CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34673_s0_p0 (11157)

Formula C₂₆H₃₆N₂O₃

MW 424.58

InChIKey VMVKIDPOEOLUFS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.63

logP 5.08448

PSA 54.72

MR 125.969

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.23831

PM7_Total_Energy_ev -4936.24355

PM7_Electronic_Energy_ev -47731.03389

PM7_Dipole_Debye 2.57043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.597

PM7_LUMO_Energy_ev 0.113

PM7_COSMO_Area_square_ang 456.54

PM7_COSMO_Volue_cubic_ang 573.05

PM7_Electron_Affinity_ev -0.113

PM7_Ionization_Energy_ev 8.597

PM7_Energy_Gap_ev 8.71

PM7_Global_Hardness_ev 4.355

PM7_Global_Softness_ev 0.2296211251435132

PM7_Chemical_Potential_ev -4.242

PM7_Electronigativity_ev 4.242

PM7_Back_Donation_Energy_ev -1.08875

PM7_Electrophilicity_ev 2.065966016073479

OPENEYE_Name (2~{S})-2-(3,4-dimethoxyphenyl)-2-isopropyl-5-[2-(3-methoxyphenyl)ethyl-methyl-amino]pentanenitrile

SMILES C(#N)C(c1ccc(c(c1)OC)OC)(CCCN(C)CCc2cccc(c2)OC)C(C)C

Canonical_SMILES COc1cccc(c1)CCN(CCC[C@@](c1ccc(c(c1)OC)OC)(C(C)C)C#N)C

InChI 1/C26H36N2O3/c1-20(2)26(19-27,22-11-12-24(30-5)25(18-22)31-6)14-8-15-28(3)16-13-21-9-7-10-23(17-21)29-4/h7,9-12,17-18,20H,8,13-16H2,1-6H3

InChI_3D 1S/C26H36N2O3/c1-20(2)26(19-27,22-11-12-24(30-5)25(18-22)31-6)14-8-15-28(3)16-13-21-9-7-10-23(17-21)29-4/h7,9-12,17-18,20H,8,13-16H2,1-6H3/t26-/m0/s1

AuxInfo 1/0/N:14,15,16,17,18,19,2,21,3,5,4,6,20,22,24,23,7,8,1,25,9,10,11,12,13,26,27,28,29,30,31/E:(1,2)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;d4;;;s3d7;s4d8;d5s7;s6;s8d12;;;;;;;s9;;s21;s20;s21;s14s15;s1s10s22s25;t1;s16s23s24;s11s17;s12s18;s13s19;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:7.4291,.122,0;-.8675,.4975,0;;6.5576,3.3716,0;-.8675,1.5027,0;6.0626,4.2405,0;.8675,1.5027,0;5.0524,2.5084,0;.8675,.4975,0;6.0576,2.5055,0;0,2.0104,0;5.0574,4.2434,0;4.5472,3.3774,0;8.2959,.6207,0;8.6639,1.9862,0;3.4619,-2.0063,0;-.866,3.5104,0;5.0676,5.9754,0;3.0447,2.5157,0;1.7328,-.0038,0;5.1969,-.0088,0;6.0636,.49,0;2.5981,-.505,0;4.3301,-.5075,0;7.7971,1.4874,0;6.9304,.9887,0;7.9279,-.7448,0;3.4634,-1.0063,0;0,3.0104,0;4.5625,5.1124,0;3.5472,3.3803,0;-1.3001,.2469,0;0,-.5,0;7.0576,3.3701,0;-1.3012,1.7514,0;6.3145,4.6724,0;1.3012,1.7514,0;4.8024,2.0754,0;7.8625,.3713,0;8.7293,.8701,0;8.5453,.1873,0;8.4145,2.4196,0;8.9133,1.5528,0;9.0973,2.2356,0;3.9619,-2.007,0;2.9619,-2.0055,0;3.4612,-2.5063,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;5.4991,5.7229,0;4.636,6.228,0;5.3201,6.407,0;3.477,2.2645,0;2.6124,2.767,0;2.7935,2.0834,0;1.9834,.4289,0;1.4822,-.4364,0;5.4463,-.4422,0;4.9475,.4246,0;5.8143,.9233,0;6.313,.0566,0;2.8487,-.0724,0;2.3475,-.9377,0;4.5795,-.9409,0;4.0808,-.0741,0;7.5478,1.9208,0;

Duplicates ChEBI34673_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34673_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34673_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34673_s0_p0.sdf

