CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189102_p0 (2531136)

Formula C₂₃H₃₆N₂O

MW 356.55

InChIKey KRICXPIAKQTZMM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.02

logP 5.8786

PSA 39.26

MR 113.368

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.64122

PM7_Total_Energy_ev -3979.23981

PM7_Electronic_Energy_ev -34657.42848

PM7_Dipole_Debye 1.97571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.269

PM7_LUMO_Energy_ev -0.118

PM7_COSMO_Area_square_ang 427.19

PM7_COSMO_Volue_cubic_ang 490.34

PM7_Electron_Affinity_ev 0.118

PM7_Ionization_Energy_ev 8.269

PM7_Energy_Gap_ev 8.151

PM7_Global_Hardness_ev 4.0755

PM7_Global_Softness_ev 0.245368666421298

PM7_Chemical_Potential_ev -4.1935

PM7_Electronigativity_ev 4.1935

PM7_Back_Donation_Energy_ev -1.018875

PM7_Electrophilicity_ev 2.1574582566556253

OPENEYE_Name 3-[2-[butyl(2-cycloheptylethyl)amino]ethyl]-1~{H}-indol-6-ol

SMILES c1cc(cc2c1c(c[nH]2)CCN(CCC3CCCCCC3)CCCC)O

Canonical_SMILES CCCCN(CCc1c[nH]c2c1ccc(c2)O)CCC1CCCCCC1

InChI 1/C23H36N2O/c1-2-3-14-25(15-12-19-8-6-4-5-7-9-19)16-13-20-18-24-23-17-21(26)10-11-22(20)23/h10-11,17-19,24,26H,2-9,12-16H2,1H3

InChI_3D 1S/C23H36N2O/c1-2-3-14-25(15-12-19-8-6-4-5-7-9-19)16-13-20-18-24-23-17-21(26)10-11-22(20)23/h10-11,17-19,24,26H,2-9,12-16H2,1H3

AuxInfo 1/0/N:16,19,20,9,10,11,12,13,14,2,1,18,17,23,22,21,3,4,15,6,8,5,7,24,25,26/E:(4,5)(6,7)(8,9)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d4s5;s3d5;s2d3;;s9;s9;s10;s11;s12;s13s14;;s6;s15;s16;s19;s17;s18;s20;s4s7;s21s22s23;s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;/rC:.868,-.4978,0;;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;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;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;2.6938,1.3169,0;3.6207,-3.1657,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;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;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;2.8483,1.7924,0;-1.2998,1.252,0;

Duplicates CHEMBL5189102_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189102_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189102_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189102_p0.sdf

Formula	C₂₃H₃₆N₂O
MW	356.55
InChIKey	KRICXPIAKQTZMM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.02
logP	5.8786
PSA	39.26
MR	113.368
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.64122
PM7_Total_Energy_ev	-3979.23981
PM7_Electronic_Energy_ev	-34657.42848
PM7_Dipole_Debye	1.97571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.269
PM7_LUMO_Energy_ev	-0.118
PM7_COSMO_Area_square_ang	427.19
PM7_COSMO_Volue_cubic_ang	490.34
PM7_Electron_Affinity_ev	0.118
PM7_Ionization_Energy_ev	8.269
PM7_Energy_Gap_ev	8.151
PM7_Global_Hardness_ev	4.0755
PM7_Global_Softness_ev	0.245368666421298
PM7_Chemical_Potential_ev	-4.1935
PM7_Electronigativity_ev	4.1935
PM7_Back_Donation_Energy_ev	-1.018875
PM7_Electrophilicity_ev	2.1574582566556253
OPENEYE_Name	3-[2-[butyl(2-cycloheptylethyl)amino]ethyl]-1~{H}-indol-6-ol
SMILES	c1cc(cc2c1c(c[nH]2)CCN(CCC3CCCCCC3)CCCC)O
Canonical_SMILES	CCCCN(CCc1c[nH]c2c1ccc(c2)O)CCC1CCCCCC1
InChI	1/C23H36N2O/c1-2-3-14-25(15-12-19-8-6-4-5-7-9-19)16-13-20-18-24-23-17-21(26)10-11-22(20)23/h10-11,17-19,24,26H,2-9,12-16H2,1H3
InChI_3D	1S/C23H36N2O/c1-2-3-14-25(15-12-19-8-6-4-5-7-9-19)16-13-20-18-24-23-17-21(26)10-11-22(20)23/h10-11,17-19,24,26H,2-9,12-16H2,1H3
AuxInfo	1/0/N:16,19,20,9,10,11,12,13,14,2,1,18,17,23,22,21,3,4,15,6,8,5,7,24,25,26/E:(4,5)(6,7)(8,9)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d4s5;s3d5;s2d3;;s9;s9;s10;s11;s12;s13s14;;s6;s15;s16;s19;s17;s18;s20;s4s7;s21s22s23;s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;/rC:.868,-.4978,0;;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;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;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;2.6938,1.3169,0;3.6207,-3.1657,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;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;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;2.8483,1.7924,0;-1.2998,1.252,0;
Duplicates	CHEMBL5189102_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189102_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189102_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189102_p0.sdf