CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190300_p7 (2532499)

Formula C₂₂H₂₂NO₅

MW 380.42

InChIKey LDHQTRJRUJEQPL-AXNKOPHCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 4.7481

PSA 77.25

MR 112.938

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.80311

PM7_Total_Energy_ev -4654.37461

PM7_Electronic_Energy_ev -37802.02886

PM7_Dipole_Debye 8.99307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.7

PM7_LUMO_Energy_ev -4.014

PM7_COSMO_Area_square_ang 378.87

PM7_COSMO_Volue_cubic_ang 436.95

PM7_Electron_Affinity_ev 4.014

PM7_Ionization_Energy_ev 11.7

PM7_Energy_Gap_ev 7.686

PM7_Global_Hardness_ev 3.843

PM7_Global_Softness_ev 0.2602133749674733

PM7_Chemical_Potential_ev -7.857

PM7_Electronigativity_ev 7.857

PM7_Back_Donation_Energy_ev -0.96075

PM7_Electrophilicity_ev 8.031804449648712

OPENEYE_Name (5~{R})-17-hydroxy-5-isopentyl-7,12,20-trioxa-5-azoniapentacyclo[11.8.0.0^{2,11}.0^{3,8}.0^{14,19}]henicosa-1(13),2(11),3(8),9,14(19),15,17-heptaen-21-one

SMILES c1cc(cc2c1c3c(c4c5c(ccc4o3)OC[NH+](C5)CCC(C)C)c(=O)o2)O

Canonical_SMILES CC(CC[N@H+]1COc2c(C1)c1c(cc2)oc2c1c(=O)oc1c2ccc(c1)O)C

InChI 1/C22H21NO5/c1-12(2)7-8-23-10-15-16(26-11-23)5-6-17-19(15)20-21(27-17)14-4-3-13(24)9-18(14)28-22(20)25/h3-6,9,12,24H,7-8,10-11H2,1-2H3/p+1/fC22H22NO5/h23H/q+1

InChI_3D 1S/C22H21NO5/c1-12(2)7-8-23-10-15-16(26-11-23)5-6-17-19(15)20-21(27-17)14-4-3-13(24)9-18(14)28-22(20)25/h3-6,9,12,24H,7-8,10-11H2,1-2H3/p+1

AuxInfo 1/1/N:18,19,4,1,3,2,20,21,5,16,17,22,13,7,9,11,10,12,6,8,14,15,23,28,24,27,25,26/E:(1,2)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s6;s6;s2d6;s3d9;s5d7;s4d5;s7d8;s8;s9;;;;;s20;s18s19s20;s16s17s21;d15;s10s14;s12s15;s11s17;s13;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s28;s23;/rC:-1.7412,-.0096,0;-5.232,-1.0097,0;-6.1104,-1.5145,0;-.8779,.4982,0;.0037,-1.0052,0;-4.3605,-2.5303,0;-1.7353,-1.0096,0;-2.6095,-2.528,0;-5.2333,-3.0343,0;-4.3574,-1.5169,0;-6.1034,-2.53,0;-.8632,-1.5102,0;;-2.6075,-1.5147,0;-1.7343,-3.0342,0;-5.2317,-4.0345,0;-6.9733,-4.0366,0;-2.9131,-6.7574,0;-3.0314,-8.1667,0;-4.3224,-6.6392,0;-4.9679,-5.8754,0;-3.6769,-7.4029,0;-6.0975,-4.5388,0;-1.7352,-4.0342,0;-3.4892,-1.0017,0;-.8564,-2.5285,0;-6.9727,-3.0312,0;.8632,.5048,0;-2.176,.2374,0;-5.231,-.5097,0;-6.544,-1.2656,0;-.8818,.9982,0;.4377,-1.2536,0;-4.7395,-3.9465,0;-5.0592,-4.5038,0;-7.1435,-4.5067,0;-7.4658,-3.9501,0;-3.2359,-6.3755,0;-2.5904,-7.1393,0;-2.5312,-6.4347,0;-3.4133,-8.4894,0;-2.6495,-7.8439,0;-2.7087,-8.5486,0;-3.9405,-6.3164,0;-4.7043,-6.9619,0;-5.3498,-6.1981,0;-4.586,-5.5526,0;-4.0588,-7.7257,0;.8605,1.0048,0;-6.4176,-4.9229,0;

Duplicates CHEMBL5190300_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190300_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190300_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190300_p7.sdf

