CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5707_s0 (2446)

Formula C₂₀H₃₃N₂O

MW 317.49

InChIKey ZRYHPQCHHOKSMD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 1

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 3.09

logP 2.7432

PSA 23.47

MR 105.395

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.69333

PM7_Total_Energy_ev -3563.30704

PM7_Electronic_Energy_ev -32048.40109

PM7_Dipole_Debye 18.5063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.742

PM7_LUMO_Energy_ev -3.843

PM7_COSMO_Area_square_ang 351.59

PM7_COSMO_Volue_cubic_ang 433.14

PM7_Electron_Affinity_ev 3.843

PM7_Ionization_Energy_ev 11.742

PM7_Energy_Gap_ev 7.899

PM7_Global_Hardness_ev 3.9495

PM7_Global_Softness_ev 0.253196607165464

PM7_Chemical_Potential_ev -7.7925

PM7_Electronigativity_ev 7.7925

PM7_Back_Donation_Energy_ev -0.987375

PM7_Electrophilicity_ev 7.687435909608811

OPENEYE_Name (1~{S})-1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenyl-ethanol

SMILES c1ccc(cc1)C(C2CCCCC2)(CN3CC[N+](CC3)(C)C)O

Canonical_SMILES C[N+]1(C)CCN(CC1)C[C@@](c1ccccc1)(C1CCCCC1)O

InChI 1/C20H33N2O/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3/q+1

InChI_3D 1S/C20H33N2O/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3/q+1/t20-/m1/s1

AuxInfo 1/0/N:17,18,1,7,2,3,8,9,4,5,10,11,12,13,14,15,19,6,16,20,21,22,23/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:22+1/rA:56cCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;;;s12;s13;s10s11;;;;s6s16s19;s12s13s19;s14s15s17s18;s20;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s23;/rC:-2.893,-2.4976,0;-2.3955,-1.6301,0;-2.3955,-3.3651,0;-1.3903,-1.6301,0;-1.3903,-3.3651,0;-.8826,-2.4976,0;4.1549,-3.7929,0;3.2155,-4.1358,0;4.3334,-2.8089,0;2.4468,-3.4882,0;3.5646,-2.1613,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.6174,-2.4976,0;-.2601,2.851,0;1.9949,2.851,0;.8674,-1.4976,0;.8674,-2.4976,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-3.4976,0;-3.393,-2.4976,0;-2.6461,-1.1974,0;-2.6461,-3.7977,0;-1.1416,-1.1964,0;-1.1416,-3.7988,0;4.6549,-3.7944,0;4.2412,-4.2854,0;3.4655,-4.5688,0;2.8322,-4.4568,0;4.5846,-2.3766,0;4.8025,-2.9817,0;2.1968,-3.9212,0;1.9766,-3.3181,0;3.3172,-1.7268,0;3.9489,-1.8414,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.5325,-2.0049,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;2.3773,2.5289,0;1.6125,3.1731,0;2.317,3.2334,0;.3674,-1.4976,0;1.3674,-1.4976,0;.4344,-3.7476,0;

Duplicates ChEBI5707_s0;ChEBI5708_m1_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5707_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5707_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5707_s0.sdf

Formula	C₂₀H₃₃N₂O
MW	317.49
InChIKey	ZRYHPQCHHOKSMD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	1
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	3.09
logP	2.7432
PSA	23.47
MR	105.395
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.69333
PM7_Total_Energy_ev	-3563.30704
PM7_Electronic_Energy_ev	-32048.40109
PM7_Dipole_Debye	18.5063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.742
PM7_LUMO_Energy_ev	-3.843
PM7_COSMO_Area_square_ang	351.59
PM7_COSMO_Volue_cubic_ang	433.14
PM7_Electron_Affinity_ev	3.843
PM7_Ionization_Energy_ev	11.742
PM7_Energy_Gap_ev	7.899
PM7_Global_Hardness_ev	3.9495
PM7_Global_Softness_ev	0.253196607165464
PM7_Chemical_Potential_ev	-7.7925
PM7_Electronigativity_ev	7.7925
PM7_Back_Donation_Energy_ev	-0.987375
PM7_Electrophilicity_ev	7.687435909608811
OPENEYE_Name	(1~{S})-1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenyl-ethanol
SMILES	c1ccc(cc1)C(C2CCCCC2)(CN3CC[N+](CC3)(C)C)O
Canonical_SMILES	C[N+]1(C)CCN(CC1)C[C@@](c1ccccc1)(C1CCCCC1)O
InChI	1/C20H33N2O/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3/q+1
InChI_3D	1S/C20H33N2O/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3/q+1/t20-/m1/s1
AuxInfo	1/0/N:17,18,1,7,2,3,8,9,4,5,10,11,12,13,14,15,19,6,16,20,21,22,23/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:22+1/rA:56cCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;;;s12;s13;s10s11;;;;s6s16s19;s12s13s19;s14s15s17s18;s20;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s23;/rC:-2.893,-2.4976,0;-2.3955,-1.6301,0;-2.3955,-3.3651,0;-1.3903,-1.6301,0;-1.3903,-3.3651,0;-.8826,-2.4976,0;4.1549,-3.7929,0;3.2155,-4.1358,0;4.3334,-2.8089,0;2.4468,-3.4882,0;3.5646,-2.1613,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.6174,-2.4976,0;-.2601,2.851,0;1.9949,2.851,0;.8674,-1.4976,0;.8674,-2.4976,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-3.4976,0;-3.393,-2.4976,0;-2.6461,-1.1974,0;-2.6461,-3.7977,0;-1.1416,-1.1964,0;-1.1416,-3.7988,0;4.6549,-3.7944,0;4.2412,-4.2854,0;3.4655,-4.5688,0;2.8322,-4.4568,0;4.5846,-2.3766,0;4.8025,-2.9817,0;2.1968,-3.9212,0;1.9766,-3.3181,0;3.3172,-1.7268,0;3.9489,-1.8414,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.5325,-2.0049,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;2.3773,2.5289,0;1.6125,3.1731,0;2.317,3.2334,0;.3674,-1.4976,0;1.3674,-1.4976,0;.4344,-3.7476,0;
Duplicates	ChEBI5707_s0;ChEBI5708_m1_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5707_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5707_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5707_s0.sdf