CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100028_p0 (28)

Formula C₁₅H₂₁NO

MW 231.34

InChIKey WSAGBHNJZUJDPU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 3.3225

PSA 12.47

MR 74.132

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.23562

PM7_Total_Energy_ev -2607.08662

PM7_Electronic_Energy_ev -18943.04147

PM7_Dipole_Debye 2.44249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.64

PM7_LUMO_Energy_ev 0.375

PM7_COSMO_Area_square_ang 271.37

PM7_COSMO_Volue_cubic_ang 305.27

PM7_Electron_Affinity_ev -0.375

PM7_Ionization_Energy_ev 8.64

PM7_Energy_Gap_ev 9.015

PM7_Global_Hardness_ev 4.5075

PM7_Global_Softness_ev 0.2218524681087077

PM7_Chemical_Potential_ev -4.1325

PM7_Electronigativity_ev 4.1325

PM7_Back_Donation_Energy_ev -1.126875

PM7_Electrophilicity_ev 1.8943490016638935

OPENEYE_Name (3~{R},4~{S},8~{a}~{R})-3-(3-methoxyphenyl)-1,2,3,5,6,7,8,8~{a}-octahydroindolizine

SMILES c1cc(cc(c1)OC)C2CCC3N2CCCC3

Canonical_SMILES COc1cccc(c1)[C@H]1CC[C@@H]2N1CCCC2

InChI 1/C15H21NO/c1-17-14-7-4-5-12(11-14)15-9-8-13-6-2-3-10-16(13)15/h4-5,7,11,13,15H,2-3,6,8-10H2,1H3

InChI_3D 1S/C15H21NO/c1-17-14-7-4-5-12(11-14)15-9-8-13-6-2-3-10-16(13)15/h4-5,7,11,13,15H,2-3,6,8-10H2,1H3/t13-,15-/m1/s1

AuxInfo 1/0/N:15,7,8,1,2,10,3,11,9,12,4,5,14,6,13,16,17/rA:38cCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;;s7;s9;s8;s5s9;s10s11;;s12s13s14;s6s15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;/rC:5.0746,-3.6973,0;4.2107,-3.1935,0;5.9459,-3.196,0;5.0806,-1.6922,0;4.2093,-2.1935,0;5.9533,-2.1909,0;;0,-1.0058,0;3.2858,-.5036,0;.868,.5079,0;2.6938,.311,0;.868,-1.5037,0;2.6938,-1.3184,0;1.736,0,0;7.6853,-2.1935,0;1.736,-1.0071,0;6.82,-1.6922,0;5.0731,-4.1973,0;3.7773,-3.4428,0;6.3778,-3.4479,0;5.0799,-1.1922,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;3.6573,-.169,0;3.6574,-.8382,0;.5459,.8903,0;1.1901,.8903,0;2.4905,.7678,0;3.1268,.561,0;1.1887,-1.8873,0;.5468,-1.8869,0;2.4904,-1.7752,0;1.3023,-.2487,0;7.4347,-2.6261,0;7.936,-1.7608,0;8.118,-2.4441,0;

Duplicates CHEMBL100028_p0;CHEMBL1202921_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100028_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100028_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100028_p0.sdf

Formula	C₁₅H₂₁NO
MW	231.34
InChIKey	WSAGBHNJZUJDPU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	3.3225
PSA	12.47
MR	74.132
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.23562
PM7_Total_Energy_ev	-2607.08662
PM7_Electronic_Energy_ev	-18943.04147
PM7_Dipole_Debye	2.44249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.64
PM7_LUMO_Energy_ev	0.375
PM7_COSMO_Area_square_ang	271.37
PM7_COSMO_Volue_cubic_ang	305.27
PM7_Electron_Affinity_ev	-0.375
PM7_Ionization_Energy_ev	8.64
PM7_Energy_Gap_ev	9.015
PM7_Global_Hardness_ev	4.5075
PM7_Global_Softness_ev	0.2218524681087077
PM7_Chemical_Potential_ev	-4.1325
PM7_Electronigativity_ev	4.1325
PM7_Back_Donation_Energy_ev	-1.126875
PM7_Electrophilicity_ev	1.8943490016638935
OPENEYE_Name	(3~{R},4~{S},8~{a}~{R})-3-(3-methoxyphenyl)-1,2,3,5,6,7,8,8~{a}-octahydroindolizine
SMILES	c1cc(cc(c1)OC)C2CCC3N2CCCC3
Canonical_SMILES	COc1cccc(c1)[C@H]1CC[C@@H]2N1CCCC2
InChI	1/C15H21NO/c1-17-14-7-4-5-12(11-14)15-9-8-13-6-2-3-10-16(13)15/h4-5,7,11,13,15H,2-3,6,8-10H2,1H3
InChI_3D	1S/C15H21NO/c1-17-14-7-4-5-12(11-14)15-9-8-13-6-2-3-10-16(13)15/h4-5,7,11,13,15H,2-3,6,8-10H2,1H3/t13-,15-/m1/s1
AuxInfo	1/0/N:15,7,8,1,2,10,3,11,9,12,4,5,14,6,13,16,17/rA:38cCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;;s7;s9;s8;s5s9;s10s11;;s12s13s14;s6s15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;/rC:5.0746,-3.6973,0;4.2107,-3.1935,0;5.9459,-3.196,0;5.0806,-1.6922,0;4.2093,-2.1935,0;5.9533,-2.1909,0;;0,-1.0058,0;3.2858,-.5036,0;.868,.5079,0;2.6938,.311,0;.868,-1.5037,0;2.6938,-1.3184,0;1.736,0,0;7.6853,-2.1935,0;1.736,-1.0071,0;6.82,-1.6922,0;5.0731,-4.1973,0;3.7773,-3.4428,0;6.3778,-3.4479,0;5.0799,-1.1922,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;3.6573,-.169,0;3.6574,-.8382,0;.5459,.8903,0;1.1901,.8903,0;2.4905,.7678,0;3.1268,.561,0;1.1887,-1.8873,0;.5468,-1.8869,0;2.4904,-1.7752,0;1.3023,-.2487,0;7.4347,-2.6261,0;7.936,-1.7608,0;8.118,-2.4441,0;
Duplicates	CHEMBL100028_p0;CHEMBL1202921_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100028_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100028_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100028_p0.sdf