Formula	C₂₆H₃₆N₂O₃
MW	424.58
InChIKey	VMVKIDPOEOLUFS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.63
logP	5.08448
PSA	54.72
MR	125.969
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.23831
PM7_Total_Energy_ev	-4936.24355
PM7_Electronic_Energy_ev	-47731.03389
PM7_Dipole_Debye	2.57043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.597
PM7_LUMO_Energy_ev	0.113
PM7_COSMO_Area_square_ang	456.54
PM7_COSMO_Volue_cubic_ang	573.05
PM7_Electron_Affinity_ev	-0.113
PM7_Ionization_Energy_ev	8.597
PM7_Energy_Gap_ev	8.71
PM7_Global_Hardness_ev	4.355
PM7_Global_Softness_ev	0.2296211251435132
PM7_Chemical_Potential_ev	-4.242
PM7_Electronigativity_ev	4.242
PM7_Back_Donation_Energy_ev	-1.08875
PM7_Electrophilicity_ev	2.065966016073479
OPENEYE_Name	(2~{S})-2-(3,4-dimethoxyphenyl)-2-isopropyl-5-[2-(3-methoxyphenyl)ethyl-methyl-amino]pentanenitrile
SMILES	C(#N)C(c1ccc(c(c1)OC)OC)(CCCN(C)CCc2cccc(c2)OC)C(C)C
Canonical_SMILES	COc1cccc(c1)CCN(CCC[C@@](c1ccc(c(c1)OC)OC)(C(C)C)C#N)C
InChI	1/C26H36N2O3/c1-20(2)26(19-27,22-11-12-24(30-5)25(18-22)31-6)14-8-15-28(3)16-13-21-9-7-10-23(17-21)29-4/h7,9-12,17-18,20H,8,13-16H2,1-6H3
InChI_3D	1S/C26H36N2O3/c1-20(2)26(19-27,22-11-12-24(30-5)25(18-22)31-6)14-8-15-28(3)16-13-21-9-7-10-23(17-21)29-4/h7,9-12,17-18,20H,8,13-16H2,1-6H3/t26-/m0/s1
AuxInfo	1/0/N:14,15,16,17,18,19,2,21,3,5,4,6,20,22,24,23,7,8,1,25,9,10,11,12,13,26,27,28,29,30,31/E:(1,2)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;d4;;;s3d7;s4d8;d5s7;s6;s8d12;;;;;;;s9;;s21;s20;s21;s14s15;s1s10s22s25;t1;s16s23s24;s11s17;s12s18;s13s19;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:7.4291,.122,0;-.8675,.4975,0;;6.5576,3.3716,0;-.8675,1.5027,0;6.0626,4.2405,0;.8675,1.5027,0;5.0524,2.5084,0;.8675,.4975,0;6.0576,2.5055,0;0,2.0104,0;5.0574,4.2434,0;4.5472,3.3774,0;8.2959,.6207,0;8.6639,1.9862,0;3.4619,-2.0063,0;-.866,3.5104,0;5.0676,5.9754,0;3.0447,2.5157,0;1.7328,-.0038,0;5.1969,-.0088,0;6.0636,.49,0;2.5981,-.505,0;4.3301,-.5075,0;7.7971,1.4874,0;6.9304,.9887,0;7.9279,-.7448,0;3.4634,-1.0063,0;0,3.0104,0;4.5625,5.1124,0;3.5472,3.3803,0;-1.3001,.2469,0;0,-.5,0;7.0576,3.3701,0;-1.3012,1.7514,0;6.3145,4.6724,0;1.3012,1.7514,0;4.8024,2.0754,0;7.8625,.3713,0;8.7293,.8701,0;8.5453,.1873,0;8.4145,2.4196,0;8.9133,1.5528,0;9.0973,2.2356,0;3.9619,-2.007,0;2.9619,-2.0055,0;3.4612,-2.5063,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;5.4991,5.7229,0;4.636,6.228,0;5.3201,6.407,0;3.477,2.2645,0;2.6124,2.767,0;2.7935,2.0834,0;1.9834,.4289,0;1.4822,-.4364,0;5.4463,-.4422,0;4.9475,.4246,0;5.8143,.9233,0;6.313,.0566,0;2.8487,-.0724,0;2.3475,-.9377,0;4.5795,-.9409,0;4.0808,-.0741,0;7.5478,1.9208,0;
Duplicates	ChEBI34673_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34673_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34673_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34673_s0_p0.sdf