CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110554_p7 (11413)

Formula C₂₆H₃₇N₂O₂

MW 409.59

InChIKey GGFUMRNRAPYKQU-KSONDJHRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.73

logP 4.2085

PSA 33.98

MR 130.06

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.27568

PM7_Total_Energy_ev -4650.27942

PM7_Electronic_Energy_ev -45547.68884

PM7_Dipole_Debye 4.79087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.329

PM7_LUMO_Energy_ev -2.915

PM7_COSMO_Area_square_ang 426.16

PM7_COSMO_Volue_cubic_ang 544.96

PM7_Electron_Affinity_ev 2.915

PM7_Ionization_Energy_ev 10.329

PM7_Energy_Gap_ev 7.414

PM7_Global_Hardness_ev 3.707

PM7_Global_Softness_ev 0.2697599136768276

PM7_Chemical_Potential_ev -6.622

PM7_Electronigativity_ev 6.622

PM7_Back_Donation_Energy_ev -0.92675

PM7_Electrophilicity_ev 5.914605341246291

OPENEYE_Name (~{R})-ethyl-[(2-methoxyphenyl)methyl]-[6-oxo-6-(4-pyrrolidin-1-ylphenyl)hexyl]ammonium

SMILES c1ccc(c(c1)C[NH+](CC)CCCCCC(=O)c2ccc(cc2)N3CCCC3)OC

Canonical_SMILES COc1ccccc1C[N@@H+](CCCCCC(=O)c1ccc(cc1)N1CCCC1)CC

InChI 1/C26H36N2O2/c1-3-27(21-23-11-6-7-13-26(23)30-2)18-8-4-5-12-25(29)22-14-16-24(17-15-22)28-19-9-10-20-28/h6-7,11,13-17H,3-5,8-10,12,18-21H2,1-2H3/p+1/fC26H37N2O2/h27H/q+1

InChI_3D 1S/C26H36N2O2/c1-3-27(21-23-11-6-7-13-26(23)30-2)18-8-4-5-12-25(29)22-14-16-24(17-15-22)28-19-9-10-20-28/h6-7,11,13-17H,3-5,8-10,12,18-21H2,1-2H3/p+1

AuxInfo 1/1/N:18,19,25,23,22,1,2,24,14,15,5,21,8,3,4,6,7,26,16,17,20,9,10,11,13,12,28,27,29,30/E:(9,10)(14,15)(16,17)(19,20)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;s9;;s14;s14;s15;;;s10;s13;s21;s22;s23;s18;s24;s11s16s17;s20s25s26;d13;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;/rC:-7.2073,5.9461,0;-6.7111,5.0779,0;1.3645,4.0568,0;-.3705,4.0542,0;-6.7086,6.8129,0;1.366,3.0516,0;-.369,3.049,0;-5.7059,5.0765,0;.4962,4.553,0;-5.7034,6.8115,0;.4993,2.5426,0;-5.1969,5.9433,0;.4947,5.553,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.7087,10.2786,0;-3.6982,5.0751,0;-5.2047,7.6783,0;-.3721,6.0517,0;-1.2389,6.5503,0;-2.1057,7.049,0;-2.9725,7.5477,0;-4.2074,9.4118,0;-3.8393,8.0464,0;.5008,1.5426,0;-4.7061,8.5451,0;1.3599,6.0543,0;-4.1969,5.9418,0;-7.7073,5.9468,0;-6.9623,4.6456,0;1.7967,4.3081,0;-.8036,4.3041,0;-6.9586,7.2459,0;1.8001,2.8036,0;-.8024,2.7996,0;-5.4578,4.6424,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-4.1421,10.528,0;-3.2753,10.0293,0;-3.4594,10.712,0;-4.1316,4.8257,0;-3.2648,5.3245,0;-3.4488,4.6417,0;-4.7713,7.4289,0;-5.6381,7.9276,0;-.6215,5.6183,0;-.1228,6.4851,0;-1.4882,6.117,0;-.9896,6.9837,0;-2.355,6.6156,0;-1.8564,7.4824,0;-3.2218,7.1143,0;-2.7231,7.9811,0;-3.774,9.1625,0;-4.6408,9.6612,0;-4.0886,7.613,0;-3.5899,8.4798,0;-5.1395,8.7944,0;

Duplicates CHEMBL110554_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110554_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110554_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110554_p7.sdf

