CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07601_p7 (7071)

Formula C₁₉H₂₁ClN₃O₄

MW 390.85

InChIKey JLIRVZVVCCIAKG-VFIAQRSENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 3.5286

PSA 92.19

MR 108.586

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.41809

PM7_Total_Energy_ev -4614.39907

PM7_Electronic_Energy_ev -35600.94999

PM7_Dipole_Debye 23.26506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.831

PM7_LUMO_Energy_ev -4.454

PM7_COSMO_Area_square_ang 397.1

PM7_COSMO_Volue_cubic_ang 440.02

PM7_Electron_Affinity_ev 4.454

PM7_Ionization_Energy_ev 10.831

PM7_Energy_Gap_ev 6.377

PM7_Global_Hardness_ev 3.1885

PM7_Global_Softness_ev 0.31362709738121375

PM7_Chemical_Potential_ev -7.6425

PM7_Electronigativity_ev 7.6425

PM7_Back_Donation_Energy_ev -0.797125

PM7_Electrophilicity_ev 9.159135369295907

OPENEYE_Name 4-chloro-6-[5-(2-morpholin-4-ium-4-ylethylamino)-1,2-benzoxazol-3-yl]benzene-1,3-diol

SMILES c1cc2c(cc1NCC[NH+]3CCOCC3)c(no2)c4cc(c(cc4O)O)Cl

Canonical_SMILES Oc1cc(O)c(cc1c1noc2c1cc(NCC[NH+]1CCOCC1)cc2)Cl

InChI 1/C19H20ClN3O4/c20-15-10-13(16(24)11-17(15)25)19-14-9-12(1-2-18(14)27-22-19)21-3-4-23-5-7-26-8-6-23/h1-2,9-11,21,24-25H,3-8H2/p+1/fC19H21ClN3O4/h23H/q+1

InChI_3D 1S/C19H20ClN3O4/c20-15-10-13(16(24)11-17(15)25)19-14-9-12(1-2-18(14)27-22-19)21-3-4-23-5-7-26-8-6-23/h1-2,9-11,21,24-25H,3-8H2/p+1

AuxInfo 1/1/N:1,2,19,18,14,15,16,17,3,4,5,8,7,6,12,10,11,9,13,27,22,20,21,25,26,24,23/E:(5,6)(7,8)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNN+NOOOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4;s1d3;s2d6;d5s7;s5;s4d11;s6s7;;;s14;s15;;s18;d13;s14s15s18;s8s19;s9s20;s16s17;s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s25;s26;s21;/rC:0,1.0058,0;.868,1.5137,0;.868,-.4979,0;2.3312,-2.0116,0;4.2938,-2.4228,0;1.736,-.0013,0;3.0028,-1.2637,0;;1.736,1.0058,0;3.9806,-1.4731,0;3.6222,-3.1708,0;2.6375,-2.969,0;2.6938,-.3126,0;-.5131,-5.1891,0;-1.8448,-4.077,0;-1.1574,-5.9607,0;-2.4891,-4.8486,0;-.8625,-2.5012,0;-.8639,-1.5012,0;3.2858,.5022,0;-.8601,-4.2512,0;-.8653,-.5012,0;2.6938,1.3168,0;-2.1487,-5.7943,0;4.6487,-.729,0;3.9353,-4.1205,0;1.9694,-3.713,0;-.4337,1.2545,0;.868,2.0137,0;.8677,-.9979,0;1.8423,-1.9069,0;4.7831,-2.5254,0;-.0812,-4.9373,0;-.1904,-5.5711,0;-2.2782,-3.8276,0;-1.674,-3.6071,0;-.7233,-6.2088,0;-1.3254,-6.4316,0;-2.9225,-5.0979,0;-2.8107,-4.4657,0;-.3625,-2.5005,0;-1.3625,-2.5019,0;-1.3639,-1.5019,0;-.3639,-1.5005,0;-1.2987,-.2518,0;4.4935,-.2537,0;4.4249,-4.2223,0;-.368,-4.1627,0;

Duplicates DB07601_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07601_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07601_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07601_p7.sdf

