CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00935_p7 (1095)

Formula C₁₆H₂₅N₂O

MW 261.39

InChIKey WYWIFABBXFUGLM-SMTZXGRWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 2.8293

PSA 56.11

MR 89.6304

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.81585

PM7_Total_Energy_ev -2964.86944

PM7_Electronic_Energy_ev -23088.97297

PM7_Dipole_Debye 13.83218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.834

PM7_LUMO_Energy_ev -4.153

PM7_COSMO_Area_square_ang 304.49

PM7_COSMO_Volue_cubic_ang 351

PM7_Electron_Affinity_ev 4.153

PM7_Ionization_Energy_ev 11.834

PM7_Energy_Gap_ev 7.681

PM7_Global_Hardness_ev 3.8405

PM7_Global_Softness_ev 0.2603827626611118

PM7_Chemical_Potential_ev -7.9935

PM7_Electronigativity_ev 7.9935

PM7_Back_Donation_Energy_ev -0.960125

PM7_Electrophilicity_ev 8.318714002083063

OPENEYE_Name 6-~{tert}-butyl-3-(4,5-dihydro-1~{H}-imidazol-3-ium-2-ylmethyl)-2,4-dimethyl-phenol

SMILES c1c(c(c(c(c1C(C)(C)C)O)C)CC2=[NH+]CCN2)C

Canonical_SMILES Cc1cc(c(c(c1CC1=[NH]CCN1)C)O)C(C)(C)C

InChI 1/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)/p+1/fC16H25N2O/h17-18H/q+1

InChI_3D 1S/C16H25N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,17-19H,6-7,9H2,1-5H3

AuxInfo 1/1/N:10,11,12,13,14,8,9,1,15,2,5,4,3,7,6,16,17,18,19/E:(3,4,5)(6,7)(17,18)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s8;s2;s5;;;;s4s7;s3s12s13s14;d7s8;s7s9;s6;s1;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s19;s17;/rC:4.3768,2.8569,0;3.4267,2.545,0;5.1239,2.1844,0;3.216,1.5674,0;3.9631,.8949,0;4.9209,1.2,0;1.3131,.9519,0;;-.3065,.9519,0;2.126,3.7158,0;3.7524,-.0827,0;7.0985,1.7802,0;6.4746,3.6804,0;7.7367,3.0422,0;2.2646,1.2597,0;6.7866,2.7303,0;1.0014,0,0;.5007,1.5426,0;5.6641,.5309,0;4.48,3.3461,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;1.7915,3.3442,0;2.4605,4.0874,0;1.7544,4.0503,0;4.2412,-.188,0;3.2637,.0227,0;3.6471,-.5714,0;6.6235,1.6242,0;7.5736,1.9362,0;7.2545,1.3051,0;6.9497,3.8364,0;5.9996,3.5244,0;6.3187,4.1554,0;7.8927,2.5672,0;7.5807,3.5173,0;8.2117,3.1982,0;2.4184,.7839,0;2.1107,1.7354,0;.4999,2.0426,0;5.5602,.0418,0;1.2948,-.4048,0;

Duplicates DB00935_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00935_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00935_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00935_p7.sdf

Formula	C₁₆H₂₅N₂O
MW	261.39
InChIKey	WYWIFABBXFUGLM-SMTZXGRWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	2.8293
PSA	56.11
MR	89.6304
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.81585
PM7_Total_Energy_ev	-2964.86944
PM7_Electronic_Energy_ev	-23088.97297
PM7_Dipole_Debye	13.83218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.834
PM7_LUMO_Energy_ev	-4.153
PM7_COSMO_Area_square_ang	304.49
PM7_COSMO_Volue_cubic_ang	351
PM7_Electron_Affinity_ev	4.153
PM7_Ionization_Energy_ev	11.834
PM7_Energy_Gap_ev	7.681
PM7_Global_Hardness_ev	3.8405
PM7_Global_Softness_ev	0.2603827626611118
PM7_Chemical_Potential_ev	-7.9935
PM7_Electronigativity_ev	7.9935
PM7_Back_Donation_Energy_ev	-0.960125
PM7_Electrophilicity_ev	8.318714002083063
OPENEYE_Name	6-~{tert}-butyl-3-(4,5-dihydro-1~{H}-imidazol-3-ium-2-ylmethyl)-2,4-dimethyl-phenol
SMILES	c1c(c(c(c(c1C(C)(C)C)O)C)CC2=[NH+]CCN2)C
Canonical_SMILES	Cc1cc(c(c(c1CC1=[NH]CCN1)C)O)C(C)(C)C
InChI	1/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)/p+1/fC16H25N2O/h17-18H/q+1
InChI_3D	1S/C16H25N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,17-19H,6-7,9H2,1-5H3
AuxInfo	1/1/N:10,11,12,13,14,8,9,1,15,2,5,4,3,7,6,16,17,18,19/E:(3,4,5)(6,7)(17,18)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s8;s2;s5;;;;s4s7;s3s12s13s14;d7s8;s7s9;s6;s1;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s19;s17;/rC:4.3768,2.8569,0;3.4267,2.545,0;5.1239,2.1844,0;3.216,1.5674,0;3.9631,.8949,0;4.9209,1.2,0;1.3131,.9519,0;;-.3065,.9519,0;2.126,3.7158,0;3.7524,-.0827,0;7.0985,1.7802,0;6.4746,3.6804,0;7.7367,3.0422,0;2.2646,1.2597,0;6.7866,2.7303,0;1.0014,0,0;.5007,1.5426,0;5.6641,.5309,0;4.48,3.3461,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;1.7915,3.3442,0;2.4605,4.0874,0;1.7544,4.0503,0;4.2412,-.188,0;3.2637,.0227,0;3.6471,-.5714,0;6.6235,1.6242,0;7.5736,1.9362,0;7.2545,1.3051,0;6.9497,3.8364,0;5.9996,3.5244,0;6.3187,4.1554,0;7.8927,2.5672,0;7.5807,3.5173,0;8.2117,3.1982,0;2.4184,.7839,0;2.1107,1.7354,0;.4999,2.0426,0;5.5602,.0418,0;1.2948,-.4048,0;
Duplicates	DB00935_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00935_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00935_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00935_p7.sdf