CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34673_s0_p7 (11158)

Formula C₂₆H₃₇N₂O₃

MW 425.59

InChIKey VMVKIDPOEOLUFS-MPQBAQCXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 69

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.63

logP 3.66738

PSA 55.92

MR 127.227

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.01968

PM7_Total_Energy_ev -4943.78792

PM7_Electronic_Energy_ev -48417.58024

PM7_Dipole_Debye 8.04278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.354

PM7_LUMO_Energy_ev -3.406

PM7_COSMO_Area_square_ang 445.03

PM7_COSMO_Volue_cubic_ang 573.3

PM7_Electron_Affinity_ev 3.406

PM7_Ionization_Energy_ev 11.354

PM7_Energy_Gap_ev 7.948

PM7_Global_Hardness_ev 3.974

PM7_Global_Softness_ev 0.25163563160543534

PM7_Chemical_Potential_ev -7.38

PM7_Electronigativity_ev 7.38

PM7_Back_Donation_Energy_ev -0.9935

PM7_Electrophilicity_ev 6.852591847005536

OPENEYE_Name (~{S})-[(4~{S})-4-cyano-4-(3,4-dimethoxyphenyl)-5-methyl-hexyl]-[2-(3-methoxyphenyl)ethyl]-methyl-ammonium

SMILES C(#N)C(c1ccc(c(c1)OC)OC)(CCC[NH+](C)CCc2cccc(c2)OC)C(C)C

Canonical_SMILES COc1cccc(c1)CC[N@H+](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/p+1/fC26H37N2O3/h28H/q+1

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/p+1/t26-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:.9571,-5.3328,0;-.8675,.4975,0;;-.7735,-3.3302,0;-.8675,1.5027,0;-1.6366,-2.8252,0;.8675,1.5027,0;-1.6455,-4.8303,0;.8675,.4975,0;-.7735,-4.3303,0;0,2.0104,0;-2.5086,-3.3253,0;-2.5174,-4.3304,0;-.9107,-6.5621,0;.4559,-6.1981,0;2.9621,-1.8716,0;-.866,3.5104,0;-3.3658,-1.8202,0;-4.2495,-4.3253,0;1.7328,-.0038,0;1.0943,-3.1009,0;.5931,-3.9662,0;2.5981,-.505,0;1.5956,-2.2356,0;-.4094,-5.6968,0;.0918,-4.8315,0;1.8224,-5.834,0;2.0968,-1.3703,0;0,3.0104,0;-3.3717,-2.8202,0;-3.3849,-4.8279,0;-1.3001,.2469,0;0,-.5,0;-.3397,-3.0815,0;-1.3012,1.7514,0;-1.6344,-2.3252,0;1.3012,1.7514,0;-1.6454,-5.3303,0;-.478,-6.8127,0;-1.3433,-6.3115,0;-1.1613,-6.9948,0;.2052,-6.6307,0;.7065,-5.7654,0;.8885,-6.4487,0;2.7115,-2.3042,0;3.2128,-1.4389,0;3.3948,-2.1222,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-2.8658,-1.8231,0;-3.8658,-1.8173,0;-3.3629,-1.3202,0;-3.9982,-3.8931,0;-4.5007,-4.7576,0;-4.6818,-4.0741,0;1.4822,-.4364,0;1.9834,.4289,0;1.527,-3.3515,0;.6617,-2.8503,0;.1604,-3.7156,0;1.0257,-4.2168,0;2.8487,-.0724,0;3.0307,-.7556,0;2.0282,-2.4862,0;1.1629,-1.985,0;-.8421,-5.4462,0;1.6642,-1.1197,0;

Duplicates ChEBI34673_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34673_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34673_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34673_s0_p7.sdf

Formula	C₂₆H₃₇N₂O₃
MW	425.59
InChIKey	VMVKIDPOEOLUFS-MPQBAQCXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	69
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.63
logP	3.66738
PSA	55.92
MR	127.227
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.01968
PM7_Total_Energy_ev	-4943.78792
PM7_Electronic_Energy_ev	-48417.58024
PM7_Dipole_Debye	8.04278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.354
PM7_LUMO_Energy_ev	-3.406
PM7_COSMO_Area_square_ang	445.03
PM7_COSMO_Volue_cubic_ang	573.3
PM7_Electron_Affinity_ev	3.406
PM7_Ionization_Energy_ev	11.354
PM7_Energy_Gap_ev	7.948
PM7_Global_Hardness_ev	3.974
PM7_Global_Softness_ev	0.25163563160543534
PM7_Chemical_Potential_ev	-7.38
PM7_Electronigativity_ev	7.38
PM7_Back_Donation_Energy_ev	-0.9935
PM7_Electrophilicity_ev	6.852591847005536
OPENEYE_Name	(~{S})-[(4~{S})-4-cyano-4-(3,4-dimethoxyphenyl)-5-methyl-hexyl]-[2-(3-methoxyphenyl)ethyl]-methyl-ammonium
SMILES	C(#N)C(c1ccc(c(c1)OC)OC)(CCC[NH+](C)CCc2cccc(c2)OC)C(C)C
Canonical_SMILES	COc1cccc(c1)CC[N@H+](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/p+1/fC26H37N2O3/h28H/q+1
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/p+1/t26-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:.9571,-5.3328,0;-.8675,.4975,0;;-.7735,-3.3302,0;-.8675,1.5027,0;-1.6366,-2.8252,0;.8675,1.5027,0;-1.6455,-4.8303,0;.8675,.4975,0;-.7735,-4.3303,0;0,2.0104,0;-2.5086,-3.3253,0;-2.5174,-4.3304,0;-.9107,-6.5621,0;.4559,-6.1981,0;2.9621,-1.8716,0;-.866,3.5104,0;-3.3658,-1.8202,0;-4.2495,-4.3253,0;1.7328,-.0038,0;1.0943,-3.1009,0;.5931,-3.9662,0;2.5981,-.505,0;1.5956,-2.2356,0;-.4094,-5.6968,0;.0918,-4.8315,0;1.8224,-5.834,0;2.0968,-1.3703,0;0,3.0104,0;-3.3717,-2.8202,0;-3.3849,-4.8279,0;-1.3001,.2469,0;0,-.5,0;-.3397,-3.0815,0;-1.3012,1.7514,0;-1.6344,-2.3252,0;1.3012,1.7514,0;-1.6454,-5.3303,0;-.478,-6.8127,0;-1.3433,-6.3115,0;-1.1613,-6.9948,0;.2052,-6.6307,0;.7065,-5.7654,0;.8885,-6.4487,0;2.7115,-2.3042,0;3.2128,-1.4389,0;3.3948,-2.1222,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-2.8658,-1.8231,0;-3.8658,-1.8173,0;-3.3629,-1.3202,0;-3.9982,-3.8931,0;-4.5007,-4.7576,0;-4.6818,-4.0741,0;1.4822,-.4364,0;1.9834,.4289,0;1.527,-3.3515,0;.6617,-2.8503,0;.1604,-3.7156,0;1.0257,-4.2168,0;2.8487,-.0724,0;3.0307,-.7556,0;2.0282,-2.4862,0;1.1629,-1.985,0;-.8421,-5.4462,0;1.6642,-1.1197,0;
Duplicates	ChEBI34673_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34673_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34673_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34673_s0_p7.sdf