CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186889_p0 (2528774)

Formula C₂₇H₄₂N₂O₂

MW 426.64

InChIKey QUOFUFOKIMRNON-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.51

logP 6.7344

PSA 45.33

MR 132.458

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.8526

PM7_Total_Energy_ev -4847.11317

PM7_Electronic_Energy_ev -44756.50106

PM7_Dipole_Debye 4.73005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.229

PM7_LUMO_Energy_ev -0.128

PM7_COSMO_Area_square_ang 506.45

PM7_COSMO_Volue_cubic_ang 581.85

PM7_Electron_Affinity_ev 0.128

PM7_Ionization_Energy_ev 8.229

PM7_Energy_Gap_ev 8.101

PM7_Global_Hardness_ev 4.0505

PM7_Global_Softness_ev 0.2468831008517467

PM7_Chemical_Potential_ev -4.1785

PM7_Electronigativity_ev 4.1785

PM7_Back_Donation_Energy_ev -1.012625

PM7_Electrophilicity_ev 2.1552724663621774

OPENEYE_Name [3-[2-[butyl(2-cycloheptylethyl)amino]ethyl]-1~{H}-indol-7-yl] 2-methylpropanoate

SMILES c1cc2c(c[nH]c2c(c1)OC(=O)C(C)C)CCN(CCC3CCCCCC3)CCCC

Canonical_SMILES CCCCN(CCc1c[nH]c2c1cccc2OC(=O)C(C)C)CCC1CCCCCC1

InChI 1/C27H42N2O2/c1-4-5-17-29(18-15-22-11-8-6-7-9-12-22)19-16-23-20-28-26-24(23)13-10-14-25(26)31-27(30)21(2)3/h10,13-14,20-22,28H,4-9,11-12,15-19H2,1-3H3

InChI_3D 1S/C27H42N2O2/c1-4-5-17-29(18-15-22-11-8-6-7-9-12-22)19-16-23-20-28-26-24(23)13-10-14-25(26)31-27(30)21(2)3/h10,13-14,20-22,28H,4-9,11-12,15-19H2,1-3H3

AuxInfo 1/0/N:17,18,19,22,23,10,11,12,13,1,14,15,2,3,21,20,26,25,24,4,27,16,6,5,8,7,9,28,29,30,31/E:(2,3)(6,7)(8,9)(11,12)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4s5;d5;d3s7;;;s10;s10;s11;s12;s13;s14s15;;;;s6;s16;s17;s22;s20;s21;s23;s9s18s19;s4s7;s24s25s26;d9;s8s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;/rC:;.868,-.4978,0;0,1.0058,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,1.5138,0;.002,3.0138,0;9.0773,-5.3244,0;8.3036,-5.9579,0;9.0619,-4.3175,0;7.3184,-5.7498,0;8.2649,-3.7031,0;6.865,-4.8551,0;7.2887,-3.9456,0;.944,-6.1382,0;-.998,4.0138,0;1.002,4.0138,0;3.0028,-1.2636,0;5.577,-3.5816,0;1.6132,-5.3951,0;2.2824,-4.6519,0;3.3117,-2.2146,0;4.5988,-3.3737,0;2.9515,-3.9088,0;.002,4.0138,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.8641,2.5138,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;3.7858,.5023,0;9.5631,-5.2061,0;9.3004,-5.7719,0;8.6988,-6.2642,0;8.0935,-6.4116,0;9.2716,-3.8635,0;9.551,-4.421,0;7.3272,-6.2497,0;6.8331,-5.8702,0;8.0398,-3.2566,0;8.6503,-3.3846,0;6.4797,-5.1737,0;6.4694,-4.5494,0;7.2802,-3.4456,0;1.3156,-6.4727,0;.5725,-5.8036,0;.6095,-6.5097,0;-.998,3.5138,0;-.998,4.5138,0;-1.498,4.0138,0;1.002,4.5138,0;1.002,3.5138,0;1.502,4.0138,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.473,-4.0707,0;5.681,-3.0926,0;1.2417,-5.0605,0;1.9848,-5.7296,0;1.9108,-4.3174,0;2.6539,-4.9865,0;3.7873,-2.0602,0;2.8362,-2.3691,0;4.4949,-3.8627,0;4.7028,-2.8846,0;2.58,-3.5742,0;3.3231,-4.2434,0;.002,4.5138,0;2.8483,1.7924,0;

Duplicates CHEMBL5186889_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186889_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186889_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186889_p0.sdf

