CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111879_s0 (12971)

Formula C₁₇H₂₅NO₂

MW 275.39

InChIKey POVFROAPSBEDQU-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 3.8124

PSA 38.33

MR 82.2097

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.1523

PM7_Total_Energy_ev -3203.15958

PM7_Electronic_Energy_ev -24432.83118

PM7_Dipole_Debye 4.68088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.742

PM7_LUMO_Energy_ev 0.2

PM7_COSMO_Area_square_ang 319.4

PM7_COSMO_Volue_cubic_ang 365.35

PM7_Electron_Affinity_ev -0.2

PM7_Ionization_Energy_ev 8.742

PM7_Energy_Gap_ev 8.942

PM7_Global_Hardness_ev 4.471

PM7_Global_Softness_ev 0.22366360993066428

PM7_Chemical_Potential_ev -4.271

PM7_Electronigativity_ev 4.271

PM7_Back_Donation_Energy_ev -1.11775

PM7_Electrophilicity_ev 2.0399732721986132

OPENEYE_Name ~{N}-[[(5~{S})-3-methoxy-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-5-yl]methyl]butanamide

SMILES c1cc(cc2c1CCCCC2CNC(=O)CCC)OC

Canonical_SMILES CCCC(=O)NC[C@H]1CCCCc2c1cc(OC)cc2

InChI 1/C17H25NO2/c1-3-6-17(19)18-12-14-8-5-4-7-13-9-10-15(20-2)11-16(13)14/h9-11,14H,3-8,12H2,1-2H3,(H,18,19)/f/h18H

InChI_3D 1S/C17H25NO2/c1-3-6-17(19)18-12-14-8-5-4-7-13-9-10-15(20-2)11-16(13)14/h9-11,14H,3-8,12H2,1-2H3,(H,18,19)/t14-/m1/s1

AuxInfo 1/1/N:13,14,17,9,10,15,8,11,1,2,3,16,4,12,6,5,7,18,19,20/F:m/rA:45cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;s8;s9;s10;s5s11;;;s7;s12;s13s15;s7s16;d7;s6s14;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:3.0837,-1.0052,0;3.9567,-.5076,0;3.0895,1.006,0;2.2192,-.5026,0;2.222,.5029,0;3.9596,.4979,0;-.7568,3.6981,0;1.4241,-1.1362,0;.436,-.9143,0;;.4384,.9159,0;1.429,1.1418,0;-2.0536,6.4033,0;4.8315,1.9945,0;-1.1891,4.5999,0;.6725,2.7199,0;-1.6213,5.5016,0;.2403,3.6216,0;-1.3216,2.8729,0;4.8276,.9945,0;3.0816,-1.5052,0;4.3887,-.7594,0;3.0902,1.506,0;1.8153,-1.4476,0;1.2082,-1.5872,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;1.821,1.4522,0;-2.5045,6.1872,0;-1.6027,6.6195,0;-2.2697,6.8542,0;4.3315,1.9965,0;5.3315,1.9925,0;4.8334,2.4945,0;-1.6399,4.3837,0;-.7382,4.816,0;.2217,2.5037,0;1.1234,2.936,0;-1.1705,5.7177,0;-2.0722,5.2855,0;.5227,4.0342,0;

Duplicates CHEMBL111879_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111879_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111879_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111879_s0.sdf

Formula	C₁₇H₂₅NO₂
MW	275.39
InChIKey	POVFROAPSBEDQU-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	3.8124
PSA	38.33
MR	82.2097
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.1523
PM7_Total_Energy_ev	-3203.15958
PM7_Electronic_Energy_ev	-24432.83118
PM7_Dipole_Debye	4.68088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.742
PM7_LUMO_Energy_ev	0.2
PM7_COSMO_Area_square_ang	319.4
PM7_COSMO_Volue_cubic_ang	365.35
PM7_Electron_Affinity_ev	-0.2
PM7_Ionization_Energy_ev	8.742
PM7_Energy_Gap_ev	8.942
PM7_Global_Hardness_ev	4.471
PM7_Global_Softness_ev	0.22366360993066428
PM7_Chemical_Potential_ev	-4.271
PM7_Electronigativity_ev	4.271
PM7_Back_Donation_Energy_ev	-1.11775
PM7_Electrophilicity_ev	2.0399732721986132
OPENEYE_Name	~{N}-[[(5~{S})-3-methoxy-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-5-yl]methyl]butanamide
SMILES	c1cc(cc2c1CCCCC2CNC(=O)CCC)OC
Canonical_SMILES	CCCC(=O)NC[C@H]1CCCCc2c1cc(OC)cc2
InChI	1/C17H25NO2/c1-3-6-17(19)18-12-14-8-5-4-7-13-9-10-15(20-2)11-16(13)14/h9-11,14H,3-8,12H2,1-2H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H25NO2/c1-3-6-17(19)18-12-14-8-5-4-7-13-9-10-15(20-2)11-16(13)14/h9-11,14H,3-8,12H2,1-2H3,(H,18,19)/t14-/m1/s1
AuxInfo	1/1/N:13,14,17,9,10,15,8,11,1,2,3,16,4,12,6,5,7,18,19,20/F:m/rA:45cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;s8;s9;s10;s5s11;;;s7;s12;s13s15;s7s16;d7;s6s14;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:3.0837,-1.0052,0;3.9567,-.5076,0;3.0895,1.006,0;2.2192,-.5026,0;2.222,.5029,0;3.9596,.4979,0;-.7568,3.6981,0;1.4241,-1.1362,0;.436,-.9143,0;;.4384,.9159,0;1.429,1.1418,0;-2.0536,6.4033,0;4.8315,1.9945,0;-1.1891,4.5999,0;.6725,2.7199,0;-1.6213,5.5016,0;.2403,3.6216,0;-1.3216,2.8729,0;4.8276,.9945,0;3.0816,-1.5052,0;4.3887,-.7594,0;3.0902,1.506,0;1.8153,-1.4476,0;1.2082,-1.5872,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;1.821,1.4522,0;-2.5045,6.1872,0;-1.6027,6.6195,0;-2.2697,6.8542,0;4.3315,1.9965,0;5.3315,1.9925,0;4.8334,2.4945,0;-1.6399,4.3837,0;-.7382,4.816,0;.2217,2.5037,0;1.1234,2.936,0;-1.1705,5.7177,0;-2.0722,5.2855,0;.5227,4.0342,0;
Duplicates	CHEMBL111879_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111879_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111879_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111879_s0.sdf