CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109641_p7 (10370)

Formula C₂₁H₂₄NO₄

MW 354.42

InChIKey ZPMHAKPWQUMGJE-LJEJVZIFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 3.3467

PSA 87.31

MR 104.435

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.84586

PM7_Total_Energy_ev -4263.33367

PM7_Electronic_Energy_ev -31106.92015

PM7_Dipole_Debye 53.13812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.996

PM7_LUMO_Energy_ev -4.174

PM7_COSMO_Area_square_ang 401.14

PM7_COSMO_Volue_cubic_ang 431.09

PM7_Electron_Affinity_ev 4.174

PM7_Ionization_Energy_ev 9.996

PM7_Energy_Gap_ev 5.822

PM7_Global_Hardness_ev 2.911

PM7_Global_Softness_ev 0.3435245620061834

PM7_Chemical_Potential_ev -7.085

PM7_Electronigativity_ev 7.085

PM7_Back_Donation_Energy_ev -0.72775

PM7_Electrophilicity_ev 8.621989866025421

OPENEYE_Name 6-[3-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxyhexylammonium

SMILES c1cc(ccc1c2coc3cc(ccc3c2=O)OCCCCCC[NH3+])O

Canonical_SMILES [NH3+]CCCCCCOc1ccc2c(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/p+1/fC21H24NO4/h22H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;-.8795,5.5031,0;-.8765,4.5031,0;-.8825,6.5031,0;-.8735,3.5031,0;-.8855,7.5031,0;-.8705,2.5031,0;-.8885,8.5031,0;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;-.3795,5.5046,0;-1.3795,5.5016,0;-1.3765,4.5016,0;-.3765,4.5046,0;-.3825,6.5046,0;-1.3825,6.5016,0;-1.3735,3.5016,0;-.3735,3.5046,0;-.3855,7.5046,0;-1.3855,7.5016,0;-1.3705,2.5016,0;-.3705,2.5046,0;-.3885,8.5046,0;-1.3885,8.5016,0;7.3775,-1.7692,0;-.89,9.0031,0;

Duplicates CHEMBL109641_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109641_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109641_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109641_p7.sdf

Formula	C₂₁H₂₄NO₄
MW	354.42
InChIKey	ZPMHAKPWQUMGJE-LJEJVZIFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	3.3467
PSA	87.31
MR	104.435
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.84586
PM7_Total_Energy_ev	-4263.33367
PM7_Electronic_Energy_ev	-31106.92015
PM7_Dipole_Debye	53.13812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.996
PM7_LUMO_Energy_ev	-4.174
PM7_COSMO_Area_square_ang	401.14
PM7_COSMO_Volue_cubic_ang	431.09
PM7_Electron_Affinity_ev	4.174
PM7_Ionization_Energy_ev	9.996
PM7_Energy_Gap_ev	5.822
PM7_Global_Hardness_ev	2.911
PM7_Global_Softness_ev	0.3435245620061834
PM7_Chemical_Potential_ev	-7.085
PM7_Electronigativity_ev	7.085
PM7_Back_Donation_Energy_ev	-0.72775
PM7_Electrophilicity_ev	8.621989866025421
OPENEYE_Name	6-[3-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxyhexylammonium
SMILES	c1cc(ccc1c2coc3cc(ccc3c2=O)OCCCCCC[NH3+])O
Canonical_SMILES	[NH3+]CCCCCCOc1ccc2c(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/p+1/fC21H24NO4/h22H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;-.8795,5.5031,0;-.8765,4.5031,0;-.8825,6.5031,0;-.8735,3.5031,0;-.8855,7.5031,0;-.8705,2.5031,0;-.8885,8.5031,0;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;-.3795,5.5046,0;-1.3795,5.5016,0;-1.3765,4.5016,0;-.3765,4.5046,0;-.3825,6.5046,0;-1.3825,6.5016,0;-1.3735,3.5016,0;-.3735,3.5046,0;-.3855,7.5046,0;-1.3855,7.5016,0;-1.3705,2.5016,0;-.3705,2.5046,0;-.3885,8.5046,0;-1.3885,8.5016,0;7.3775,-1.7692,0;-.89,9.0031,0;
Duplicates	CHEMBL109641_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109641_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109641_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109641_p7.sdf