Formula	C₂₇H₄₂N₂O₂
MW	426.64
InChIKey	QUOFUFOKIMRNON-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.51
logP	6.7344
PSA	45.33
MR	132.458
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.8526
PM7_Total_Energy_ev	-4847.11317
PM7_Electronic_Energy_ev	-44756.50106
PM7_Dipole_Debye	4.73005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.229
PM7_LUMO_Energy_ev	-0.128
PM7_COSMO_Area_square_ang	506.45
PM7_COSMO_Volue_cubic_ang	581.85
PM7_Electron_Affinity_ev	0.128
PM7_Ionization_Energy_ev	8.229
PM7_Energy_Gap_ev	8.101
PM7_Global_Hardness_ev	4.0505
PM7_Global_Softness_ev	0.2468831008517467
PM7_Chemical_Potential_ev	-4.1785
PM7_Electronigativity_ev	4.1785
PM7_Back_Donation_Energy_ev	-1.012625
PM7_Electrophilicity_ev	2.1552724663621774
OPENEYE_Name	[3-[2-[butyl(2-cycloheptylethyl)amino]ethyl]-1~{H}-indol-7-yl] 2-methylpropanoate
SMILES	c1cc2c(c[nH]c2c(c1)OC(=O)C(C)C)CCN(CCC3CCCCCC3)CCCC
Canonical_SMILES	CCCCN(CCc1c[nH]c2c1cccc2OC(=O)C(C)C)CCC1CCCCCC1
InChI	1/C27H42N2O2/c1-4-5-17-29(18-15-22-11-8-6-7-9-12-22)19-16-23-20-28-26-24(23)13-10-14-25(26)31-27(30)21(2)3/h10,13-14,20-22,28H,4-9,11-12,15-19H2,1-3H3
InChI_3D	1S/C27H42N2O2/c1-4-5-17-29(18-15-22-11-8-6-7-9-12-22)19-16-23-20-28-26-24(23)13-10-14-25(26)31-27(30)21(2)3/h10,13-14,20-22,28H,4-9,11-12,15-19H2,1-3H3
AuxInfo	1/0/N:17,18,19,22,23,10,11,12,13,1,14,15,2,3,21,20,26,25,24,4,27,16,6,5,8,7,9,28,29,30,31/E:(2,3)(6,7)(8,9)(11,12)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4s5;d5;d3s7;;;s10;s10;s11;s12;s13;s14s15;;;;s6;s16;s17;s22;s20;s21;s23;s9s18s19;s4s7;s24s25s26;d9;s8s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;/rC:;.868,-.4978,0;0,1.0058,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,1.5138,0;.002,3.0138,0;9.0773,-5.3244,0;8.3036,-5.9579,0;9.0619,-4.3175,0;7.3184,-5.7498,0;8.2649,-3.7031,0;6.865,-4.8551,0;7.2887,-3.9456,0;.944,-6.1382,0;-.998,4.0138,0;1.002,4.0138,0;3.0028,-1.2636,0;5.577,-3.5816,0;1.6132,-5.3951,0;2.2824,-4.6519,0;3.3117,-2.2146,0;4.5988,-3.3737,0;2.9515,-3.9088,0;.002,4.0138,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.8641,2.5138,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;3.7858,.5023,0;9.5631,-5.2061,0;9.3004,-5.7719,0;8.6988,-6.2642,0;8.0935,-6.4116,0;9.2716,-3.8635,0;9.551,-4.421,0;7.3272,-6.2497,0;6.8331,-5.8702,0;8.0398,-3.2566,0;8.6503,-3.3846,0;6.4797,-5.1737,0;6.4694,-4.5494,0;7.2802,-3.4456,0;1.3156,-6.4727,0;.5725,-5.8036,0;.6095,-6.5097,0;-.998,3.5138,0;-.998,4.5138,0;-1.498,4.0138,0;1.002,4.5138,0;1.002,3.5138,0;1.502,4.0138,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.473,-4.0707,0;5.681,-3.0926,0;1.2417,-5.0605,0;1.9848,-5.7296,0;1.9108,-4.3174,0;2.6539,-4.9865,0;3.7873,-2.0602,0;2.8362,-2.3691,0;4.4949,-3.8627,0;4.7028,-2.8846,0;2.58,-3.5742,0;3.3231,-4.2434,0;.002,4.5138,0;2.8483,1.7924,0;
Duplicates	CHEMBL5186889_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186889_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186889_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186889_p0.sdf