CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00285_s0_p0 (247)

Formula C₁₇H₂₇NO₂

MW 277.41

InChIKey PNVNVHUZROJLTJ-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 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.0356

PSA 32.7

MR 83.1448

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.22035

PM7_Total_Energy_ev -3229.3077

PM7_Electronic_Energy_ev -25598.48776

PM7_Dipole_Debye 2.78897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.453

PM7_LUMO_Energy_ev 0.549

PM7_COSMO_Area_square_ang 318.29

PM7_COSMO_Volue_cubic_ang 371.43

PM7_Electron_Affinity_ev -0.549

PM7_Ionization_Energy_ev 8.453

PM7_Energy_Gap_ev 9.002

PM7_Global_Hardness_ev 4.501

PM7_Global_Softness_ev 0.22217285047767163

PM7_Chemical_Potential_ev -3.952

PM7_Electronigativity_ev 3.952

PM7_Back_Donation_Energy_ev -1.12525

PM7_Electrophilicity_ev 1.7349815596534104

OPENEYE_Name 1-[(1~{R})-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol

SMILES c1cc(ccc1C(C2(CCCCC2)O)CN(C)C)OC

Canonical_SMILES COc1ccc(cc1)[C@@H](C1(O)CCCCC1)CN(C)C

InChI 1/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3

InChI_3D 1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3/t16-/m0/s1

AuxInfo 1/0/N:13,14,15,7,8,9,1,2,3,4,10,11,16,5,6,17,12,18,19,20/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:47cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;s10s11;;;;;s5s12s16;s13s14s16;s12;s6s15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.2953,-4.2875,0;-1.6382,-3.3481,0;-.3113,-4.466,0;-.9906,-2.5794,0;.3363,-3.6972,0;0,-2.75,0;2.5,-1.866,0;2.5,-.134,0;-.866,3.5104,0;1,-1,0;0,-1,0;2,-1,0;.9855,-2.5802,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2968,-4.7875,0;-1.7878,-4.3738,0;-2.0712,-3.5981,0;-1.9592,-2.9648,0;.121,-4.7172,0;-.4841,-4.9351,0;-1.4236,-2.3294,0;-.8205,-2.1092,0;.7708,-3.4498,0;.6562,-4.0815,0;2.933,-1.616,0;2.067,-2.116,0;2.75,-2.299,0;2.933,-.384,0;2.067,.116,0;2.75,.299,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1,-.5,0;1,-1.5,0;-.5,-1,0;1.3054,-2.9645,0;

Duplicates DB00285_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00285_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00285_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00285_s0_p0.sdf

Formula	C₁₇H₂₇NO₂
MW	277.41
InChIKey	PNVNVHUZROJLTJ-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	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.0356
PSA	32.7
MR	83.1448
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.22035
PM7_Total_Energy_ev	-3229.3077
PM7_Electronic_Energy_ev	-25598.48776
PM7_Dipole_Debye	2.78897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.453
PM7_LUMO_Energy_ev	0.549
PM7_COSMO_Area_square_ang	318.29
PM7_COSMO_Volue_cubic_ang	371.43
PM7_Electron_Affinity_ev	-0.549
PM7_Ionization_Energy_ev	8.453
PM7_Energy_Gap_ev	9.002
PM7_Global_Hardness_ev	4.501
PM7_Global_Softness_ev	0.22217285047767163
PM7_Chemical_Potential_ev	-3.952
PM7_Electronigativity_ev	3.952
PM7_Back_Donation_Energy_ev	-1.12525
PM7_Electrophilicity_ev	1.7349815596534104
OPENEYE_Name	1-[(1~{R})-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol
SMILES	c1cc(ccc1C(C2(CCCCC2)O)CN(C)C)OC
Canonical_SMILES	COc1ccc(cc1)[C@@H](C1(O)CCCCC1)CN(C)C
InChI	1/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
InChI_3D	1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3/t16-/m0/s1
AuxInfo	1/0/N:13,14,15,7,8,9,1,2,3,4,10,11,16,5,6,17,12,18,19,20/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:47cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;s10s11;;;;;s5s12s16;s13s14s16;s12;s6s15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.2953,-4.2875,0;-1.6382,-3.3481,0;-.3113,-4.466,0;-.9906,-2.5794,0;.3363,-3.6972,0;0,-2.75,0;2.5,-1.866,0;2.5,-.134,0;-.866,3.5104,0;1,-1,0;0,-1,0;2,-1,0;.9855,-2.5802,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2968,-4.7875,0;-1.7878,-4.3738,0;-2.0712,-3.5981,0;-1.9592,-2.9648,0;.121,-4.7172,0;-.4841,-4.9351,0;-1.4236,-2.3294,0;-.8205,-2.1092,0;.7708,-3.4498,0;.6562,-4.0815,0;2.933,-1.616,0;2.067,-2.116,0;2.75,-2.299,0;2.933,-.384,0;2.067,.116,0;2.75,.299,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1,-.5,0;1,-1.5,0;-.5,-1,0;1.3054,-2.9645,0;
Duplicates	DB00285_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00285_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00285_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00285_s0_p0.sdf