CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191243_s0_p7 (105084)

Formula C₁₉H₂₆NO

MW 284.42

InChIKey TWUJBHBRYYTEDL-DMFJMUDQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 2.7175

PSA 24.67

MR 91.5917

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.34956

PM7_Total_Energy_ev -3160.48256

PM7_Electronic_Energy_ev -25285.39454

PM7_Dipole_Debye 9.79375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.167

PM7_LUMO_Energy_ev -3.631

PM7_COSMO_Area_square_ang 333.54

PM7_COSMO_Volue_cubic_ang 376.69

PM7_Electron_Affinity_ev 3.631

PM7_Ionization_Energy_ev 11.167

PM7_Energy_Gap_ev 7.536

PM7_Global_Hardness_ev 3.768

PM7_Global_Softness_ev 0.2653927813163482

PM7_Chemical_Potential_ev -7.399

PM7_Electronigativity_ev 7.399

PM7_Back_Donation_Energy_ev -0.942

PM7_Electrophilicity_ev 7.264490578556264

OPENEYE_Name [(2~{R})-5-hydroxy-2,3-dihydro-1~{H}-phenalen-2-yl]-dipropyl-ammonium

SMILES c1cc2cc(cc3c2c(c1)CC(C3)[NH+](CCC)CCC)O

Canonical_SMILES CCC[NH+]([C@H]1Cc2cc(O)cc3c2c(C1)ccc3)CCC

InChI 1/C19H25NO/c1-3-8-20(9-4-2)17-10-14-6-5-7-15-12-18(21)13-16(11-17)19(14)15/h5-7,12-13,17,21H,3-4,8-11H2,1-2H3/p+1/fC19H26NO/h20H/q+1

InChI_3D 1S/C19H25NO/c1-3-8-20(9-4-2)17-10-14-6-5-7-15-12-18(21)13-16(11-17)19(14)15/h5-7,12-13,17,21H,3-4,8-11H2,1-2H3/p+1/t17-/m1/s1

AuxInfo 1/1/N:14,15,16,17,1,3,2,18,19,11,12,4,5,8,6,9,13,10,7,20,21/E:(1,2)(3,4)(8,9)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;s6;d3s7;s5d7;s4d5;s8;s9;s11s12;;;s14;s15;s16;s17;s13s18s19;s10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s20;/rC:;.8707,-.4993,0;0,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;3.4805,-.0074,0;.8761,2.5245,0;2.6262,2.5061,0;1.7576,3.0193,0;-1.2539,6.6927,0;2.9681,6.2746,0;-.6199,5.9193,0;2.1948,5.6406,0;.0141,5.146,0;1.4214,5.0066,0;.6481,4.3726,0;4.3437,-.5123,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;2.6011,-1.0053,0;3.9176,1.2517,0;.383,2.4414,0;.7097,2.996,0;2.8024,2.974,0;3.1175,2.4134,0;2.0831,3.3988,0;-.8672,7.0097,0;-1.6405,6.3757,0;-1.5709,7.0793,0;3.2851,5.888,0;2.6511,6.6613,0;3.3548,6.5916,0;-1.0065,5.6023,0;-.2332,6.2363,0;1.8778,6.0273,0;2.5118,5.254,0;-.3726,4.829,0;.4008,5.463,0;1.1045,5.3933,0;1.7384,4.62,0;4.7781,-.2647,0;.2614,4.0556,0;

Duplicates ChEBI191243_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191243_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191243_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191243_s0_p7.sdf

Formula	C₁₉H₂₆NO
MW	284.42
InChIKey	TWUJBHBRYYTEDL-DMFJMUDQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	2.7175
PSA	24.67
MR	91.5917
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.34956
PM7_Total_Energy_ev	-3160.48256
PM7_Electronic_Energy_ev	-25285.39454
PM7_Dipole_Debye	9.79375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.167
PM7_LUMO_Energy_ev	-3.631
PM7_COSMO_Area_square_ang	333.54
PM7_COSMO_Volue_cubic_ang	376.69
PM7_Electron_Affinity_ev	3.631
PM7_Ionization_Energy_ev	11.167
PM7_Energy_Gap_ev	7.536
PM7_Global_Hardness_ev	3.768
PM7_Global_Softness_ev	0.2653927813163482
PM7_Chemical_Potential_ev	-7.399
PM7_Electronigativity_ev	7.399
PM7_Back_Donation_Energy_ev	-0.942
PM7_Electrophilicity_ev	7.264490578556264
OPENEYE_Name	[(2~{R})-5-hydroxy-2,3-dihydro-1~{H}-phenalen-2-yl]-dipropyl-ammonium
SMILES	c1cc2cc(cc3c2c(c1)CC(C3)[NH+](CCC)CCC)O
Canonical_SMILES	CCC[NH+]([C@H]1Cc2cc(O)cc3c2c(C1)ccc3)CCC
InChI	1/C19H25NO/c1-3-8-20(9-4-2)17-10-14-6-5-7-15-12-18(21)13-16(11-17)19(14)15/h5-7,12-13,17,21H,3-4,8-11H2,1-2H3/p+1/fC19H26NO/h20H/q+1
InChI_3D	1S/C19H25NO/c1-3-8-20(9-4-2)17-10-14-6-5-7-15-12-18(21)13-16(11-17)19(14)15/h5-7,12-13,17,21H,3-4,8-11H2,1-2H3/p+1/t17-/m1/s1
AuxInfo	1/1/N:14,15,16,17,1,3,2,18,19,11,12,4,5,8,6,9,13,10,7,20,21/E:(1,2)(3,4)(8,9)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;s6;d3s7;s5d7;s4d5;s8;s9;s11s12;;;s14;s15;s16;s17;s13s18s19;s10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s20;/rC:;.8707,-.4993,0;0,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;3.4805,-.0074,0;.8761,2.5245,0;2.6262,2.5061,0;1.7576,3.0193,0;-1.2539,6.6927,0;2.9681,6.2746,0;-.6199,5.9193,0;2.1948,5.6406,0;.0141,5.146,0;1.4214,5.0066,0;.6481,4.3726,0;4.3437,-.5123,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;2.6011,-1.0053,0;3.9176,1.2517,0;.383,2.4414,0;.7097,2.996,0;2.8024,2.974,0;3.1175,2.4134,0;2.0831,3.3988,0;-.8672,7.0097,0;-1.6405,6.3757,0;-1.5709,7.0793,0;3.2851,5.888,0;2.6511,6.6613,0;3.3548,6.5916,0;-1.0065,5.6023,0;-.2332,6.2363,0;1.8778,6.0273,0;2.5118,5.254,0;-.3726,4.829,0;.4008,5.463,0;1.1045,5.3933,0;1.7384,4.62,0;4.7781,-.2647,0;.2614,4.0556,0;
Duplicates	ChEBI191243_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191243_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191243_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191243_s0_p7.sdf