Formula	C₂₂H₂₂NO₅
MW	380.42
InChIKey	LDHQTRJRUJEQPL-AXNKOPHCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	4.7481
PSA	77.25
MR	112.938
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.80311
PM7_Total_Energy_ev	-4654.37461
PM7_Electronic_Energy_ev	-37802.02886
PM7_Dipole_Debye	8.99307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.7
PM7_LUMO_Energy_ev	-4.014
PM7_COSMO_Area_square_ang	378.87
PM7_COSMO_Volue_cubic_ang	436.95
PM7_Electron_Affinity_ev	4.014
PM7_Ionization_Energy_ev	11.7
PM7_Energy_Gap_ev	7.686
PM7_Global_Hardness_ev	3.843
PM7_Global_Softness_ev	0.2602133749674733
PM7_Chemical_Potential_ev	-7.857
PM7_Electronigativity_ev	7.857
PM7_Back_Donation_Energy_ev	-0.96075
PM7_Electrophilicity_ev	8.031804449648712
OPENEYE_Name	(5~{R})-17-hydroxy-5-isopentyl-7,12,20-trioxa-5-azoniapentacyclo[11.8.0.0^{2,11}.0^{3,8}.0^{14,19}]henicosa-1(13),2(11),3(8),9,14(19),15,17-heptaen-21-one
SMILES	c1cc(cc2c1c3c(c4c5c(ccc4o3)OC[NH+](C5)CCC(C)C)c(=O)o2)O
Canonical_SMILES	CC(CC[N@H+]1COc2c(C1)c1c(cc2)oc2c1c(=O)oc1c2ccc(c1)O)C
InChI	1/C22H21NO5/c1-12(2)7-8-23-10-15-16(26-11-23)5-6-17-19(15)20-21(27-17)14-4-3-13(24)9-18(14)28-22(20)25/h3-6,9,12,24H,7-8,10-11H2,1-2H3/p+1/fC22H22NO5/h23H/q+1
InChI_3D	1S/C22H21NO5/c1-12(2)7-8-23-10-15-16(26-11-23)5-6-17-19(15)20-21(27-17)14-4-3-13(24)9-18(14)28-22(20)25/h3-6,9,12,24H,7-8,10-11H2,1-2H3/p+1
AuxInfo	1/1/N:18,19,4,1,3,2,20,21,5,16,17,22,13,7,9,11,10,12,6,8,14,15,23,28,24,27,25,26/E:(1,2)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s6;s6;s2d6;s3d9;s5d7;s4d5;s7d8;s8;s9;;;;;s20;s18s19s20;s16s17s21;d15;s10s14;s12s15;s11s17;s13;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s28;s23;/rC:-1.7412,-.0096,0;-5.232,-1.0097,0;-6.1104,-1.5145,0;-.8779,.4982,0;.0037,-1.0052,0;-4.3605,-2.5303,0;-1.7353,-1.0096,0;-2.6095,-2.528,0;-5.2333,-3.0343,0;-4.3574,-1.5169,0;-6.1034,-2.53,0;-.8632,-1.5102,0;;-2.6075,-1.5147,0;-1.7343,-3.0342,0;-5.2317,-4.0345,0;-6.9733,-4.0366,0;-2.9131,-6.7574,0;-3.0314,-8.1667,0;-4.3224,-6.6392,0;-4.9679,-5.8754,0;-3.6769,-7.4029,0;-6.0975,-4.5388,0;-1.7352,-4.0342,0;-3.4892,-1.0017,0;-.8564,-2.5285,0;-6.9727,-3.0312,0;.8632,.5048,0;-2.176,.2374,0;-5.231,-.5097,0;-6.544,-1.2656,0;-.8818,.9982,0;.4377,-1.2536,0;-4.7395,-3.9465,0;-5.0592,-4.5038,0;-7.1435,-4.5067,0;-7.4658,-3.9501,0;-3.2359,-6.3755,0;-2.5904,-7.1393,0;-2.5312,-6.4347,0;-3.4133,-8.4894,0;-2.6495,-7.8439,0;-2.7087,-8.5486,0;-3.9405,-6.3164,0;-4.7043,-6.9619,0;-5.3498,-6.1981,0;-4.586,-5.5526,0;-4.0588,-7.7257,0;.8605,1.0048,0;-6.4176,-4.9229,0;
Duplicates	CHEMBL5190300_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190300_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190300_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190300_p7.sdf