CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188671_p7 (102979)

Formula C₁₈H₃₂NO₂

MW 294.46

InChIKey ITJCKQTXCLGXHE-KWYRNCJRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 12

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 2.9613

PSA 57.1

MR 91.1349

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.13812

PM7_Total_Energy_ev -3413.88975

PM7_Electronic_Energy_ev -25193.11526

PM7_Dipole_Debye 28.82425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.155

PM7_LUMO_Energy_ev -3.696

PM7_COSMO_Area_square_ang 381.13

PM7_COSMO_Volue_cubic_ang 410.9

PM7_Electron_Affinity_ev 3.696

PM7_Ionization_Energy_ev 11.155

PM7_Energy_Gap_ev 7.459

PM7_Global_Hardness_ev 3.7295

PM7_Global_Softness_ev 0.2681324574339724

PM7_Chemical_Potential_ev -7.4255

PM7_Electronigativity_ev 7.4255

PM7_Back_Donation_Energy_ev -0.932375

PM7_Electrophilicity_ev 7.392150455825178

OPENEYE_Name [(1~{R})-3-(4-heptoxyphenyl)-1-(hydroxymethyl)-1-methyl-propyl]ammonium

SMILES c1cc(ccc1CCC(C)(CO)[NH3+])OCCCCCCC

Canonical_SMILES CCCCCCCOc1ccc(cc1)CC[C@](CO)([NH3+])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/p+1/fC18H32NO2/h19H/q+1

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/p+1/t18-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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,-2.5,0;1,-3.5,0;.433,-5.25,0;1.5,-3,0;

Duplicates ChEBI188671_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188671_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188671_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188671_p7.sdf

Formula	C₁₈H₃₂NO₂
MW	294.46
InChIKey	ITJCKQTXCLGXHE-KWYRNCJRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	12
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	2.9613
PSA	57.1
MR	91.1349
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.13812
PM7_Total_Energy_ev	-3413.88975
PM7_Electronic_Energy_ev	-25193.11526
PM7_Dipole_Debye	28.82425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.155
PM7_LUMO_Energy_ev	-3.696
PM7_COSMO_Area_square_ang	381.13
PM7_COSMO_Volue_cubic_ang	410.9
PM7_Electron_Affinity_ev	3.696
PM7_Ionization_Energy_ev	11.155
PM7_Energy_Gap_ev	7.459
PM7_Global_Hardness_ev	3.7295
PM7_Global_Softness_ev	0.2681324574339724
PM7_Chemical_Potential_ev	-7.4255
PM7_Electronigativity_ev	7.4255
PM7_Back_Donation_Energy_ev	-0.932375
PM7_Electrophilicity_ev	7.392150455825178
OPENEYE_Name	[(1~{R})-3-(4-heptoxyphenyl)-1-(hydroxymethyl)-1-methyl-propyl]ammonium
SMILES	c1cc(ccc1CCC(C)(CO)[NH3+])OCCCCCCC
Canonical_SMILES	CCCCCCCOc1ccc(cc1)CC[C@](CO)([NH3+])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/p+1/fC18H32NO2/h19H/q+1
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/p+1/t18-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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,-2.5,0;1,-3.5,0;.433,-5.25,0;1.5,-3,0;
Duplicates	ChEBI188671_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188671_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188671_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188671_p7.sdf