CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101055_s0_p0 (1122)

Formula C₁₇H₂₇NO₂

MW 277.41

InChIKey XLJMMCKWKGQCNY-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 -82.14946

PM7_Total_Energy_ev -3229.32776

PM7_Electronic_Energy_ev -25936.99335

PM7_Dipole_Debye 4.1855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.529

PM7_LUMO_Energy_ev 0.606

PM7_COSMO_Area_square_ang 316.59

PM7_COSMO_Volue_cubic_ang 374.48

PM7_Electron_Affinity_ev -0.606

PM7_Ionization_Energy_ev 8.529

PM7_Energy_Gap_ev 9.135

PM7_Global_Hardness_ev 4.5675

PM7_Global_Softness_ev 0.21893814997263272

PM7_Chemical_Potential_ev -3.9615

PM7_Electronigativity_ev 3.9615

PM7_Back_Donation_Energy_ev -1.141875

PM7_Electrophilicity_ev 1.7179509852216748

OPENEYE_Name 1-[(1~{S})-2-(dimethylamino)-1-(3-methoxyphenyl)ethyl]cyclohexanol

SMILES c1cc(cc(c1)OC)C(C2(CCCCC2)O)CN(C)C

Canonical_SMILES COc1cccc(c1)[C@H](C1(O)CCCCC1)CN(C)C

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

InChI_3D 1S/C17H27NO2/c1-18(2)13-16(17(19)10-5-4-6-11-17)14-8-7-9-15(12-14)20-3/h7-9,12,16,19H,4-6,10-11,13H2,1-3H3/t16-/m1/s1

AuxInfo 1/0/N:13,14,15,7,8,9,1,2,3,10,11,4,16,5,6,17,12,18,19,20/E:(1,2)(5,6)(10,11)/rA:47cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;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;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;5.2267,-.5308,0;4.5858,.2368,0;4.8879,-1.4717,0;3.5959,.0617,0;3.8981,-1.6468,0;3.2471,-.881,0;-.2697,-1.7329,0;1.229,-2.6011,0;-.866,3.5104,0;1.2315,-.8691,0;1.7328,-.0038,0;.7303,-1.7344,0;2.6062,-1.6486,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6601,-.7802,0;5.5483,-.1479,0;5.0191,.4862,0;4.415,.7067,0;4.8887,-1.9717,0;5.3805,-1.5573,0;3.5967,.5617,0;3.1038,.1502,0;3.4662,-1.8987,0;4.0703,-2.1162,0;-.2704,-2.2329,0;-.269,-1.2329,0;-.7697,-1.7322,0;.7957,-2.8505,0;1.6624,-2.3517,0;1.4784,-3.0345,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;.7989,-.6184,0;1.6642,-1.1197,0;1.9834,.4289,0;2.7784,-2.118,0;

Duplicates CHEMBL101055_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101055_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101055_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101055_s0_p0.sdf

Formula	C₁₇H₂₇NO₂
MW	277.41
InChIKey	XLJMMCKWKGQCNY-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	-82.14946
PM7_Total_Energy_ev	-3229.32776
PM7_Electronic_Energy_ev	-25936.99335
PM7_Dipole_Debye	4.1855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.529
PM7_LUMO_Energy_ev	0.606
PM7_COSMO_Area_square_ang	316.59
PM7_COSMO_Volue_cubic_ang	374.48
PM7_Electron_Affinity_ev	-0.606
PM7_Ionization_Energy_ev	8.529
PM7_Energy_Gap_ev	9.135
PM7_Global_Hardness_ev	4.5675
PM7_Global_Softness_ev	0.21893814997263272
PM7_Chemical_Potential_ev	-3.9615
PM7_Electronigativity_ev	3.9615
PM7_Back_Donation_Energy_ev	-1.141875
PM7_Electrophilicity_ev	1.7179509852216748
OPENEYE_Name	1-[(1~{S})-2-(dimethylamino)-1-(3-methoxyphenyl)ethyl]cyclohexanol
SMILES	c1cc(cc(c1)OC)C(C2(CCCCC2)O)CN(C)C
Canonical_SMILES	COc1cccc(c1)[C@H](C1(O)CCCCC1)CN(C)C
InChI	1/C17H27NO2/c1-18(2)13-16(17(19)10-5-4-6-11-17)14-8-7-9-15(12-14)20-3/h7-9,12,16,19H,4-6,10-11,13H2,1-3H3
InChI_3D	1S/C17H27NO2/c1-18(2)13-16(17(19)10-5-4-6-11-17)14-8-7-9-15(12-14)20-3/h7-9,12,16,19H,4-6,10-11,13H2,1-3H3/t16-/m1/s1
AuxInfo	1/0/N:13,14,15,7,8,9,1,2,3,10,11,4,16,5,6,17,12,18,19,20/E:(1,2)(5,6)(10,11)/rA:47cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;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;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;5.2267,-.5308,0;4.5858,.2368,0;4.8879,-1.4717,0;3.5959,.0617,0;3.8981,-1.6468,0;3.2471,-.881,0;-.2697,-1.7329,0;1.229,-2.6011,0;-.866,3.5104,0;1.2315,-.8691,0;1.7328,-.0038,0;.7303,-1.7344,0;2.6062,-1.6486,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6601,-.7802,0;5.5483,-.1479,0;5.0191,.4862,0;4.415,.7067,0;4.8887,-1.9717,0;5.3805,-1.5573,0;3.5967,.5617,0;3.1038,.1502,0;3.4662,-1.8987,0;4.0703,-2.1162,0;-.2704,-2.2329,0;-.269,-1.2329,0;-.7697,-1.7322,0;.7957,-2.8505,0;1.6624,-2.3517,0;1.4784,-3.0345,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;.7989,-.6184,0;1.6642,-1.1197,0;1.9834,.4289,0;2.7784,-2.118,0;
Duplicates	CHEMBL101055_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101055_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101055_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101055_s0_p0.sdf