CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100028_p7 (29)

Formula C₁₅H₂₂NO

MW 232.34

InChIKey WSAGBHNJZUJDPU-DQXLEOAANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 3.5367

PSA 13.67

MR 75.0947

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.70438

PM7_Total_Energy_ev -2614.726

PM7_Electronic_Energy_ev -19315.11759

PM7_Dipole_Debye 6.61199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.109

PM7_LUMO_Energy_ev -3.722

PM7_COSMO_Area_square_ang 267.82

PM7_COSMO_Volue_cubic_ang 303.61

PM7_Electron_Affinity_ev 3.722

PM7_Ionization_Energy_ev 12.109

PM7_Energy_Gap_ev 8.387

PM7_Global_Hardness_ev 4.1935

PM7_Global_Softness_ev 0.2384642899725766

PM7_Chemical_Potential_ev -7.9155

PM7_Electronigativity_ev 7.9155

PM7_Back_Donation_Energy_ev -1.048375

PM7_Electrophilicity_ev 7.470506766424228

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

SMILES c1cc(cc(c1)OC)C2CCC3[NH+]2CCCC3

Canonical_SMILES COc1cccc(c1)[C@H]1CC[C@@H]2[N@@H+]1CCCC2

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/p+1/fC15H22NO/h16H/q+1

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/p+1/t13-,15-/m1/s1

AuxInfo 1/1/N:15,7,8,1,2,10,3,11,9,12,4,5,14,6,13,16,17/F:m/rA:39cCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/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;s16;/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;2.1405,-.7132,0;

Duplicates CHEMBL100028_p7;CHEMBL1202921_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100028_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100028_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100028_p7.sdf

Formula	C₁₅H₂₂NO
MW	232.34
InChIKey	WSAGBHNJZUJDPU-DQXLEOAANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	3.5367
PSA	13.67
MR	75.0947
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.70438
PM7_Total_Energy_ev	-2614.726
PM7_Electronic_Energy_ev	-19315.11759
PM7_Dipole_Debye	6.61199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.109
PM7_LUMO_Energy_ev	-3.722
PM7_COSMO_Area_square_ang	267.82
PM7_COSMO_Volue_cubic_ang	303.61
PM7_Electron_Affinity_ev	3.722
PM7_Ionization_Energy_ev	12.109
PM7_Energy_Gap_ev	8.387
PM7_Global_Hardness_ev	4.1935
PM7_Global_Softness_ev	0.2384642899725766
PM7_Chemical_Potential_ev	-7.9155
PM7_Electronigativity_ev	7.9155
PM7_Back_Donation_Energy_ev	-1.048375
PM7_Electrophilicity_ev	7.470506766424228
OPENEYE_Name	(3~{R},4~{S},8~{a}~{R})-3-(3-methoxyphenyl)-2,3,4,5,6,7,8,8~{a}-octahydro-1~{H}-indolizin-4-ium
SMILES	c1cc(cc(c1)OC)C2CCC3[NH+]2CCCC3
Canonical_SMILES	COc1cccc(c1)[C@H]1CC[C@@H]2[N@@H+]1CCCC2
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/p+1/fC15H22NO/h16H/q+1
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/p+1/t13-,15-/m1/s1
AuxInfo	1/1/N:15,7,8,1,2,10,3,11,9,12,4,5,14,6,13,16,17/F:m/rA:39cCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/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;s16;/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;2.1405,-.7132,0;
Duplicates	CHEMBL100028_p7;CHEMBL1202921_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100028_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100028_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100028_p7.sdf