CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198868_p7 (2541817)

Formula C₁₉H₃₂NO₃

MW 322.47

InChIKey XGCHBVUAMMRINO-FFHZFDGWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 12

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 3.2519

PSA 54.13

MR 99.1805

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.23821

PM7_Total_Energy_ev -3832.18082

PM7_Electronic_Energy_ev -29050.50125

PM7_Dipole_Debye 19.33433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.682

PM7_LUMO_Energy_ev -3.79

PM7_COSMO_Area_square_ang 393.14

PM7_COSMO_Volue_cubic_ang 431.48

PM7_Electron_Affinity_ev 3.79

PM7_Ionization_Energy_ev 11.682

PM7_Energy_Gap_ev 7.892

PM7_Global_Hardness_ev 3.946

PM7_Global_Softness_ev 0.25342118601115055

PM7_Chemical_Potential_ev -7.736

PM7_Electronigativity_ev 7.736

PM7_Back_Donation_Energy_ev -0.9865

PM7_Electrophilicity_ev 7.583083628991384

OPENEYE_Name 5-(8-hydroxyoctyl)-2-(morpholin-4-ium-4-ylmethyl)phenol

SMILES c1cc(c(cc1CCCCCCCCO)O)C[NH+]2CCOCC2

Canonical_SMILES OCCCCCCCCc1ccc(c(c1)O)C[NH+]1CCOCC1

InChI 1/C19H31NO3/c21-12-6-4-2-1-3-5-7-17-8-9-18(19(22)15-17)16-20-10-13-23-14-11-20/h8-9,15,21-22H,1-7,10-14,16H2/p+1/fC19H32NO3/h20H/q+1

InChI_3D 1S/C19H31NO3/c21-12-6-4-2-1-3-5-7-17-8-9-18(19(22)15-17)16-20-10-13-23-14-11-20/h8-9,15,21-22H,1-7,10-14,16H2/p+1

AuxInfo 1/1/N:15,16,14,17,13,18,11,1,2,7,8,19,9,10,3,12,4,5,6,20,23,22,21/E:(10,11)(13,14)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s8;s4;s5;s11;s13;s14;s15;s16;s17;s18;s7s8s12;s9s10;s6;s19;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s23;s20;/rC:2.9277,-4.3158,0;2.2856,-3.5491,0;4.2612,-3.2056,0;3.9137,-4.1488,0;2.6331,-2.6058,0;3.6227,-2.4293,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.5523,-4.9183,0;1.9911,-1.8392,0;5.191,-5.6878,0;5.8297,-6.4573,0;6.4683,-7.2268,0;7.107,-7.9963,0;7.7457,-8.7657,0;8.3843,-9.5352,0;9.023,-10.3047,0;.8675,-.4975,0;.8675,1.5129,0;3.9684,-1.491,0;9.6617,-11.0742,0;2.7548,-4.7849,0;1.793,-3.6347,0;4.7541,-3.1222,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;4.9371,-4.599,0;4.1676,-5.2377,0;1.6077,-2.1602,0;2.3744,-1.5181,0;5.5757,-5.3685,0;4.8063,-6.0071,0;6.2144,-6.138,0;5.4449,-6.7766,0;6.8531,-6.9074,0;6.0836,-7.5461,0;7.4917,-7.6769,0;6.7222,-8.3156,0;8.1304,-8.4464,0;7.3609,-9.0851,0;8.7691,-9.2159,0;7.9996,-9.8546,0;9.4077,-9.9854,0;8.6382,-10.6241,0;3.6485,-1.1067,0;10.1545,-10.99,0;.5465,-.8808,0;

Duplicates CHEMBL5198868_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198868_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198868_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198868_p7.sdf

Formula	C₁₉H₃₂NO₃
MW	322.47
InChIKey	XGCHBVUAMMRINO-FFHZFDGWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	12
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	3.2519
PSA	54.13
MR	99.1805
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.23821
PM7_Total_Energy_ev	-3832.18082
PM7_Electronic_Energy_ev	-29050.50125
PM7_Dipole_Debye	19.33433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.682
PM7_LUMO_Energy_ev	-3.79
PM7_COSMO_Area_square_ang	393.14
PM7_COSMO_Volue_cubic_ang	431.48
PM7_Electron_Affinity_ev	3.79
PM7_Ionization_Energy_ev	11.682
PM7_Energy_Gap_ev	7.892
PM7_Global_Hardness_ev	3.946
PM7_Global_Softness_ev	0.25342118601115055
PM7_Chemical_Potential_ev	-7.736
PM7_Electronigativity_ev	7.736
PM7_Back_Donation_Energy_ev	-0.9865
PM7_Electrophilicity_ev	7.583083628991384
OPENEYE_Name	5-(8-hydroxyoctyl)-2-(morpholin-4-ium-4-ylmethyl)phenol
SMILES	c1cc(c(cc1CCCCCCCCO)O)C[NH+]2CCOCC2
Canonical_SMILES	OCCCCCCCCc1ccc(c(c1)O)C[NH+]1CCOCC1
InChI	1/C19H31NO3/c21-12-6-4-2-1-3-5-7-17-8-9-18(19(22)15-17)16-20-10-13-23-14-11-20/h8-9,15,21-22H,1-7,10-14,16H2/p+1/fC19H32NO3/h20H/q+1
InChI_3D	1S/C19H31NO3/c21-12-6-4-2-1-3-5-7-17-8-9-18(19(22)15-17)16-20-10-13-23-14-11-20/h8-9,15,21-22H,1-7,10-14,16H2/p+1
AuxInfo	1/1/N:15,16,14,17,13,18,11,1,2,7,8,19,9,10,3,12,4,5,6,20,23,22,21/E:(10,11)(13,14)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s8;s4;s5;s11;s13;s14;s15;s16;s17;s18;s7s8s12;s9s10;s6;s19;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s23;s20;/rC:2.9277,-4.3158,0;2.2856,-3.5491,0;4.2612,-3.2056,0;3.9137,-4.1488,0;2.6331,-2.6058,0;3.6227,-2.4293,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.5523,-4.9183,0;1.9911,-1.8392,0;5.191,-5.6878,0;5.8297,-6.4573,0;6.4683,-7.2268,0;7.107,-7.9963,0;7.7457,-8.7657,0;8.3843,-9.5352,0;9.023,-10.3047,0;.8675,-.4975,0;.8675,1.5129,0;3.9684,-1.491,0;9.6617,-11.0742,0;2.7548,-4.7849,0;1.793,-3.6347,0;4.7541,-3.1222,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;4.9371,-4.599,0;4.1676,-5.2377,0;1.6077,-2.1602,0;2.3744,-1.5181,0;5.5757,-5.3685,0;4.8063,-6.0071,0;6.2144,-6.138,0;5.4449,-6.7766,0;6.8531,-6.9074,0;6.0836,-7.5461,0;7.4917,-7.6769,0;6.7222,-8.3156,0;8.1304,-8.4464,0;7.3609,-9.0851,0;8.7691,-9.2159,0;7.9996,-9.8546,0;9.4077,-9.9854,0;8.6382,-10.6241,0;3.6485,-1.1067,0;10.1545,-10.99,0;.5465,-.8808,0;
Duplicates	CHEMBL5198868_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198868_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198868_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198868_p7.sdf