CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109641_p0 (10369)

Formula C₂₁H₂₃NO₄

MW 353.42

InChIKey ZPMHAKPWQUMGJE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 4.7638

PSA 85.69

MR 103.177

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.79784

PM7_Total_Energy_ev -4256.58393

PM7_Electronic_Energy_ev -30816.82268

PM7_Dipole_Debye 4.87175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.962

PM7_LUMO_Energy_ev -0.681

PM7_COSMO_Area_square_ang 398.95

PM7_COSMO_Volue_cubic_ang 429.02

PM7_Electron_Affinity_ev 0.681

PM7_Ionization_Energy_ev 8.962

PM7_Energy_Gap_ev 8.281

PM7_Global_Hardness_ev 4.1405

PM7_Global_Softness_ev 0.24151672503320856

PM7_Chemical_Potential_ev -4.8215

PM7_Electronigativity_ev 4.8215

PM7_Back_Donation_Energy_ev -1.035125

PM7_Electrophilicity_ev 2.807253018959063

OPENEYE_Name 7-(6-aminohexoxy)-3-(4-hydroxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2coc3cc(ccc3c2=O)OCCCCCCN)O

Canonical_SMILES NCCCCCCOc1ccc2c(c1)occ(c2=O)c1ccc(cc1)O

InChI 1/C21H23NO4/c22-11-3-1-2-4-12-25-17-9-10-18-20(13-17)26-14-19(21(18)24)15-5-7-16(23)8-6-15/h5-10,13-14,23H,1-4,11-12,22H2

InChI_3D 1S/C21H23NO4/c22-11-3-1-2-4-12-25-17-9-10-18-20(13-17)26-14-19(21(18)24)15-5-7-16(23)8-6-15/h5-10,13-14,23H,1-4,11-12,22H2

AuxInfo 1/0/N:16,17,18,19,1,2,4,5,6,3,20,21,7,13,8,11,12,9,14,10,15,22,25,23,26,24/E:(5,6)(7,8)/rA:49nCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;s16;s16;s17;s18;s19;s20;d15;s10s13;s11;s12s21;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;6.0759,-.5106,0;5.2044,-2.0109,0;;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-4.3256,-.5073,0;-3.4611,-.0047,0;-5.1901,-1.0099,0;-2.5966,.4979,0;-6.0547,-1.5125,0;-1.732,1.0005,0;-6.9192,-2.015,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9438,-2.0181,0;-.8675,1.5031,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;.8678,2.0138,0;3.911,1.2524,0;-4.5769,-.075,0;-4.0743,-.9395,0;-3.7124,.4276,0;-3.2098,-.4369,0;-5.4414,-.5776,0;-4.9388,-1.4421,0;-2.8479,.9302,0;-2.3453,.0657,0;-6.306,-1.0802,0;-5.8034,-1.9447,0;-1.9833,1.4328,0;-1.4807,.5682,0;-7.3529,-1.7663,0;-6.9177,-2.515,0;7.3775,-1.7692,0;

Duplicates CHEMBL109641_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109641_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109641_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109641_p0.sdf

Formula	C₂₁H₂₃NO₄
MW	353.42
InChIKey	ZPMHAKPWQUMGJE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	4.7638
PSA	85.69
MR	103.177
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.79784
PM7_Total_Energy_ev	-4256.58393
PM7_Electronic_Energy_ev	-30816.82268
PM7_Dipole_Debye	4.87175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.962
PM7_LUMO_Energy_ev	-0.681
PM7_COSMO_Area_square_ang	398.95
PM7_COSMO_Volue_cubic_ang	429.02
PM7_Electron_Affinity_ev	0.681
PM7_Ionization_Energy_ev	8.962
PM7_Energy_Gap_ev	8.281
PM7_Global_Hardness_ev	4.1405
PM7_Global_Softness_ev	0.24151672503320856
PM7_Chemical_Potential_ev	-4.8215
PM7_Electronigativity_ev	4.8215
PM7_Back_Donation_Energy_ev	-1.035125
PM7_Electrophilicity_ev	2.807253018959063
OPENEYE_Name	7-(6-aminohexoxy)-3-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2coc3cc(ccc3c2=O)OCCCCCCN)O
Canonical_SMILES	NCCCCCCOc1ccc2c(c1)occ(c2=O)c1ccc(cc1)O
InChI	1/C21H23NO4/c22-11-3-1-2-4-12-25-17-9-10-18-20(13-17)26-14-19(21(18)24)15-5-7-16(23)8-6-15/h5-10,13-14,23H,1-4,11-12,22H2
InChI_3D	1S/C21H23NO4/c22-11-3-1-2-4-12-25-17-9-10-18-20(13-17)26-14-19(21(18)24)15-5-7-16(23)8-6-15/h5-10,13-14,23H,1-4,11-12,22H2
AuxInfo	1/0/N:16,17,18,19,1,2,4,5,6,3,20,21,7,13,8,11,12,9,14,10,15,22,25,23,26,24/E:(5,6)(7,8)/rA:49nCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;s16;s16;s17;s18;s19;s20;d15;s10s13;s11;s12s21;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;6.0759,-.5106,0;5.2044,-2.0109,0;;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-4.3256,-.5073,0;-3.4611,-.0047,0;-5.1901,-1.0099,0;-2.5966,.4979,0;-6.0547,-1.5125,0;-1.732,1.0005,0;-6.9192,-2.015,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9438,-2.0181,0;-.8675,1.5031,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;.8678,2.0138,0;3.911,1.2524,0;-4.5769,-.075,0;-4.0743,-.9395,0;-3.7124,.4276,0;-3.2098,-.4369,0;-5.4414,-.5776,0;-4.9388,-1.4421,0;-2.8479,.9302,0;-2.3453,.0657,0;-6.306,-1.0802,0;-5.8034,-1.9447,0;-1.9833,1.4328,0;-1.4807,.5682,0;-7.3529,-1.7663,0;-6.9177,-2.515,0;7.3775,-1.7692,0;
Duplicates	CHEMBL109641_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109641_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109641_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109641_p0.sdf