CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188671_p0 (102978)

Formula C₁₈H₃₁NO₂

MW 293.45

InChIKey ITJCKQTXCLGXHE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 12

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 4.3784

PSA 55.48

MR 89.8772

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.99944

PM7_Total_Energy_ev -3406.90626

PM7_Electronic_Energy_ev -24860.51289

PM7_Dipole_Debye 1.83876

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.736

PM7_LUMO_Energy_ev 0.253

PM7_COSMO_Area_square_ang 379.65

PM7_COSMO_Volue_cubic_ang 408.5

PM7_Electron_Affinity_ev -0.253

PM7_Ionization_Energy_ev 8.736

PM7_Energy_Gap_ev 8.989

PM7_Global_Hardness_ev 4.4945

PM7_Global_Softness_ev 0.2224941595283124

PM7_Chemical_Potential_ev -4.2415

PM7_Electronigativity_ev 4.2415

PM7_Back_Donation_Energy_ev -1.123625

PM7_Electrophilicity_ev 2.0013708143286237

OPENEYE_Name (2~{R})-2-amino-4-(4-heptoxyphenyl)-2-methyl-butan-1-ol

SMILES c1cc(ccc1CCC(C)(CO)N)OCCCCCCC

Canonical_SMILES CCCCCCCOc1ccc(cc1)CC[C@](CO)(N)C

InChI 1/C18H31NO2/c1-3-4-5-6-7-14-21-17-10-8-16(9-11-17)12-13-18(2,19)15-20/h8-11,20H,3-7,12-15,19H2,1-2H3

InChI_3D 1S/C18H31NO2/c1-3-4-5-6-7-14-21-17-10-8-16(9-11-17)12-13-18(2,19)15-20/h8-11,20H,3-7,12-15,19H2,1-2H3/t18-/m1/s1

AuxInfo 1/0/N:7,8,10,12,13,14,15,1,2,3,4,9,11,16,17,5,6,18,19,20,21/E:(8,9)(10,11)/rA:52cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7;s9;s10;s12;s13;s14;s15;;s8s11s17;s18;s17;s6s16;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;6.0622,6.5104,0;-1,-3,0;0,-1,0;5.1962,6.0104,0;0,-2,0;4.3301,5.5104,0;3.4641,5.0104,0;2.5981,4.5104,0;1.7321,4.0104,0;.866,3.5104,0;0,-4,0;0,-3,0;1,-3,0;0,-5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.3122,6.0774,0;5.8122,6.9434,0;6.4952,6.7604,0;-1,-3.5,0;-1,-2.5,0;-1.5,-3,0;.5,-1,0;-.5,-1,0;4.9462,6.4434,0;5.4462,5.5774,0;.5,-2,0;-.5,-2,0;4.0801,5.9434,0;4.5801,5.0774,0;3.2141,5.4434,0;3.7141,4.5774,0;2.3481,4.9434,0;2.8481,4.0774,0;1.4821,4.4434,0;1.9821,3.5774,0;.616,3.9434,0;1.116,3.0774,0;.5,-4,0;-.5,-4,0;1.25,-2.567,0;1.25,-3.433,0;.433,-5.25,0;

Duplicates ChEBI188671_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188671_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188671_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188671_p0.sdf

Formula	C₁₈H₃₁NO₂
MW	293.45
InChIKey	ITJCKQTXCLGXHE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	12
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	4.3784
PSA	55.48
MR	89.8772
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.99944
PM7_Total_Energy_ev	-3406.90626
PM7_Electronic_Energy_ev	-24860.51289
PM7_Dipole_Debye	1.83876
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.736
PM7_LUMO_Energy_ev	0.253
PM7_COSMO_Area_square_ang	379.65
PM7_COSMO_Volue_cubic_ang	408.5
PM7_Electron_Affinity_ev	-0.253
PM7_Ionization_Energy_ev	8.736
PM7_Energy_Gap_ev	8.989
PM7_Global_Hardness_ev	4.4945
PM7_Global_Softness_ev	0.2224941595283124
PM7_Chemical_Potential_ev	-4.2415
PM7_Electronigativity_ev	4.2415
PM7_Back_Donation_Energy_ev	-1.123625
PM7_Electrophilicity_ev	2.0013708143286237
OPENEYE_Name	(2~{R})-2-amino-4-(4-heptoxyphenyl)-2-methyl-butan-1-ol
SMILES	c1cc(ccc1CCC(C)(CO)N)OCCCCCCC
Canonical_SMILES	CCCCCCCOc1ccc(cc1)CC[C@](CO)(N)C
InChI	1/C18H31NO2/c1-3-4-5-6-7-14-21-17-10-8-16(9-11-17)12-13-18(2,19)15-20/h8-11,20H,3-7,12-15,19H2,1-2H3
InChI_3D	1S/C18H31NO2/c1-3-4-5-6-7-14-21-17-10-8-16(9-11-17)12-13-18(2,19)15-20/h8-11,20H,3-7,12-15,19H2,1-2H3/t18-/m1/s1
AuxInfo	1/0/N:7,8,10,12,13,14,15,1,2,3,4,9,11,16,17,5,6,18,19,20,21/E:(8,9)(10,11)/rA:52cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7;s9;s10;s12;s13;s14;s15;;s8s11s17;s18;s17;s6s16;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;6.0622,6.5104,0;-1,-3,0;0,-1,0;5.1962,6.0104,0;0,-2,0;4.3301,5.5104,0;3.4641,5.0104,0;2.5981,4.5104,0;1.7321,4.0104,0;.866,3.5104,0;0,-4,0;0,-3,0;1,-3,0;0,-5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.3122,6.0774,0;5.8122,6.9434,0;6.4952,6.7604,0;-1,-3.5,0;-1,-2.5,0;-1.5,-3,0;.5,-1,0;-.5,-1,0;4.9462,6.4434,0;5.4462,5.5774,0;.5,-2,0;-.5,-2,0;4.0801,5.9434,0;4.5801,5.0774,0;3.2141,5.4434,0;3.7141,4.5774,0;2.3481,4.9434,0;2.8481,4.0774,0;1.4821,4.4434,0;1.9821,3.5774,0;.616,3.9434,0;1.116,3.0774,0;.5,-4,0;-.5,-4,0;1.25,-2.567,0;1.25,-3.433,0;.433,-5.25,0;
Duplicates	ChEBI188671_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188671_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188671_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188671_p0.sdf