CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110318_p7 (11152)

Formula C₂₀H₃₁N₂O

MW 315.48

InChIKey OLAXNDRKNPEFSN-IETFVRDDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.99

logP 4.0817

PSA 52.66

MR 99.6778

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.48423

PM7_Total_Energy_ev -3536.6508

PM7_Electronic_Energy_ev -27828.6327

PM7_Dipole_Debye 25.98308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.913

PM7_LUMO_Energy_ev -3.697

PM7_COSMO_Area_square_ang 388.49

PM7_COSMO_Volue_cubic_ang 420.59

PM7_Electron_Affinity_ev 3.697

PM7_Ionization_Energy_ev 10.913

PM7_Energy_Gap_ev 7.216

PM7_Global_Hardness_ev 3.608

PM7_Global_Softness_ev 0.2771618625277162

PM7_Chemical_Potential_ev -7.305

PM7_Electronigativity_ev 7.305

PM7_Back_Donation_Energy_ev -0.902

PM7_Electrophilicity_ev 7.395097699556541

OPENEYE_Name 2-[5-(4-cyclohexylbutoxy)-1~{H}-indol-3-yl]ethylammonium

SMILES c1cc(cc2c1[nH]cc2CC[NH3+])OCCCCC3CCCCC3

Canonical_SMILES [NH3+]CCc1c[nH]c2c1cc(OCCCCC1CCCCC1)cc2

InChI 1/C20H30N2O/c21-12-11-17-15-22-20-10-9-18(14-19(17)20)23-13-5-4-8-16-6-2-1-3-7-16/h9-10,14-16,22H,1-8,11-13,21H2/p+1/fC20H31N2O/h21H/q+1

InChI_3D 1S/C20H30N2O/c21-12-11-17-15-22-20-10-9-18(14-19(17)20)23-13-5-4-8-16-6-2-1-3-7-16/h9-10,14-16,22H,1-8,11-13,21H2/p+1

AuxInfo 1/1/N:9,10,11,17,18,12,13,16,2,1,15,19,20,3,4,14,6,8,5,7,22,21,23/E:(2,3)(6,7)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s9;s9;s10;s11;s12s13;s6;s14;s16;s17;s15;s18;s4s7;s19;s8s20;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;-2.1501,-7.7906,0;-2.4943,-6.8517,0;-1.1658,-7.9677,0;-1.8478,-6.082,0;-.5193,-7.198,0;-.857,-6.2512,0;3.0028,-1.2636,0;-.8595,-4.5012,0;-.861,-3.5012,0;-.8624,-2.5012,0;3.3117,-2.2146,0;-.8639,-1.5013,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;-2.1508,-8.2906,0;-2.6424,-7.8777,0;-2.927,-7.1023,0;-2.8159,-6.4688,0;-.7332,-8.2183,0;-1.338,-8.4371,0;-2.2812,-5.8327,0;-1.6784,-5.6116,0;-.0852,-6.9499,0;-.1988,-7.5818,0;-.3644,-6.1656,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-1.3595,-4.502,0;-.3595,-4.5005,0;-1.361,-3.502,0;-.361,-3.5005,0;-1.3624,-2.502,0;-.3624,-2.5005,0;3.7873,-2.0602,0;2.8362,-2.3691,0;-1.3639,-1.502,0;-.3639,-1.5005,0;2.8483,1.7924,0;4.0962,-3.0112,0;3.1452,-3.3202,0;3.7752,-3.6413,0;

Duplicates CHEMBL110318_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110318_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110318_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110318_p7.sdf

Formula	C₂₀H₃₁N₂O
MW	315.48
InChIKey	OLAXNDRKNPEFSN-IETFVRDDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.99
logP	4.0817
PSA	52.66
MR	99.6778
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.48423
PM7_Total_Energy_ev	-3536.6508
PM7_Electronic_Energy_ev	-27828.6327
PM7_Dipole_Debye	25.98308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.913
PM7_LUMO_Energy_ev	-3.697
PM7_COSMO_Area_square_ang	388.49
PM7_COSMO_Volue_cubic_ang	420.59
PM7_Electron_Affinity_ev	3.697
PM7_Ionization_Energy_ev	10.913
PM7_Energy_Gap_ev	7.216
PM7_Global_Hardness_ev	3.608
PM7_Global_Softness_ev	0.2771618625277162
PM7_Chemical_Potential_ev	-7.305
PM7_Electronigativity_ev	7.305
PM7_Back_Donation_Energy_ev	-0.902
PM7_Electrophilicity_ev	7.395097699556541
OPENEYE_Name	2-[5-(4-cyclohexylbutoxy)-1~{H}-indol-3-yl]ethylammonium
SMILES	c1cc(cc2c1[nH]cc2CC[NH3+])OCCCCC3CCCCC3
Canonical_SMILES	[NH3+]CCc1c[nH]c2c1cc(OCCCCC1CCCCC1)cc2
InChI	1/C20H30N2O/c21-12-11-17-15-22-20-10-9-18(14-19(17)20)23-13-5-4-8-16-6-2-1-3-7-16/h9-10,14-16,22H,1-8,11-13,21H2/p+1/fC20H31N2O/h21H/q+1
InChI_3D	1S/C20H30N2O/c21-12-11-17-15-22-20-10-9-18(14-19(17)20)23-13-5-4-8-16-6-2-1-3-7-16/h9-10,14-16,22H,1-8,11-13,21H2/p+1
AuxInfo	1/1/N:9,10,11,17,18,12,13,16,2,1,15,19,20,3,4,14,6,8,5,7,22,21,23/E:(2,3)(6,7)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s9;s9;s10;s11;s12s13;s6;s14;s16;s17;s15;s18;s4s7;s19;s8s20;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;-2.1501,-7.7906,0;-2.4943,-6.8517,0;-1.1658,-7.9677,0;-1.8478,-6.082,0;-.5193,-7.198,0;-.857,-6.2512,0;3.0028,-1.2636,0;-.8595,-4.5012,0;-.861,-3.5012,0;-.8624,-2.5012,0;3.3117,-2.2146,0;-.8639,-1.5013,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;-2.1508,-8.2906,0;-2.6424,-7.8777,0;-2.927,-7.1023,0;-2.8159,-6.4688,0;-.7332,-8.2183,0;-1.338,-8.4371,0;-2.2812,-5.8327,0;-1.6784,-5.6116,0;-.0852,-6.9499,0;-.1988,-7.5818,0;-.3644,-6.1656,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-1.3595,-4.502,0;-.3595,-4.5005,0;-1.361,-3.502,0;-.361,-3.5005,0;-1.3624,-2.502,0;-.3624,-2.5005,0;3.7873,-2.0602,0;2.8362,-2.3691,0;-1.3639,-1.502,0;-.3639,-1.5005,0;2.8483,1.7924,0;4.0962,-3.0112,0;3.1452,-3.3202,0;3.7752,-3.6413,0;
Duplicates	CHEMBL110318_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110318_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110318_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110318_p7.sdf