CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104363_p0 (4527)

Formula C₁₇H₂₇NO₂

MW 277.41

InChIKey DTKAPNGGIREIRO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 3

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 3.07

logP 3.2641

PSA 43.7

MR 87.3598

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.8271

PM7_Total_Energy_ev -3229.9626

PM7_Electronic_Energy_ev -24449.43088

PM7_Dipole_Debye 3.71795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.943

PM7_LUMO_Energy_ev 0.097

PM7_COSMO_Area_square_ang 327.99

PM7_COSMO_Volue_cubic_ang 372.97

PM7_Electron_Affinity_ev -0.097

PM7_Ionization_Energy_ev 8.943

PM7_Energy_Gap_ev 9.04

PM7_Global_Hardness_ev 4.52

PM7_Global_Softness_ev 0.22123893805309736

PM7_Chemical_Potential_ev -4.423

PM7_Electronigativity_ev 4.423

PM7_Back_Donation_Energy_ev -1.13

PM7_Electrophilicity_ev 2.1640408185840707

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

SMILES c1cc(ccc1C(C(C)N2CCC(CC2)CCC)O)O

Canonical_SMILES CCC[C@@H]1CCN(CC1)[C@H]([C@H](c1ccc(cc1)O)O)C

InChI 1/C17H27NO2/c1-3-4-14-9-11-18(12-10-14)13(2)17(20)15-5-7-16(19)8-6-15/h5-8,13-14,17,19-20H,3-4,9-12H2,1-2H3

InChI_3D 1S/C17H27NO2/c1-3-4-14-9-11-18(12-10-14)13(2)17(20)15-5-7-16(19)8-6-15/h5-8,13-14,17,19-20H,3-4,9-12H2,1-2H3/t13-,17+/m0/s1

AuxInfo 1/0/N:12,13,15,14,1,2,3,4,7,8,9,10,17,11,5,6,16,18,19,20/E:(5,6)(7,8)(9,10)(11,12)/rA:47cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;s7s8;;;s11;s12s14;s5;s13s16;s9s10s17;s6;s16;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s19;s20;/rC:2.4975,2.8929,0;2.4975,4.6279,0;3.5027,2.8929,0;3.5027,4.6279,0;2,3.7604,0;4.0104,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.4077,-2.875,0;-1,3.7604,0;1.1236,-1.3417,0;1.7656,-2.1083,0;1,3.7604,0;0,3.7604,0;0,2.0104,0;5.0104,3.7604,0;1,4.7604,0;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;2.0243,-3.196,0;2.791,-2.554,0;2.7287,-3.2583,0;-1,4.2604,0;-1,3.2604,0;-1.5,3.7604,0;.7402,-1.6627,0;1.5069,-1.0206,0;2.149,-1.7873,0;1.3823,-2.4294,0;1,3.2604,0;0,4.2604,0;5.2604,3.3274,0;.567,5.0104,0;

Duplicates CHEMBL104363_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104363_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104363_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104363_p0.sdf

Formula	C₁₇H₂₇NO₂
MW	277.41
InChIKey	DTKAPNGGIREIRO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	3
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	3.07
logP	3.2641
PSA	43.7
MR	87.3598
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.8271
PM7_Total_Energy_ev	-3229.9626
PM7_Electronic_Energy_ev	-24449.43088
PM7_Dipole_Debye	3.71795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.943
PM7_LUMO_Energy_ev	0.097
PM7_COSMO_Area_square_ang	327.99
PM7_COSMO_Volue_cubic_ang	372.97
PM7_Electron_Affinity_ev	-0.097
PM7_Ionization_Energy_ev	8.943
PM7_Energy_Gap_ev	9.04
PM7_Global_Hardness_ev	4.52
PM7_Global_Softness_ev	0.22123893805309736
PM7_Chemical_Potential_ev	-4.423
PM7_Electronigativity_ev	4.423
PM7_Back_Donation_Energy_ev	-1.13
PM7_Electrophilicity_ev	2.1640408185840707
OPENEYE_Name	4-[(1~{S},2~{S})-1-hydroxy-2-(4-propyl-1-piperidyl)propyl]phenol
SMILES	c1cc(ccc1C(C(C)N2CCC(CC2)CCC)O)O
Canonical_SMILES	CCC[C@@H]1CCN(CC1)[C@H]([C@H](c1ccc(cc1)O)O)C
InChI	1/C17H27NO2/c1-3-4-14-9-11-18(12-10-14)13(2)17(20)15-5-7-16(19)8-6-15/h5-8,13-14,17,19-20H,3-4,9-12H2,1-2H3
InChI_3D	1S/C17H27NO2/c1-3-4-14-9-11-18(12-10-14)13(2)17(20)15-5-7-16(19)8-6-15/h5-8,13-14,17,19-20H,3-4,9-12H2,1-2H3/t13-,17+/m0/s1
AuxInfo	1/0/N:12,13,15,14,1,2,3,4,7,8,9,10,17,11,5,6,16,18,19,20/E:(5,6)(7,8)(9,10)(11,12)/rA:47cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;s7s8;;;s11;s12s14;s5;s13s16;s9s10s17;s6;s16;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s19;s20;/rC:2.4975,2.8929,0;2.4975,4.6279,0;3.5027,2.8929,0;3.5027,4.6279,0;2,3.7604,0;4.0104,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.4077,-2.875,0;-1,3.7604,0;1.1236,-1.3417,0;1.7656,-2.1083,0;1,3.7604,0;0,3.7604,0;0,2.0104,0;5.0104,3.7604,0;1,4.7604,0;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;2.0243,-3.196,0;2.791,-2.554,0;2.7287,-3.2583,0;-1,4.2604,0;-1,3.2604,0;-1.5,3.7604,0;.7402,-1.6627,0;1.5069,-1.0206,0;2.149,-1.7873,0;1.3823,-2.4294,0;1,3.2604,0;0,4.2604,0;5.2604,3.3274,0;.567,5.0104,0;
Duplicates	CHEMBL104363_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104363_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104363_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104363_p0.sdf