CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192632_s0_p0_t1 (106194)

Formula C₁₇H₂₂N₂O₂

MW 286.37

InChIKey ULFGREJWIINYHL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.5606

PSA 48.63

MR 89.196

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.98828

PM7_Total_Energy_ev -3347.23134

PM7_Electronic_Energy_ev -25215.44723

PM7_Dipole_Debye 1.26502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.315

PM7_LUMO_Energy_ev 0.144

PM7_COSMO_Area_square_ang 316.86

PM7_COSMO_Volue_cubic_ang 354.17

PM7_Electron_Affinity_ev -0.144

PM7_Ionization_Energy_ev 7.315

PM7_Energy_Gap_ev 7.459

PM7_Global_Hardness_ev 3.7295

PM7_Global_Softness_ev 0.2681324574339724

PM7_Chemical_Potential_ev -3.5855

PM7_Electronigativity_ev 3.5855

PM7_Back_Donation_Energy_ev -0.932375

PM7_Electrophilicity_ev 1.7235299973186755

OPENEYE_Name 1-(3,4-dimethylphenyl)-3-(1-piperidyl)pyrrole-2,5-diol

SMILES c1cc(cc(c1C)C)n2c(cc(c2O)N3CCCCC3)O

Canonical_SMILES Oc1cc(c(n1c1ccc(c(c1)C)C)O)N1CCCCC1

InChI 1/C17H22N2O2/c1-12-6-7-14(10-13(12)2)19-16(20)11-15(17(19)21)18-8-4-3-5-9-18/h6-7,10-11,20-21H,3-5,8-9H2,1-2H3

InChI_3D 1S/C17H22N2O2/c1-12-6-7-14(10-13(12)2)19-16(20)11-15(17(19)21)18-8-4-3-5-9-18/h6-7,10-11,20-21H,3-5,8-9H2,1-2H3

AuxInfo 1/0/N:16,17,11,12,13,1,2,14,15,3,4,5,6,7,8,9,10,19,18,20,21/E:(4,5)(8,9)/rA:43nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;s4;d4;d8;;s11;s11;s12;s13;s5;s6;s7s9s10;s8s14s15;s9;s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s20;s21;/rC:2.6745,6.0823,0;2.0859,5.2675,0;.6794,6.2835,0;-.8109,3.5981,0;2.2626,6.9936,0;1.268,7.0983,0;1.0854,5.3639,0;0,3.0104,0;-.5006,4.5486,0;.811,3.5981,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.8482,7.8042,0;.8601,8.0113,0;.4998,4.5533,0;0,2.0104,0;-1.0897,5.3567,0;1.762,3.2889,0;3.172,6.0321,0;2.2918,4.8119,0;.1822,6.3358,0;-1.2865,3.4436,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.4428,8.097,0;3.2535,7.5114,0;3.1409,8.2095,0;1.3166,8.2153,0;.4036,7.8074,0;.6562,8.4678,0;-1.5869,5.3036,0;2.1336,3.6234,0;

Duplicates ChEBI192632_s0_p0_t1;ChEBI192632_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192632_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192632_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192632_s0_p0_t1.sdf

Formula	C₁₇H₂₂N₂O₂
MW	286.37
InChIKey	ULFGREJWIINYHL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.5606
PSA	48.63
MR	89.196
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.98828
PM7_Total_Energy_ev	-3347.23134
PM7_Electronic_Energy_ev	-25215.44723
PM7_Dipole_Debye	1.26502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.315
PM7_LUMO_Energy_ev	0.144
PM7_COSMO_Area_square_ang	316.86
PM7_COSMO_Volue_cubic_ang	354.17
PM7_Electron_Affinity_ev	-0.144
PM7_Ionization_Energy_ev	7.315
PM7_Energy_Gap_ev	7.459
PM7_Global_Hardness_ev	3.7295
PM7_Global_Softness_ev	0.2681324574339724
PM7_Chemical_Potential_ev	-3.5855
PM7_Electronigativity_ev	3.5855
PM7_Back_Donation_Energy_ev	-0.932375
PM7_Electrophilicity_ev	1.7235299973186755
OPENEYE_Name	1-(3,4-dimethylphenyl)-3-(1-piperidyl)pyrrole-2,5-diol
SMILES	c1cc(cc(c1C)C)n2c(cc(c2O)N3CCCCC3)O
Canonical_SMILES	Oc1cc(c(n1c1ccc(c(c1)C)C)O)N1CCCCC1
InChI	1/C17H22N2O2/c1-12-6-7-14(10-13(12)2)19-16(20)11-15(17(19)21)18-8-4-3-5-9-18/h6-7,10-11,20-21H,3-5,8-9H2,1-2H3
InChI_3D	1S/C17H22N2O2/c1-12-6-7-14(10-13(12)2)19-16(20)11-15(17(19)21)18-8-4-3-5-9-18/h6-7,10-11,20-21H,3-5,8-9H2,1-2H3
AuxInfo	1/0/N:16,17,11,12,13,1,2,14,15,3,4,5,6,7,8,9,10,19,18,20,21/E:(4,5)(8,9)/rA:43nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;s4;d4;d8;;s11;s11;s12;s13;s5;s6;s7s9s10;s8s14s15;s9;s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s20;s21;/rC:2.6745,6.0823,0;2.0859,5.2675,0;.6794,6.2835,0;-.8109,3.5981,0;2.2626,6.9936,0;1.268,7.0983,0;1.0854,5.3639,0;0,3.0104,0;-.5006,4.5486,0;.811,3.5981,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.8482,7.8042,0;.8601,8.0113,0;.4998,4.5533,0;0,2.0104,0;-1.0897,5.3567,0;1.762,3.2889,0;3.172,6.0321,0;2.2918,4.8119,0;.1822,6.3358,0;-1.2865,3.4436,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.4428,8.097,0;3.2535,7.5114,0;3.1409,8.2095,0;1.3166,8.2153,0;.4036,7.8074,0;.6562,8.4678,0;-1.5869,5.3036,0;2.1336,3.6234,0;
Duplicates	ChEBI192632_s0_p0_t1;ChEBI192632_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192632_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192632_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192632_s0_p0_t1.sdf