CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06204_p0 (5718)

Formula C₁₄H₂₃NO

MW 221.34

InChIKey KWTWDQCKEHXFFR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 3.0835

PSA 23.47

MR 69.976

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.46829

PM7_Total_Energy_ev -2511.76508

PM7_Electronic_Energy_ev -17941.43269

PM7_Dipole_Debye 0.36771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.632

PM7_LUMO_Energy_ev 0.145

PM7_COSMO_Area_square_ang 274.9

PM7_COSMO_Volue_cubic_ang 314.85

PM7_Electron_Affinity_ev -0.145

PM7_Ionization_Energy_ev 8.632

PM7_Energy_Gap_ev 8.777

PM7_Global_Hardness_ev 4.3885

PM7_Global_Softness_ev 0.2278682921271505

PM7_Chemical_Potential_ev -4.2435

PM7_Electronigativity_ev 4.2435

PM7_Back_Donation_Energy_ev -1.097125

PM7_Electrophilicity_ev 2.051645465420987

OPENEYE_Name 3-[(1~{R},2~{R})-3-(dimethylamino)-1-ethyl-2-methyl-propyl]phenol

SMILES c1cc(cc(c1)O)C(CC)C(C)CN(C)C

Canonical_SMILES CC[C@@H](c1cccc(c1)O)[C@H](CN(C)C)C

InChI 1/C14H23NO/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12/h6-9,11,14,16H,5,10H2,1-4H3

InChI_3D 1S/C14H23NO/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12/h6-9,11,14,16H,5,10H2,1-4H3/t11-,14+/m0/s1

AuxInfo 1/0/N:7,8,9,10,11,1,2,3,4,12,14,5,6,13,15,16/E:(3,4)/rA:39cCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;s7;;s5s11;s8s12s13;s9s10s12;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s16;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.7303,-1.7344,0;3.0994,.3603,0;4.2366,2.5907,0;2.7378,3.4589,0;1.2315,-.8691,0;2.7353,1.7268,0;1.7328,-.0038,0;2.2341,.8615,0;3.2366,2.5921,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.1629,-1.985,0;.2976,-1.4837,0;.4797,-2.167,0;3.35,.7929,0;2.8487,-.0724,0;3.532,.1097,0;4.2358,2.0907,0;4.2373,3.0907,0;4.7366,2.59,0;3.1712,3.7083,0;2.3044,3.2095,0;2.4885,3.8923,0;.7989,-.6184,0;1.6642,-1.1197,0;3.168,1.4762,0;2.3027,1.9775,0;2.1654,-.2544,0;1.8014,1.1122,0;-.433,3.2604,0;

Duplicates DB06204_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06204_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06204_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06204_p0.sdf

Formula	C₁₄H₂₃NO
MW	221.34
InChIKey	KWTWDQCKEHXFFR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	3.0835
PSA	23.47
MR	69.976
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.46829
PM7_Total_Energy_ev	-2511.76508
PM7_Electronic_Energy_ev	-17941.43269
PM7_Dipole_Debye	0.36771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.632
PM7_LUMO_Energy_ev	0.145
PM7_COSMO_Area_square_ang	274.9
PM7_COSMO_Volue_cubic_ang	314.85
PM7_Electron_Affinity_ev	-0.145
PM7_Ionization_Energy_ev	8.632
PM7_Energy_Gap_ev	8.777
PM7_Global_Hardness_ev	4.3885
PM7_Global_Softness_ev	0.2278682921271505
PM7_Chemical_Potential_ev	-4.2435
PM7_Electronigativity_ev	4.2435
PM7_Back_Donation_Energy_ev	-1.097125
PM7_Electrophilicity_ev	2.051645465420987
OPENEYE_Name	3-[(1~{R},2~{R})-3-(dimethylamino)-1-ethyl-2-methyl-propyl]phenol
SMILES	c1cc(cc(c1)O)C(CC)C(C)CN(C)C
Canonical_SMILES	CC[C@@H](c1cccc(c1)O)[C@H](CN(C)C)C
InChI	1/C14H23NO/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12/h6-9,11,14,16H,5,10H2,1-4H3
InChI_3D	1S/C14H23NO/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12/h6-9,11,14,16H,5,10H2,1-4H3/t11-,14+/m0/s1
AuxInfo	1/0/N:7,8,9,10,11,1,2,3,4,12,14,5,6,13,15,16/E:(3,4)/rA:39cCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;s7;;s5s11;s8s12s13;s9s10s12;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s16;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.7303,-1.7344,0;3.0994,.3603,0;4.2366,2.5907,0;2.7378,3.4589,0;1.2315,-.8691,0;2.7353,1.7268,0;1.7328,-.0038,0;2.2341,.8615,0;3.2366,2.5921,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.1629,-1.985,0;.2976,-1.4837,0;.4797,-2.167,0;3.35,.7929,0;2.8487,-.0724,0;3.532,.1097,0;4.2358,2.0907,0;4.2373,3.0907,0;4.7366,2.59,0;3.1712,3.7083,0;2.3044,3.2095,0;2.4885,3.8923,0;.7989,-.6184,0;1.6642,-1.1197,0;3.168,1.4762,0;2.3027,1.9775,0;2.1654,-.2544,0;1.8014,1.1122,0;-.433,3.2604,0;
Duplicates	DB06204_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06204_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06204_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06204_p0.sdf