CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111912_p0 (13013)

Formula C₁₈H₂₉NO

MW 275.43

InChIKey BPPADXBXONCLQT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.68

logP 4.7997

PSA 35.25

MR 86.7224

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.68182

PM7_Total_Energy_ev -3084.57889

PM7_Electronic_Energy_ev -23457.74537

PM7_Dipole_Debye 2.40906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.669

PM7_LUMO_Energy_ev 0.211

PM7_COSMO_Area_square_ang 349.48

PM7_COSMO_Volue_cubic_ang 381.82

PM7_Electron_Affinity_ev -0.211

PM7_Ionization_Energy_ev 8.669

PM7_Energy_Gap_ev 8.88

PM7_Global_Hardness_ev 4.44

PM7_Global_Softness_ev 0.22522522522522523

PM7_Chemical_Potential_ev -4.229

PM7_Electronigativity_ev 4.229

PM7_Back_Donation_Energy_ev -1.11

PM7_Electrophilicity_ev 2.0140136261261263

OPENEYE_Name 2-[5-(3-cyclohexylpropyl)-2-methoxy-phenyl]ethanamine

SMILES c1cc(c(cc1CCCC2CCCCC2)CCN)OC

Canonical_SMILES NCCc1cc(CCCC2CCCCC2)ccc1OC

InChI 1/C18H29NO/c1-20-18-11-10-16(14-17(18)12-13-19)9-5-8-15-6-3-2-4-7-15/h10-11,14-15H,2-9,12-13,19H2,1H3

InChI_3D 1S/C18H29NO/c1-20-18-11-10-16(14-17(18)12-13-19)9-5-8-15-6-3-2-4-7-15/h10-11,14-15H,2-9,12-13,19H2,1H3

AuxInfo 1/0/N:13,7,8,9,17,10,11,16,14,1,2,15,18,3,12,4,5,6,19,20/E:(3,4)(6,7)/rA:49nCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s7;s7;s8;s9;s10s11;;s4;s5;s12;s14s16;s15;s18;s6s13;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-1.2953,-6.2875,0;-1.6382,-5.3481,0;-.3113,-6.466,0;-.9906,-4.5794,0;.3363,-5.6972,0;0,-4.75,0;-.866,3.5104,0;0,-1,0;1.735,2.0001,0;0,-3,0;0,-2,0;2.6025,2.4976,0;3.47,2.995,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.2968,-6.7875,0;-1.7878,-6.3738,0;-2.0712,-5.5981,0;-1.9592,-4.9648,0;.121,-6.7172,0;-.4841,-6.9351,0;-1.4236,-4.3294,0;-.8205,-4.1092,0;.7708,-5.4498,0;.6562,-6.0815,0;.4927,-4.6651,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;1.4863,2.4339,0;1.9837,1.5664,0;-.5,-3,0;.5,-3,0;.5,-2,0;-.5,-2,0;2.3538,2.9313,0;2.8512,2.0638,0;3.4715,3.495,0;3.9023,2.7438,0;

Duplicates CHEMBL111912_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111912_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111912_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111912_p0.sdf

Formula	C₁₈H₂₉NO
MW	275.43
InChIKey	BPPADXBXONCLQT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.68
logP	4.7997
PSA	35.25
MR	86.7224
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.68182
PM7_Total_Energy_ev	-3084.57889
PM7_Electronic_Energy_ev	-23457.74537
PM7_Dipole_Debye	2.40906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.669
PM7_LUMO_Energy_ev	0.211
PM7_COSMO_Area_square_ang	349.48
PM7_COSMO_Volue_cubic_ang	381.82
PM7_Electron_Affinity_ev	-0.211
PM7_Ionization_Energy_ev	8.669
PM7_Energy_Gap_ev	8.88
PM7_Global_Hardness_ev	4.44
PM7_Global_Softness_ev	0.22522522522522523
PM7_Chemical_Potential_ev	-4.229
PM7_Electronigativity_ev	4.229
PM7_Back_Donation_Energy_ev	-1.11
PM7_Electrophilicity_ev	2.0140136261261263
OPENEYE_Name	2-[5-(3-cyclohexylpropyl)-2-methoxy-phenyl]ethanamine
SMILES	c1cc(c(cc1CCCC2CCCCC2)CCN)OC
Canonical_SMILES	NCCc1cc(CCCC2CCCCC2)ccc1OC
InChI	1/C18H29NO/c1-20-18-11-10-16(14-17(18)12-13-19)9-5-8-15-6-3-2-4-7-15/h10-11,14-15H,2-9,12-13,19H2,1H3
InChI_3D	1S/C18H29NO/c1-20-18-11-10-16(14-17(18)12-13-19)9-5-8-15-6-3-2-4-7-15/h10-11,14-15H,2-9,12-13,19H2,1H3
AuxInfo	1/0/N:13,7,8,9,17,10,11,16,14,1,2,15,18,3,12,4,5,6,19,20/E:(3,4)(6,7)/rA:49nCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s7;s7;s8;s9;s10s11;;s4;s5;s12;s14s16;s15;s18;s6s13;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-1.2953,-6.2875,0;-1.6382,-5.3481,0;-.3113,-6.466,0;-.9906,-4.5794,0;.3363,-5.6972,0;0,-4.75,0;-.866,3.5104,0;0,-1,0;1.735,2.0001,0;0,-3,0;0,-2,0;2.6025,2.4976,0;3.47,2.995,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.2968,-6.7875,0;-1.7878,-6.3738,0;-2.0712,-5.5981,0;-1.9592,-4.9648,0;.121,-6.7172,0;-.4841,-6.9351,0;-1.4236,-4.3294,0;-.8205,-4.1092,0;.7708,-5.4498,0;.6562,-6.0815,0;.4927,-4.6651,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;1.4863,2.4339,0;1.9837,1.5664,0;-.5,-3,0;.5,-3,0;.5,-2,0;-.5,-2,0;2.3538,2.9313,0;2.8512,2.0638,0;3.4715,3.495,0;3.9023,2.7438,0;
Duplicates	CHEMBL111912_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111912_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111912_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111912_p0.sdf