CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104024 (4146)

Formula C₁₆H₂₇NO

MW 249.4

InChIKey GXPBEWRNMRAUIQ-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 4.5564

PSA 29.1

MR 77.4547

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.83116

PM7_Total_Energy_ev -2812.14233

PM7_Electronic_Energy_ev -22969.95894

PM7_Dipole_Debye 3.38714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.066

PM7_LUMO_Energy_ev 1.263

PM7_COSMO_Area_square_ang 283.76

PM7_COSMO_Volue_cubic_ang 345.35

PM7_Electron_Affinity_ev -1.263

PM7_Ionization_Energy_ev 9.066

PM7_Energy_Gap_ev 10.329

PM7_Global_Hardness_ev 5.1645

PM7_Global_Softness_ev 0.1936295866008326

PM7_Chemical_Potential_ev -3.9015

PM7_Electronigativity_ev 3.9015

PM7_Back_Donation_Energy_ev -1.291125

PM7_Electrophilicity_ev 1.4736859570142318

OPENEYE_Name ~{N}-[(5~{S},6~{S},9~{S},10~{R})-9-isopropyl-3,6-dimethyl-spiro[4.5]dec-3-en-10-yl]formamide

SMILES C1=C(CCC12C(CCC(C2NC=O)C(C)C)C)C

Canonical_SMILES O=CN[C@@H]1[C@@H](CC[C@@H]([C@@]21CCC(=C2)C)C)C(C)C

InChI 1/C16H27NO/c1-11(2)14-6-5-13(4)16(15(14)17-10-18)8-7-12(3)9-16/h9-11,13-15H,5-8H2,1-4H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H27NO/c1-11(2)14-6-5-13(4)16(15(14)17-10-18)8-7-12(3)9-16/h9-11,13-15H,5-8H2,1-4H3,(H,17,18)/t13-,14-,15+,16+/m0/s1

AuxInfo 1/1/N:14,15,12,13,7,6,4,5,1,3,16,2,9,8,10,11,17,18/E:(1,2)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s4;;s6;s6;s7;s8;s1s5s9s10;s2;s9;;;s8s14s15;s3s10;d3;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:2.617,-.8182,0;3.575,-.5016,0;1.9814,3.2402,0;3.57,.5074,0;2.6088,.8144,0;;.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;2.0197,-.0049,0;4.3869,-1.0853,0;1.2102,-2.592,0;-.7931,2.4146,0;-2.0756,1.8186,0;-1.1364,1.4753,0;1.2146,2.5984,0;1.809,4.2252,0;2.4649,-1.2945,0;2.451,3.0686,0;3.6715,.997,0;4.0675,.4576,0;2.1746,1.0622,0;2.8099,1.2722,0;-.3822,-.3224,0;-.3831,.3213,0;.5949,-1.3613,0;.038,-1.0415,0;.5945,1.3669,0;1.9857,-1.0412,0;1.9866,1.0444,0;4.6788,-.6794,0;4.0951,-1.4913,0;4.7929,-1.3772,0;.7179,-2.5046,0;1.1227,-3.0843,0;1.7025,-2.6795,0;-.3235,2.2429,0;-1.2627,2.5862,0;-.6214,2.8842,0;-1.9039,2.2882,0;-2.2472,1.349,0;-2.5452,1.9903,0;-1.308,1.0057,0;.7449,2.77,0;

Duplicates CHEMBL104024

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104024.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104024.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104024.sdf

Formula	C₁₆H₂₇NO
MW	249.4
InChIKey	GXPBEWRNMRAUIQ-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	4.5564
PSA	29.1
MR	77.4547
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.83116
PM7_Total_Energy_ev	-2812.14233
PM7_Electronic_Energy_ev	-22969.95894
PM7_Dipole_Debye	3.38714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.066
PM7_LUMO_Energy_ev	1.263
PM7_COSMO_Area_square_ang	283.76
PM7_COSMO_Volue_cubic_ang	345.35
PM7_Electron_Affinity_ev	-1.263
PM7_Ionization_Energy_ev	9.066
PM7_Energy_Gap_ev	10.329
PM7_Global_Hardness_ev	5.1645
PM7_Global_Softness_ev	0.1936295866008326
PM7_Chemical_Potential_ev	-3.9015
PM7_Electronigativity_ev	3.9015
PM7_Back_Donation_Energy_ev	-1.291125
PM7_Electrophilicity_ev	1.4736859570142318
OPENEYE_Name	~{N}-[(5~{S},6~{S},9~{S},10~{R})-9-isopropyl-3,6-dimethyl-spiro[4.5]dec-3-en-10-yl]formamide
SMILES	C1=C(CCC12C(CCC(C2NC=O)C(C)C)C)C
Canonical_SMILES	O=CN[C@@H]1[C@@H](CC[C@@H]([C@@]21CCC(=C2)C)C)C(C)C
InChI	1/C16H27NO/c1-11(2)14-6-5-13(4)16(15(14)17-10-18)8-7-12(3)9-16/h9-11,13-15H,5-8H2,1-4H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H27NO/c1-11(2)14-6-5-13(4)16(15(14)17-10-18)8-7-12(3)9-16/h9-11,13-15H,5-8H2,1-4H3,(H,17,18)/t13-,14-,15+,16+/m0/s1
AuxInfo	1/1/N:14,15,12,13,7,6,4,5,1,3,16,2,9,8,10,11,17,18/E:(1,2)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s4;;s6;s6;s7;s8;s1s5s9s10;s2;s9;;;s8s14s15;s3s10;d3;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:2.617,-.8182,0;3.575,-.5016,0;1.9814,3.2402,0;3.57,.5074,0;2.6088,.8144,0;;.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;2.0197,-.0049,0;4.3869,-1.0853,0;1.2102,-2.592,0;-.7931,2.4146,0;-2.0756,1.8186,0;-1.1364,1.4753,0;1.2146,2.5984,0;1.809,4.2252,0;2.4649,-1.2945,0;2.451,3.0686,0;3.6715,.997,0;4.0675,.4576,0;2.1746,1.0622,0;2.8099,1.2722,0;-.3822,-.3224,0;-.3831,.3213,0;.5949,-1.3613,0;.038,-1.0415,0;.5945,1.3669,0;1.9857,-1.0412,0;1.9866,1.0444,0;4.6788,-.6794,0;4.0951,-1.4913,0;4.7929,-1.3772,0;.7179,-2.5046,0;1.1227,-3.0843,0;1.7025,-2.6795,0;-.3235,2.2429,0;-1.2627,2.5862,0;-.6214,2.8842,0;-1.9039,2.2882,0;-2.2472,1.349,0;-2.5452,1.9903,0;-1.308,1.0057,0;.7449,2.77,0;
Duplicates	CHEMBL104024
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104024.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104024.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104024.sdf