CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111376_p0 (12385)

Formula C₁₅H₂₂N₂O

MW 246.35

InChIKey NCBRBANXBGKQFO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 6

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 3.14

logP 3.9384

PSA 51.04

MR 76.4991

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.22611

PM7_Total_Energy_ev -2806.90832

PM7_Electronic_Energy_ev -19288.84399

PM7_Dipole_Debye 2.8953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.198

PM7_LUMO_Energy_ev -0.14

PM7_COSMO_Area_square_ang 311.72

PM7_COSMO_Volue_cubic_ang 324.73

PM7_Electron_Affinity_ev 0.14

PM7_Ionization_Energy_ev 8.198

PM7_Energy_Gap_ev 8.058

PM7_Global_Hardness_ev 4.029

PM7_Global_Softness_ev 0.2482005460412013

PM7_Chemical_Potential_ev -4.169

PM7_Electronigativity_ev 4.169

PM7_Back_Donation_Energy_ev -1.00725

PM7_Electrophilicity_ev 2.156932365351204

OPENEYE_Name 2-(5-pentoxy-1~{H}-indol-3-yl)ethanamine

SMILES c1cc(cc2c1[nH]cc2CCN)OCCCCC

Canonical_SMILES CCCCCOc1ccc2c(c1)c(CCN)c[nH]2

InChI 1/C15H22N2O/c1-2-3-4-9-18-13-5-6-15-14(10-13)12(7-8-16)11-17-15/h5-6,10-11,17H,2-4,7-9,16H2,1H3

InChI_3D 1S/C15H22N2O/c1-2-3-4-9-18-13-5-6-15-14(10-13)12(7-8-16)11-17-15/h5-6,10-11,17H,2-4,7-9,16H2,1H3

AuxInfo 1/0/N:9,11,12,13,2,1,10,14,15,3,4,6,8,5,7,17,16,18/rA:40nCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6;s9;s11;s12;s10;s13;s4s7;s14;s8s15;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;/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;;.1405,-4.4998,0;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;.1398,-3.9998,0;.1412,-4.9998,0;.6405,-4.4991,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-1.3595,-4.502,0;-.8588,-5.0012,0;-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 CHEMBL111376_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111376_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111376_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111376_p0.sdf

Formula	C₁₅H₂₂N₂O
MW	246.35
InChIKey	NCBRBANXBGKQFO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	6
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	3.14
logP	3.9384
PSA	51.04
MR	76.4991
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.22611
PM7_Total_Energy_ev	-2806.90832
PM7_Electronic_Energy_ev	-19288.84399
PM7_Dipole_Debye	2.8953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.198
PM7_LUMO_Energy_ev	-0.14
PM7_COSMO_Area_square_ang	311.72
PM7_COSMO_Volue_cubic_ang	324.73
PM7_Electron_Affinity_ev	0.14
PM7_Ionization_Energy_ev	8.198
PM7_Energy_Gap_ev	8.058
PM7_Global_Hardness_ev	4.029
PM7_Global_Softness_ev	0.2482005460412013
PM7_Chemical_Potential_ev	-4.169
PM7_Electronigativity_ev	4.169
PM7_Back_Donation_Energy_ev	-1.00725
PM7_Electrophilicity_ev	2.156932365351204
OPENEYE_Name	2-(5-pentoxy-1~{H}-indol-3-yl)ethanamine
SMILES	c1cc(cc2c1[nH]cc2CCN)OCCCCC
Canonical_SMILES	CCCCCOc1ccc2c(c1)c(CCN)c[nH]2
InChI	1/C15H22N2O/c1-2-3-4-9-18-13-5-6-15-14(10-13)12(7-8-16)11-17-15/h5-6,10-11,17H,2-4,7-9,16H2,1H3
InChI_3D	1S/C15H22N2O/c1-2-3-4-9-18-13-5-6-15-14(10-13)12(7-8-16)11-17-15/h5-6,10-11,17H,2-4,7-9,16H2,1H3
AuxInfo	1/0/N:9,11,12,13,2,1,10,14,15,3,4,6,8,5,7,17,16,18/rA:40nCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6;s9;s11;s12;s10;s13;s4s7;s14;s8s15;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;/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;;.1405,-4.4998,0;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;.1398,-3.9998,0;.1412,-4.9998,0;.6405,-4.4991,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-1.3595,-4.502,0;-.8588,-5.0012,0;-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	CHEMBL111376_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111376_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111376_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111376_p0.sdf