy_ev	-1.034125
PM7_Electrophilicity_ev	7.02683431040735
OPENEYE_Name	4-[(2~{R})-2-(4-benzylpiperidin-1-ium-1-yl)propyl]phenol
SMILES	c1ccc(cc1)CC2CC[NH+](CC2)C(C)Cc3ccc(cc3)O
Canonical_SMILES	Oc1ccc(cc1)C[C@H]([N@@H+]1CC[C@H](CC1)Cc1ccccc1)C
InChI	1/C21H27NO/c1-17(15-19-7-9-21(23)10-8-19)22-13-11-20(12-14-22)16-18-5-3-2-4-6-18/h2-10,17,20,23H,11-16H2,1H3/p+1/fC21H28NO/h22H/q+1
InChI_3D	1S/C21H27NO/c1-17(15-19-7-9-21(23)10-8-19)22-13-11-20(12-14-22)16-18-5-3-2-4-6-18/h2-10,17,20,23H,11-16H2,1H3/p+1/t17-/m1/s1
AuxInfo	1/1/N:18,1,2,3,4,5,6,7,8,9,13,14,15,16,20,19,21,10,11,17,12,22,23/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s13s14;;s10s17;s11;s18s20;s15s16s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s23;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;1.3414,4.2944,0;.2236,5.6213,0;2.1102,4.9421,0;.9924,6.269,0;1.7656,-2.1083,0;.402,4.6373,0;1.9396,5.9326,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;1.1236,-1.3417,0;-.3627,3.9931,0;-1.1275,3.3488,0;0,2.0104,0;2.7043,6.5769,0;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;.9343,-3.1423,0;2.9295,-1.4714,0;1.4285,3.8021,0;-.2468,5.7907,0;2.5799,4.7706,0;.9031,6.7609,0;-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;-.321,-.3833,0;-1.3894,4.4357,0;-2.094,4.4959,0;-2.1542,3.7914,0;.7402,-1.6627,0;1.5069,-1.0206,0;-.6849,4.3754,0;-.0406,3.6107,0;-1.5099,3.0266,0;3.1745,6.4068,0;.3221,2.3928,0;
Duplicates	CHEMBL106970_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106970_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106970_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106970_s0_p7.sdf