CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181296_s0_t0 (96900)

Formula C₁₇H₂₇NO₃

MW 293.41

InChIKey LASJEFFANGIOGZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 2.9396

PSA 49.69

MR 83.3527

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.66984

PM7_Total_Energy_ev -3522.55519

PM7_Electronic_Energy_ev -28183.91145

PM7_Dipole_Debye 6.35385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.484

PM7_LUMO_Energy_ev 0.273

PM7_COSMO_Area_square_ang 322.23

PM7_COSMO_Volue_cubic_ang 380.21

PM7_Electron_Affinity_ev -0.273

PM7_Ionization_Energy_ev 8.484

PM7_Energy_Gap_ev 8.757

PM7_Global_Hardness_ev 4.3785

PM7_Global_Softness_ev 0.2283887175973507

PM7_Chemical_Potential_ev -4.1055

PM7_Electronigativity_ev 4.1055

PM7_Back_Donation_Energy_ev -1.094625

PM7_Electrophilicity_ev 1.9247607913669065

OPENEYE_Name (2~{R})-2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-~{N},~{N}-dimethyl-ethanamine oxide

SMILES c1cc(ccc1C(C2(CCCCC2)O)C[N+](C)(C)[O-])OC

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

InChI 1/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3

InChI_3D 1S/C17H28NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19-20H,4-6,11-13H2,1-3H3/q+1/t16-/m0/s1

AuxInfo 1/0/N:13,14,15,7,8,9,1,2,3,4,10,11,16,5,6,17,12,18,20,19,21/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:18+1,20-1/rA:48cCCCCCCCCCCCCCCCCCN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;s10s11;;;;;s5s12s16;s13s14s16;s18;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;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3.2875,-3.0453,0;-2.3481,-3.3882,0;-3.466,-2.0613,0;-1.5794,-2.7406,0;-2.6972,-1.4137,0;-1.75,-1.75,0;2,-2.75,0;3,-1.75,0;-.866,3.5104,0;1,-1.75,0;0,-1.75,0;2,-1.75,0;2,-.75,0;-1.5802,-.7645,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7875,-3.0468,0;-3.3738,-3.5378,0;-2.5981,-3.8212,0;-1.9648,-3.7092,0;-3.7172,-1.629,0;-3.9351,-2.2341,0;-1.3294,-3.1736,0;-1.1092,-2.5705,0;-2.4498,-.9792,0;-3.0815,-1.0938,0;1.5,-2.75,0;2.5,-2.75,0;2,-3.25,0;3,-2.25,0;3,-1.25,0;3.5,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1,-2.25,0;1,-1.25,0;0,-2.25,0;-1.1111,-.5917,0;

Duplicates ChEBI181296_s0_t0;ChEBI181296_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181296_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181296_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181296_s0_t0.sdf

Formula	C₁₇H₂₇NO₃
MW	293.41
InChIKey	LASJEFFANGIOGZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	2.9396
PSA	49.69
MR	83.3527
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.66984
PM7_Total_Energy_ev	-3522.55519
PM7_Electronic_Energy_ev	-28183.91145
PM7_Dipole_Debye	6.35385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.484
PM7_LUMO_Energy_ev	0.273
PM7_COSMO_Area_square_ang	322.23
PM7_COSMO_Volue_cubic_ang	380.21
PM7_Electron_Affinity_ev	-0.273
PM7_Ionization_Energy_ev	8.484
PM7_Energy_Gap_ev	8.757
PM7_Global_Hardness_ev	4.3785
PM7_Global_Softness_ev	0.2283887175973507
PM7_Chemical_Potential_ev	-4.1055
PM7_Electronigativity_ev	4.1055
PM7_Back_Donation_Energy_ev	-1.094625
PM7_Electrophilicity_ev	1.9247607913669065
OPENEYE_Name	(2~{R})-2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-~{N},~{N}-dimethyl-ethanamine oxide
SMILES	c1cc(ccc1C(C2(CCCCC2)O)C[N+](C)(C)[O-])OC
Canonical_SMILES	COc1ccc(cc1)[C@@H](C1(O)CCCCC1)C[N+](O)(C)C
InChI	1/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
InChI_3D	1S/C17H28NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19-20H,4-6,11-13H2,1-3H3/q+1/t16-/m0/s1
AuxInfo	1/0/N:13,14,15,7,8,9,1,2,3,4,10,11,16,5,6,17,12,18,20,19,21/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:18+1,20-1/rA:48cCCCCCCCCCCCCCCCCCN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;s10s11;;;;;s5s12s16;s13s14s16;s18;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;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3.2875,-3.0453,0;-2.3481,-3.3882,0;-3.466,-2.0613,0;-1.5794,-2.7406,0;-2.6972,-1.4137,0;-1.75,-1.75,0;2,-2.75,0;3,-1.75,0;-.866,3.5104,0;1,-1.75,0;0,-1.75,0;2,-1.75,0;2,-.75,0;-1.5802,-.7645,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7875,-3.0468,0;-3.3738,-3.5378,0;-2.5981,-3.8212,0;-1.9648,-3.7092,0;-3.7172,-1.629,0;-3.9351,-2.2341,0;-1.3294,-3.1736,0;-1.1092,-2.5705,0;-2.4498,-.9792,0;-3.0815,-1.0938,0;1.5,-2.75,0;2.5,-2.75,0;2,-3.25,0;3,-2.25,0;3,-1.25,0;3.5,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1,-2.25,0;1,-1.25,0;0,-2.25,0;-1.1111,-.5917,0;
Duplicates	ChEBI181296_s0_t0;ChEBI181296_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181296_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181296_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181296_s0_t0.sdf