CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08954_s0_p0 (8575)

Formula C₂₁H₂₇NO₂

MW 325.45

InChIKey UYNVMODNBIQBMV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 3.7067

PSA 43.7

MR 102.233

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.01695

PM7_Total_Energy_ev -3720.56615

PM7_Electronic_Energy_ev -30281.76525

PM7_Dipole_Debye 2.98415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.611

PM7_LUMO_Energy_ev 0.248

PM7_COSMO_Area_square_ang 363.56

PM7_COSMO_Volue_cubic_ang 433.22

PM7_Electron_Affinity_ev -0.248

PM7_Ionization_Energy_ev 8.611

PM7_Energy_Gap_ev 8.859

PM7_Global_Hardness_ev 4.4295

PM7_Global_Softness_ev 0.2257591150242691

PM7_Chemical_Potential_ev -4.1815

PM7_Electronigativity_ev 4.1815

PM7_Back_Donation_Energy_ev -1.107375

PM7_Electrophilicity_ev 1.9736925443052262

OPENEYE_Name 4-[(1~{R},2~{S})-2-(4-benzyl-1-piperidyl)-1-hydroxy-propyl]phenol

SMILES c1ccc(cc1)CC2CCN(CC2)C(C)C(c3ccc(cc3)O)O

Canonical_SMILES Oc1ccc(cc1)[C@H]([C@@H](N1CC[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

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/t16-,21-/m0/s1

AuxInfo 1/0/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)/rA:51cCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.4975,2.8929,0;2.4975,4.6279,0;3.5027,2.8929,0;3.5027,4.6279,0;1.7656,-2.1083,0;2,3.7604,0;4.0104,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1,3.7604,0;1.1236,-1.3417,0;1,3.7604,0;0,3.7604,0;0,2.0104,0;5.0104,3.7604,0;1,4.7604,0;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;.9343,-3.1423,0;2.9295,-1.4714,0;2.2469,2.4603,0;2.2469,5.0606,0;3.7514,2.4592,0;3.7514,5.0616,0;-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;-1,4.2604,0;-1,3.2604,0;-1.5,3.7604,0;.7402,-1.6627,0;1.5069,-1.0206,0;1,3.2604,0;0,4.2604,0;5.2604,3.3274,0;.567,5.0104,0;

Duplicates DB08954_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08954_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08954_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08954_s0_p0.sdf

Formula	C₂₁H₂₇NO₂
MW	325.45
InChIKey	UYNVMODNBIQBMV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	3.7067
PSA	43.7
MR	102.233
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.01695
PM7_Total_Energy_ev	-3720.56615
PM7_Electronic_Energy_ev	-30281.76525
PM7_Dipole_Debye	2.98415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.611
PM7_LUMO_Energy_ev	0.248
PM7_COSMO_Area_square_ang	363.56
PM7_COSMO_Volue_cubic_ang	433.22
PM7_Electron_Affinity_ev	-0.248
PM7_Ionization_Energy_ev	8.611
PM7_Energy_Gap_ev	8.859
PM7_Global_Hardness_ev	4.4295
PM7_Global_Softness_ev	0.2257591150242691
PM7_Chemical_Potential_ev	-4.1815
PM7_Electronigativity_ev	4.1815
PM7_Back_Donation_Energy_ev	-1.107375
PM7_Electrophilicity_ev	1.9736925443052262
OPENEYE_Name	4-[(1~{R},2~{S})-2-(4-benzyl-1-piperidyl)-1-hydroxy-propyl]phenol
SMILES	c1ccc(cc1)CC2CCN(CC2)C(C)C(c3ccc(cc3)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@H]([C@@H](N1CC[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
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/t16-,21-/m0/s1
AuxInfo	1/0/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)/rA:51cCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.4975,2.8929,0;2.4975,4.6279,0;3.5027,2.8929,0;3.5027,4.6279,0;1.7656,-2.1083,0;2,3.7604,0;4.0104,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1,3.7604,0;1.1236,-1.3417,0;1,3.7604,0;0,3.7604,0;0,2.0104,0;5.0104,3.7604,0;1,4.7604,0;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;.9343,-3.1423,0;2.9295,-1.4714,0;2.2469,2.4603,0;2.2469,5.0606,0;3.7514,2.4592,0;3.7514,5.0616,0;-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;-1,4.2604,0;-1,3.2604,0;-1.5,3.7604,0;.7402,-1.6627,0;1.5069,-1.0206,0;1,3.2604,0;0,4.2604,0;5.2604,3.3274,0;.567,5.0104,0;
Duplicates	DB08954_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08954_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08954_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08954_s0_p0.sdf