CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16100_p0 (12826)

Formula C₁₆H₂₅NO₃

MW 279.38

InChIKey LQJLLAOISDVBJM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 1.6054

PSA 52.93

MR 79.3446

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.22191

PM7_Total_Energy_ev -3374.74626

PM7_Electronic_Energy_ev -26339.28429

PM7_Dipole_Debye 3.88712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.602

PM7_LUMO_Energy_ev 0.222

PM7_COSMO_Area_square_ang 305.89

PM7_COSMO_Volue_cubic_ang 362.41

PM7_Electron_Affinity_ev -0.222

PM7_Ionization_Energy_ev 8.602

PM7_Energy_Gap_ev 8.824

PM7_Global_Hardness_ev 4.412

PM7_Global_Softness_ev 0.22665457842248413

PM7_Chemical_Potential_ev -4.19

PM7_Electronigativity_ev 4.19

PM7_Back_Donation_Energy_ev -1.103

PM7_Electrophilicity_ev 1.989585222121487

OPENEYE_Name (1~{S},3~{S},6~{S})-6-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,3-diol

SMILES c1cc(cc(c1)OC)C2(CC(CCC2CN(C)C)O)O

Canonical_SMILES COc1cccc(c1)[C@]1(O)C[C@@H](O)CC[C@H]1CN(C)C

InChI 1/C16H25NO3/c1-17(2)11-13-7-8-14(18)10-16(13,19)12-5-4-6-15(9-12)20-3/h4-6,9,13-14,18-19H,7-8,10-11H2,1-3H3

InChI_3D 1S/C16H25NO3/c1-17(2)11-13-7-8-14(18)10-16(13,19)12-5-4-6-15(9-12)20-3/h4-6,9,13-14,18-19H,7-8,10-11H2,1-3H3/t13-,14-,16+/m0/s1

AuxInfo 1/0/N:13,14,15,1,2,3,7,8,4,9,16,5,10,11,6,12,17,18,19,20/E:(1,2)/rA:45cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;;s7;s8s9;s5s9s10;;;;s10;s13s14s16;s11;s12;s6s15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.3737,-.5945,0;3.7125,.3464,0;2.0817,.9389,0;2.3838,-.7696,0;3.0715,1.114,0;1.7328,-.0038,0;4.0578,-2.8185,0;2.4316,-3.4149,0;-.866,3.5104,0;2.7282,-1.7084,0;3.0725,-2.6473,0;2.4737,2.7587,0;.6113,-1.3471,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8663,-.6801,0;3.3744,-1.0945,0;4.034,.7292,0;4.1459,.097,0;1.5896,1.0274,0;2.0824,1.4389,0;1.9519,-1.0215,0;3.5049,1.3634,0;3.9722,-3.3111,0;4.1434,-2.3258,0;4.5504,-2.9041,0;2.8155,-3.7353,0;2.1112,-3.7987,0;2.0478,-3.0945,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;3.1976,-1.5362,0;2.2588,-1.8806,0;2.7953,3.1416,0;.7834,-1.8165,0;

Duplicates DB16100_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16100_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16100_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16100_p0.sdf

Formula	C₁₆H₂₅NO₃
MW	279.38
InChIKey	LQJLLAOISDVBJM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	1.6054
PSA	52.93
MR	79.3446
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.22191
PM7_Total_Energy_ev	-3374.74626
PM7_Electronic_Energy_ev	-26339.28429
PM7_Dipole_Debye	3.88712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.602
PM7_LUMO_Energy_ev	0.222
PM7_COSMO_Area_square_ang	305.89
PM7_COSMO_Volue_cubic_ang	362.41
PM7_Electron_Affinity_ev	-0.222
PM7_Ionization_Energy_ev	8.602
PM7_Energy_Gap_ev	8.824
PM7_Global_Hardness_ev	4.412
PM7_Global_Softness_ev	0.22665457842248413
PM7_Chemical_Potential_ev	-4.19
PM7_Electronigativity_ev	4.19
PM7_Back_Donation_Energy_ev	-1.103
PM7_Electrophilicity_ev	1.989585222121487
OPENEYE_Name	(1~{S},3~{S},6~{S})-6-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,3-diol
SMILES	c1cc(cc(c1)OC)C2(CC(CCC2CN(C)C)O)O
Canonical_SMILES	COc1cccc(c1)[C@]1(O)C[C@@H](O)CC[C@H]1CN(C)C
InChI	1/C16H25NO3/c1-17(2)11-13-7-8-14(18)10-16(13,19)12-5-4-6-15(9-12)20-3/h4-6,9,13-14,18-19H,7-8,10-11H2,1-3H3
InChI_3D	1S/C16H25NO3/c1-17(2)11-13-7-8-14(18)10-16(13,19)12-5-4-6-15(9-12)20-3/h4-6,9,13-14,18-19H,7-8,10-11H2,1-3H3/t13-,14-,16+/m0/s1
AuxInfo	1/0/N:13,14,15,1,2,3,7,8,4,9,16,5,10,11,6,12,17,18,19,20/E:(1,2)/rA:45cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;;s7;s8s9;s5s9s10;;;;s10;s13s14s16;s11;s12;s6s15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.3737,-.5945,0;3.7125,.3464,0;2.0817,.9389,0;2.3838,-.7696,0;3.0715,1.114,0;1.7328,-.0038,0;4.0578,-2.8185,0;2.4316,-3.4149,0;-.866,3.5104,0;2.7282,-1.7084,0;3.0725,-2.6473,0;2.4737,2.7587,0;.6113,-1.3471,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8663,-.6801,0;3.3744,-1.0945,0;4.034,.7292,0;4.1459,.097,0;1.5896,1.0274,0;2.0824,1.4389,0;1.9519,-1.0215,0;3.5049,1.3634,0;3.9722,-3.3111,0;4.1434,-2.3258,0;4.5504,-2.9041,0;2.8155,-3.7353,0;2.1112,-3.7987,0;2.0478,-3.0945,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;3.1976,-1.5362,0;2.2588,-1.8806,0;2.7953,3.1416,0;.7834,-1.8165,0;
Duplicates	DB16100_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16100_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16100_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16100_p0.sdf