CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110554_p0 (11412)

Formula C₂₆H₃₆N₂O₂

MW 408.58

InChIKey GGFUMRNRAPYKQU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.73

logP 5.6256

PSA 32.78

MR 128.803

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.62559

PM7_Total_Energy_ev -4641.88167

PM7_Electronic_Energy_ev -44805.35839

PM7_Dipole_Debye 5.79111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.074

PM7_LUMO_Energy_ev 0.157

PM7_COSMO_Area_square_ang 420.27

PM7_COSMO_Volue_cubic_ang 556.21

PM7_Electron_Affinity_ev -0.157

PM7_Ionization_Energy_ev 8.074

PM7_Energy_Gap_ev 8.231

PM7_Global_Hardness_ev 4.1155

PM7_Global_Softness_ev 0.2429838415745353

PM7_Chemical_Potential_ev -3.9585

PM7_Electronigativity_ev 3.9585

PM7_Back_Donation_Energy_ev -1.028875

PM7_Electrophilicity_ev 1.9037446543554855

OPENEYE_Name 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-1-(4-pyrrolidin-1-ylphenyl)hexan-1-one

SMILES c1ccc(c(c1)CN(CC)CCCCCC(=O)c2ccc(cc2)N3CCCC3)OC

Canonical_SMILES CCN(Cc1ccccc1OC)CCCCCC(=O)c1ccc(cc1)N1CCCC1

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

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

AuxInfo 1/0/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)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.5529,12.0623,0;5.6891,12.5661,0;1.3645,4.0568,0;-.3705,4.0542,0;6.5544,11.0623,0;1.366,3.0516,0;-.369,3.049,0;4.8178,12.0647,0;.4962,4.553,0;5.6832,10.5609,0;.4993,2.5426,0;4.8105,11.0596,0;.4947,5.553,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;7.4198,7.5636,0;3.0784,11.0621,0;5.6847,9.5609,0;1.3599,6.0543,0;2.2252,6.5556,0;3.0905,7.057,0;3.9557,7.5583,0;6.553,8.0623,0;4.821,8.0596,0;.5008,1.5426,0;5.6862,8.5609,0;-.3721,6.0517,0;3.9437,10.5608,0;6.9863,12.3117,0;5.6905,13.0661,0;1.7967,4.3081,0;-.8036,4.3041,0;6.9874,10.8123,0;1.8001,2.8036,0;-.8024,2.7996,0;4.3859,12.3166,0;.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;7.6691,7.997,0;7.1705,7.1302,0;7.8532,7.3142,0;3.329,11.4947,0;2.8278,10.6294,0;2.6457,11.3127,0;6.1847,9.5617,0;5.1847,9.5602,0;1.1093,6.4869,0;1.6106,5.6217,0;1.9745,6.9883,0;2.4759,6.123,0;2.8398,7.4896,0;3.3411,6.6243,0;3.705,7.9909,0;4.2064,7.1257,0;6.3037,7.6289,0;6.8024,8.4957,0;4.5703,8.4922,0;5.0716,7.627,0;

Duplicates CHEMBL110554_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110554_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110554_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110554_p0.sdf

Formula	C₂₆H₃₆N₂O₂
MW	408.58
InChIKey	GGFUMRNRAPYKQU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.73
logP	5.6256
PSA	32.78
MR	128.803
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.62559
PM7_Total_Energy_ev	-4641.88167
PM7_Electronic_Energy_ev	-44805.35839
PM7_Dipole_Debye	5.79111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.074
PM7_LUMO_Energy_ev	0.157
PM7_COSMO_Area_square_ang	420.27
PM7_COSMO_Volue_cubic_ang	556.21
PM7_Electron_Affinity_ev	-0.157
PM7_Ionization_Energy_ev	8.074
PM7_Energy_Gap_ev	8.231
PM7_Global_Hardness_ev	4.1155
PM7_Global_Softness_ev	0.2429838415745353
PM7_Chemical_Potential_ev	-3.9585
PM7_Electronigativity_ev	3.9585
PM7_Back_Donation_Energy_ev	-1.028875
PM7_Electrophilicity_ev	1.9037446543554855
OPENEYE_Name	6-[ethyl-[(2-methoxyphenyl)methyl]amino]-1-(4-pyrrolidin-1-ylphenyl)hexan-1-one
SMILES	c1ccc(c(c1)CN(CC)CCCCCC(=O)c2ccc(cc2)N3CCCC3)OC
Canonical_SMILES	CCN(Cc1ccccc1OC)CCCCCC(=O)c1ccc(cc1)N1CCCC1
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
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
AuxInfo	1/0/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)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.5529,12.0623,0;5.6891,12.5661,0;1.3645,4.0568,0;-.3705,4.0542,0;6.5544,11.0623,0;1.366,3.0516,0;-.369,3.049,0;4.8178,12.0647,0;.4962,4.553,0;5.6832,10.5609,0;.4993,2.5426,0;4.8105,11.0596,0;.4947,5.553,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;7.4198,7.5636,0;3.0784,11.0621,0;5.6847,9.5609,0;1.3599,6.0543,0;2.2252,6.5556,0;3.0905,7.057,0;3.9557,7.5583,0;6.553,8.0623,0;4.821,8.0596,0;.5008,1.5426,0;5.6862,8.5609,0;-.3721,6.0517,0;3.9437,10.5608,0;6.9863,12.3117,0;5.6905,13.0661,0;1.7967,4.3081,0;-.8036,4.3041,0;6.9874,10.8123,0;1.8001,2.8036,0;-.8024,2.7996,0;4.3859,12.3166,0;.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;7.6691,7.997,0;7.1705,7.1302,0;7.8532,7.3142,0;3.329,11.4947,0;2.8278,10.6294,0;2.6457,11.3127,0;6.1847,9.5617,0;5.1847,9.5602,0;1.1093,6.4869,0;1.6106,5.6217,0;1.9745,6.9883,0;2.4759,6.123,0;2.8398,7.4896,0;3.3411,6.6243,0;3.705,7.9909,0;4.2064,7.1257,0;6.3037,7.6289,0;6.8024,8.4957,0;4.5703,8.4922,0;5.0716,7.627,0;
Duplicates	CHEMBL110554_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110554_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110554_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110554_p0.sdf