CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08954_s0_p7 (8576)

Formula C₂₁H₂₈NO₂

MW 326.46

InChIKey UYNVMODNBIQBMV-AHJNVGOKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 3.9209

PSA 44.9

MR 103.196

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.66787

PM7_Total_Energy_ev -3728.14651

PM7_Electronic_Energy_ev -31073.77954

PM7_Dipole_Debye 5.81347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.867

PM7_LUMO_Energy_ev -3.539

PM7_COSMO_Area_square_ang 359.45

PM7_COSMO_Volue_cubic_ang 434.29

PM7_Electron_Affinity_ev 3.539

PM7_Ionization_Energy_ev 11.867

PM7_Energy_Gap_ev 8.328

PM7_Global_Hardness_ev 4.164

PM7_Global_Softness_ev 0.24015369836695485

PM7_Chemical_Potential_ev -7.703

PM7_Electronigativity_ev 7.703

PM7_Back_Donation_Energy_ev -1.041

PM7_Electrophilicity_ev 7.124905019212296

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

SMILES c1ccc(cc1)CC2CC[NH+](CC2)C(C)C(c3ccc(cc3)O)O

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

InChI 1/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3/p+1/fC21H28NO2/h22H/q+1

InChI_3D 1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3/p+1/t16-,21-/m0/s1

AuxInfo 1/1/N:18,1,2,3,4,5,6,7,8,9,13,14,15,16,19,21,10,17,11,12,20,22,23,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s13s14;;s10s17;s11;s18s20;s15s16s21;s12;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s21;s23;s24;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;-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;-.321,-.3833,0;-.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;-2.4488,2.977,0;.3221,2.3928,0;

Duplicates DB08954_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08954_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08954_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08954_s0_p7.sdf

Formula	C₂₁H₂₈NO₂
MW	326.46
InChIKey	UYNVMODNBIQBMV-AHJNVGOKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	3.9209
PSA	44.9
MR	103.196
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.66787
PM7_Total_Energy_ev	-3728.14651
PM7_Electronic_Energy_ev	-31073.77954
PM7_Dipole_Debye	5.81347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.867
PM7_LUMO_Energy_ev	-3.539
PM7_COSMO_Area_square_ang	359.45
PM7_COSMO_Volue_cubic_ang	434.29
PM7_Electron_Affinity_ev	3.539
PM7_Ionization_Energy_ev	11.867
PM7_Energy_Gap_ev	8.328
PM7_Global_Hardness_ev	4.164
PM7_Global_Softness_ev	0.24015369836695485
PM7_Chemical_Potential_ev	-7.703
PM7_Electronigativity_ev	7.703
PM7_Back_Donation_Energy_ev	-1.041
PM7_Electrophilicity_ev	7.124905019212296
OPENEYE_Name	4-[(1~{R},2~{S})-2-(4-benzylpiperidin-1-ium-1-yl)-1-hydroxy-propyl]phenol
SMILES	c1ccc(cc1)CC2CC[NH+](CC2)C(C)C(c3ccc(cc3)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@H]([C@@H]([N@@H+]1CC[C@H](CC1)Cc1ccccc1)C)O
InChI	1/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3/p+1/fC21H28NO2/h22H/q+1
InChI_3D	1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3/p+1/t16-,21-/m0/s1
AuxInfo	1/1/N:18,1,2,3,4,5,6,7,8,9,13,14,15,16,19,21,10,17,11,12,20,22,23,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s13s14;;s10s17;s11;s18s20;s15s16s21;s12;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s21;s23;s24;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;-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;-.321,-.3833,0;-.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;-2.4488,2.977,0;.3221,2.3928,0;
Duplicates	DB08954_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08954_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08954_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08954_s0_p7.sdf