CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104363_p7 (4528)

Formula C₁₇H₂₈NO₂

MW 278.41

InChIKey DTKAPNGGIREIRO-OWLRPWFSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 3

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 3.07

logP 3.4783

PSA 44.9

MR 88.3225

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.12771

PM7_Total_Energy_ev -3237.57169

PM7_Electronic_Energy_ev -24881.46467

PM7_Dipole_Debye 3.10598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.122

PM7_LUMO_Energy_ev -3.402

PM7_COSMO_Area_square_ang 331.2

PM7_COSMO_Volue_cubic_ang 376.55

PM7_Electron_Affinity_ev 3.402

PM7_Ionization_Energy_ev 12.122

PM7_Energy_Gap_ev 8.72

PM7_Global_Hardness_ev 4.36

PM7_Global_Softness_ev 0.22935779816513763

PM7_Chemical_Potential_ev -7.762

PM7_Electronigativity_ev 7.762

PM7_Back_Donation_Energy_ev -1.09

PM7_Electrophilicity_ev 6.9092481651376145

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

SMILES c1cc(ccc1C(C(C)[NH+]2CCC(CC2)CCC)O)O

Canonical_SMILES CCC[C@@H]1CC[N@H+](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/p+1/fC17H28NO2/h18H/q+1

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/p+1/t13-,17+/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:-2.0732,5.8177,0;-3.4001,4.6999,0;-2.7208,6.5865,0;-4.0477,5.4686,0;-2.4161,4.8783,0;-3.7114,6.4158,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.4077,-2.875,0;-.3627,3.9931,0;1.1236,-1.3417,0;1.7656,-2.1083,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-4.3557,7.1806,0;-2.5366,3.4692,0;-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;2.0243,-3.196,0;2.791,-2.554,0;2.7287,-3.2583,0;-.0406,3.6107,0;.0197,4.3152,0;-.6849,4.3754,0;.7402,-1.6627,0;1.5069,-1.0206,0;2.149,-1.7873,0;1.3823,-2.4294,0;-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 CHEMBL104363_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104363_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104363_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104363_p7.sdf

Formula	C₁₇H₂₈NO₂
MW	278.41
InChIKey	DTKAPNGGIREIRO-OWLRPWFSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	3
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	3.07
logP	3.4783
PSA	44.9
MR	88.3225
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.12771
PM7_Total_Energy_ev	-3237.57169
PM7_Electronic_Energy_ev	-24881.46467
PM7_Dipole_Debye	3.10598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.122
PM7_LUMO_Energy_ev	-3.402
PM7_COSMO_Area_square_ang	331.2
PM7_COSMO_Volue_cubic_ang	376.55
PM7_Electron_Affinity_ev	3.402
PM7_Ionization_Energy_ev	12.122
PM7_Energy_Gap_ev	8.72
PM7_Global_Hardness_ev	4.36
PM7_Global_Softness_ev	0.22935779816513763
PM7_Chemical_Potential_ev	-7.762
PM7_Electronigativity_ev	7.762
PM7_Back_Donation_Energy_ev	-1.09
PM7_Electrophilicity_ev	6.9092481651376145
OPENEYE_Name	4-[(1~{S},2~{S})-1-hydroxy-2-(4-propylpiperidin-1-ium-1-yl)propyl]phenol
SMILES	c1cc(ccc1C(C(C)[NH+]2CCC(CC2)CCC)O)O
Canonical_SMILES	CCC[C@@H]1CC[N@H+](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/p+1/fC17H28NO2/h18H/q+1
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/p+1/t13-,17+/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:-2.0732,5.8177,0;-3.4001,4.6999,0;-2.7208,6.5865,0;-4.0477,5.4686,0;-2.4161,4.8783,0;-3.7114,6.4158,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.4077,-2.875,0;-.3627,3.9931,0;1.1236,-1.3417,0;1.7656,-2.1083,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-4.3557,7.1806,0;-2.5366,3.4692,0;-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;2.0243,-3.196,0;2.791,-2.554,0;2.7287,-3.2583,0;-.0406,3.6107,0;.0197,4.3152,0;-.6849,4.3754,0;.7402,-1.6627,0;1.5069,-1.0206,0;2.149,-1.7873,0;1.3823,-2.4294,0;-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	CHEMBL104363_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104363_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104363_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104363_p7.sdf