Formula	C₁₉H₂₁ClN₃O₄
MW	390.85
InChIKey	JLIRVZVVCCIAKG-VFIAQRSENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	3.5286
PSA	92.19
MR	108.586
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.41809
PM7_Total_Energy_ev	-4614.39907
PM7_Electronic_Energy_ev	-35600.94999
PM7_Dipole_Debye	23.26506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.831
PM7_LUMO_Energy_ev	-4.454
PM7_COSMO_Area_square_ang	397.1
PM7_COSMO_Volue_cubic_ang	440.02
PM7_Electron_Affinity_ev	4.454
PM7_Ionization_Energy_ev	10.831
PM7_Energy_Gap_ev	6.377
PM7_Global_Hardness_ev	3.1885
PM7_Global_Softness_ev	0.31362709738121375
PM7_Chemical_Potential_ev	-7.6425
PM7_Electronigativity_ev	7.6425
PM7_Back_Donation_Energy_ev	-0.797125
PM7_Electrophilicity_ev	9.159135369295907
OPENEYE_Name	4-chloro-6-[5-(2-morpholin-4-ium-4-ylethylamino)-1,2-benzoxazol-3-yl]benzene-1,3-diol
SMILES	c1cc2c(cc1NCC[NH+]3CCOCC3)c(no2)c4cc(c(cc4O)O)Cl
Canonical_SMILES	Oc1cc(O)c(cc1c1noc2c1cc(NCC[NH+]1CCOCC1)cc2)Cl
InChI	1/C19H20ClN3O4/c20-15-10-13(16(24)11-17(15)25)19-14-9-12(1-2-18(14)27-22-19)21-3-4-23-5-7-26-8-6-23/h1-2,9-11,21,24-25H,3-8H2/p+1/fC19H21ClN3O4/h23H/q+1
InChI_3D	1S/C19H20ClN3O4/c20-15-10-13(16(24)11-17(15)25)19-14-9-12(1-2-18(14)27-22-19)21-3-4-23-5-7-26-8-6-23/h1-2,9-11,21,24-25H,3-8H2/p+1
AuxInfo	1/1/N:1,2,19,18,14,15,16,17,3,4,5,8,7,6,12,10,11,9,13,27,22,20,21,25,26,24,23/E:(5,6)(7,8)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNN+NOOOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4;s1d3;s2d6;d5s7;s5;s4d11;s6s7;;;s14;s15;;s18;d13;s14s15s18;s8s19;s9s20;s16s17;s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s25;s26;s21;/rC:0,1.0058,0;.868,1.5137,0;.868,-.4979,0;2.3312,-2.0116,0;4.2938,-2.4228,0;1.736,-.0013,0;3.0028,-1.2637,0;;1.736,1.0058,0;3.9806,-1.4731,0;3.6222,-3.1708,0;2.6375,-2.969,0;2.6938,-.3126,0;-.5131,-5.1891,0;-1.8448,-4.077,0;-1.1574,-5.9607,0;-2.4891,-4.8486,0;-.8625,-2.5012,0;-.8639,-1.5012,0;3.2858,.5022,0;-.8601,-4.2512,0;-.8653,-.5012,0;2.6938,1.3168,0;-2.1487,-5.7943,0;4.6487,-.729,0;3.9353,-4.1205,0;1.9694,-3.713,0;-.4337,1.2545,0;.868,2.0137,0;.8677,-.9979,0;1.8423,-1.9069,0;4.7831,-2.5254,0;-.0812,-4.9373,0;-.1904,-5.5711,0;-2.2782,-3.8276,0;-1.674,-3.6071,0;-.7233,-6.2088,0;-1.3254,-6.4316,0;-2.9225,-5.0979,0;-2.8107,-4.4657,0;-.3625,-2.5005,0;-1.3625,-2.5019,0;-1.3639,-1.5019,0;-.3639,-1.5005,0;-1.2987,-.2518,0;4.4935,-.2537,0;4.4249,-4.2223,0;-.368,-4.1627,0;
Duplicates	DB07601_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07601_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07601_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07601_p7.sdf