CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110318_p0 (11151)

Formula C₂₀H₃₀N₂O

MW 314.47

InChIKey OLAXNDRKNPEFSN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.99

logP 5.4988

PSA 51.04

MR 98.4201

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.88855

PM7_Total_Energy_ev -3529.58675

PM7_Electronic_Energy_ev -27533.30023

PM7_Dipole_Debye 2.90304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.198

PM7_LUMO_Energy_ev -0.139

PM7_COSMO_Area_square_ang 384.87

PM7_COSMO_Volue_cubic_ang 417.96

PM7_Electron_Affinity_ev 0.139

PM7_Ionization_Energy_ev 8.198

PM7_Energy_Gap_ev 8.059

PM7_Global_Hardness_ev 4.0295

PM7_Global_Softness_ev 0.24816974810770567

PM7_Chemical_Potential_ev -4.1685

PM7_Electronigativity_ev 4.1685

PM7_Back_Donation_Energy_ev -1.007375

PM7_Electrophilicity_ev 2.1561474438515944

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

SMILES c1cc(cc2c1[nH]cc2CCN)OCCCCC3CCCCC3

Canonical_SMILES NCCc1c[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

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

AuxInfo 1/0/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)/rA:53nCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.5272,-1.4181,0;3.4783,-1.1091,0;-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;2.8362,-2.3691,0;3.7873,-2.0602,0;-1.3639,-1.502,0;-.3639,-1.5005,0;2.8483,1.7924,0;3.2861,-3.5373,0;4.1098,-3.2697,0;

Duplicates CHEMBL110318_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110318_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110318_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110318_p0.sdf

Formula	C₂₀H₃₀N₂O
MW	314.47
InChIKey	OLAXNDRKNPEFSN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.99
logP	5.4988
PSA	51.04
MR	98.4201
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.88855
PM7_Total_Energy_ev	-3529.58675
PM7_Electronic_Energy_ev	-27533.30023
PM7_Dipole_Debye	2.90304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.198
PM7_LUMO_Energy_ev	-0.139
PM7_COSMO_Area_square_ang	384.87
PM7_COSMO_Volue_cubic_ang	417.96
PM7_Electron_Affinity_ev	0.139
PM7_Ionization_Energy_ev	8.198
PM7_Energy_Gap_ev	8.059
PM7_Global_Hardness_ev	4.0295
PM7_Global_Softness_ev	0.24816974810770567
PM7_Chemical_Potential_ev	-4.1685
PM7_Electronigativity_ev	4.1685
PM7_Back_Donation_Energy_ev	-1.007375
PM7_Electrophilicity_ev	2.1561474438515944
OPENEYE_Name	2-[5-(4-cyclohexylbutoxy)-1~{H}-indol-3-yl]ethanamine
SMILES	c1cc(cc2c1[nH]cc2CCN)OCCCCC3CCCCC3
Canonical_SMILES	NCCc1c[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
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
AuxInfo	1/0/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)/rA:53nCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.5272,-1.4181,0;3.4783,-1.1091,0;-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;2.8362,-2.3691,0;3.7873,-2.0602,0;-1.3639,-1.502,0;-.3639,-1.5005,0;2.8483,1.7924,0;3.2861,-3.5373,0;4.1098,-3.2697,0;
Duplicates	CHEMBL110318_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110318_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110318_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110318_p0.sdf