CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07601_p0 (7070)

Formula C₁₉H₂₀ClN₃O₄

MW 389.84

InChIKey JLIRVZVVCCIAKG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 3.3144

PSA 90.99

MR 107.624

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.4905

PM7_Total_Energy_ev -4607.62401

PM7_Electronic_Energy_ev -35126.65053

PM7_Dipole_Debye 7.1978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.178

PM7_LUMO_Energy_ev -0.802

PM7_COSMO_Area_square_ang 391.5

PM7_COSMO_Volue_cubic_ang 435.26

PM7_Electron_Affinity_ev 0.802

PM7_Ionization_Energy_ev 8.178

PM7_Energy_Gap_ev 7.376

PM7_Global_Hardness_ev 3.688

PM7_Global_Softness_ev 0.27114967462039047

PM7_Chemical_Potential_ev -4.49

PM7_Electronigativity_ev 4.49

PM7_Back_Donation_Energy_ev -0.922

PM7_Electrophilicity_ev 2.733202277657267

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

SMILES c1cc2c(cc1NCCN3CCOCC3)c(no2)c4cc(c(cc4O)O)Cl

Canonical_SMILES Oc1cc(O)c(cc1c1noc2c1cc(NCCN1CCOCC1)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

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

AuxInfo 1/0/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)/rA:47nCCCCCCCCCCCCCCCCCCCNNNOOOOClHHHHHHHHHHHHHHHHHHHH/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;/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;.0071,-3.9975,0;-1.7279,-3.9999,0;.0085,-5.0027,0;-1.7265,-5.0051,0;-.8625,-2.5012,0;-.8639,-1.5012,0;3.2858,.5022,0;-.8611,-3.5012,0;-.8653,-.5012,0;2.6938,1.3168,0;-.8583,-5.5116,0;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;.1765,-3.5271,0;.4997,-4.0832,0;-2.2203,-4.087,0;-1.8987,-3.53,0;.5006,-4.9142,0;.182,-5.4716,0;-1.8987,-5.4745,0;-2.2189,-4.918,0;-.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;

Duplicates DB07601_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07601_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07601_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07601_p0.sdf

Formula	C₁₉H₂₀ClN₃O₄
MW	389.84
InChIKey	JLIRVZVVCCIAKG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	3.3144
PSA	90.99
MR	107.624
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.4905
PM7_Total_Energy_ev	-4607.62401
PM7_Electronic_Energy_ev	-35126.65053
PM7_Dipole_Debye	7.1978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.178
PM7_LUMO_Energy_ev	-0.802
PM7_COSMO_Area_square_ang	391.5
PM7_COSMO_Volue_cubic_ang	435.26
PM7_Electron_Affinity_ev	0.802
PM7_Ionization_Energy_ev	8.178
PM7_Energy_Gap_ev	7.376
PM7_Global_Hardness_ev	3.688
PM7_Global_Softness_ev	0.27114967462039047
PM7_Chemical_Potential_ev	-4.49
PM7_Electronigativity_ev	4.49
PM7_Back_Donation_Energy_ev	-0.922
PM7_Electrophilicity_ev	2.733202277657267
OPENEYE_Name	4-chloro-6-[5-(2-morpholinoethylamino)-1,2-benzoxazol-3-yl]benzene-1,3-diol
SMILES	c1cc2c(cc1NCCN3CCOCC3)c(no2)c4cc(c(cc4O)O)Cl
Canonical_SMILES	Oc1cc(O)c(cc1c1noc2c1cc(NCCN1CCOCC1)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
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
AuxInfo	1/0/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)/rA:47nCCCCCCCCCCCCCCCCCCCNNNOOOOClHHHHHHHHHHHHHHHHHHHH/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;/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;.0071,-3.9975,0;-1.7279,-3.9999,0;.0085,-5.0027,0;-1.7265,-5.0051,0;-.8625,-2.5012,0;-.8639,-1.5012,0;3.2858,.5022,0;-.8611,-3.5012,0;-.8653,-.5012,0;2.6938,1.3168,0;-.8583,-5.5116,0;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;.1765,-3.5271,0;.4997,-4.0832,0;-2.2203,-4.087,0;-1.8987,-3.53,0;.5006,-4.9142,0;.182,-5.4716,0;-1.8987,-5.4745,0;-2.2189,-4.918,0;-.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;
Duplicates	DB07601_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07601_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07601_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07601_p0.sdf