Formula	C₂₆H₃₇N₂O₂
MW	409.59
InChIKey	GGFUMRNRAPYKQU-KSONDJHRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.73
logP	4.2085
PSA	33.98
MR	130.06
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.27568
PM7_Total_Energy_ev	-4650.27942
PM7_Electronic_Energy_ev	-45547.68884
PM7_Dipole_Debye	4.79087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.329
PM7_LUMO_Energy_ev	-2.915
PM7_COSMO_Area_square_ang	426.16
PM7_COSMO_Volue_cubic_ang	544.96
PM7_Electron_Affinity_ev	2.915
PM7_Ionization_Energy_ev	10.329
PM7_Energy_Gap_ev	7.414
PM7_Global_Hardness_ev	3.707
PM7_Global_Softness_ev	0.2697599136768276
PM7_Chemical_Potential_ev	-6.622
PM7_Electronigativity_ev	6.622
PM7_Back_Donation_Energy_ev	-0.92675
PM7_Electrophilicity_ev	5.914605341246291
OPENEYE_Name	(~{R})-ethyl-[(2-methoxyphenyl)methyl]-[6-oxo-6-(4-pyrrolidin-1-ylphenyl)hexyl]ammonium
SMILES	c1ccc(c(c1)C[NH+](CC)CCCCCC(=O)c2ccc(cc2)N3CCCC3)OC
Canonical_SMILES	COc1ccccc1C[N@@H+](CCCCCC(=O)c1ccc(cc1)N1CCCC1)CC
InChI	1/C26H36N2O2/c1-3-27(21-23-11-6-7-13-26(23)30-2)18-8-4-5-12-25(29)22-14-16-24(17-15-22)28-19-9-10-20-28/h6-7,11,13-17H,3-5,8-10,12,18-21H2,1-2H3/p+1/fC26H37N2O2/h27H/q+1
InChI_3D	1S/C26H36N2O2/c1-3-27(21-23-11-6-7-13-26(23)30-2)18-8-4-5-12-25(29)22-14-16-24(17-15-22)28-19-9-10-20-28/h6-7,11,13-17H,3-5,8-10,12,18-21H2,1-2H3/p+1
AuxInfo	1/1/N:18,19,25,23,22,1,2,24,14,15,5,21,8,3,4,6,7,26,16,17,20,9,10,11,13,12,28,27,29,30/E:(9,10)(14,15)(16,17)(19,20)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;s9;;s14;s14;s15;;;s10;s13;s21;s22;s23;s18;s24;s11s16s17;s20s25s26;d13;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;/rC:-7.2073,5.9461,0;-6.7111,5.0779,0;1.3645,4.0568,0;-.3705,4.0542,0;-6.7086,6.8129,0;1.366,3.0516,0;-.369,3.049,0;-5.7059,5.0765,0;.4962,4.553,0;-5.7034,6.8115,0;.4993,2.5426,0;-5.1969,5.9433,0;.4947,5.553,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.7087,10.2786,0;-3.6982,5.0751,0;-5.2047,7.6783,0;-.3721,6.0517,0;-1.2389,6.5503,0;-2.1057,7.049,0;-2.9725,7.5477,0;-4.2074,9.4118,0;-3.8393,8.0464,0;.5008,1.5426,0;-4.7061,8.5451,0;1.3599,6.0543,0;-4.1969,5.9418,0;-7.7073,5.9468,0;-6.9623,4.6456,0;1.7967,4.3081,0;-.8036,4.3041,0;-6.9586,7.2459,0;1.8001,2.8036,0;-.8024,2.7996,0;-5.4578,4.6424,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-4.1421,10.528,0;-3.2753,10.0293,0;-3.4594,10.712,0;-4.1316,4.8257,0;-3.2648,5.3245,0;-3.4488,4.6417,0;-4.7713,7.4289,0;-5.6381,7.9276,0;-.6215,5.6183,0;-.1228,6.4851,0;-1.4882,6.117,0;-.9896,6.9837,0;-2.355,6.6156,0;-1.8564,7.4824,0;-3.2218,7.1143,0;-2.7231,7.9811,0;-3.774,9.1625,0;-4.6408,9.6612,0;-4.0886,7.613,0;-3.5899,8.4798,0;-5.1395,8.7944,0;
Duplicates	CHEMBL110554_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110554_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110554_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110554_p7.sdf