CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08707 (8330)

Formula C₁₇H₁₁ClN₄O

MW 322.75

InChIKey AQVFETGXIRKVAQ-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 4.7686

PSA 77.83

MR 89.8854

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.39664

PM7_Total_Energy_ev -3540.43703

PM7_Electronic_Energy_ev -24411.70312

PM7_Dipole_Debye 2.09551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.904

PM7_LUMO_Energy_ev -1.703

PM7_COSMO_Area_square_ang 325.11

PM7_COSMO_Volue_cubic_ang 353.17

PM7_Electron_Affinity_ev 1.703

PM7_Ionization_Energy_ev 8.904

PM7_Energy_Gap_ev 7.201

PM7_Global_Hardness_ev 3.6005

PM7_Global_Softness_ev 0.2777392028884877

PM7_Chemical_Potential_ev -5.3035

PM7_Electronigativity_ev 5.3035

PM7_Back_Donation_Energy_ev -0.900125

PM7_Electrophilicity_ev 3.906000867935009

OPENEYE_Name 4-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine

SMILES c1cc2c(cc1c3ccnc(n3)N)c(on2)c4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)c1onc2c1cc(cc2)c1ccnc(n1)N

InChI 1/C17H11ClN4O/c18-12-4-1-10(2-5-12)16-13-9-11(3-6-15(13)22-23-16)14-7-8-20-17(19)21-14/h1-9H,(H2,19,20,21)/f/h19H2

InChI_3D 1S/C17H11ClN4O/c18-12-4-1-10(2-5-12)16-13-9-11(3-6-15(13)22-23-16)14-7-8-20-17(19)21-14/h1-9H,(H2,19,20,21)

AuxInfo 1/1/N:2,3,1,5,6,4,7,9,8,11,12,14,10,15,13,16,17,23,21,18,20,19,22/E:(1,2)(4,5)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHH/rB:;;d1;d2;s3;;;d7;s8;s2d3;s1d8;s4s10;s5d6;s7s12;d10s11;;s9d17;d13;d15s17;s17;s16s19;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;/rC:0,1.0058,0;3.9814,-1.4689,0;2.3313,-2.0048,0;.868,1.5138,0;4.292,-2.4249,0;2.6418,-2.9609,0;-.8611,-1.5012,0;.868,-.4978,0;-1.7308,-2.005,0;1.736,-.0012,0;3.0027,-1.2637,0;;1.736,1.0058,0;3.6237,-3.1758,0;-.8653,-.5013,0;2.6938,-.3126,0;-2.6004,-.5039,0;-2.6047,-1.5089,0;2.6939,1.3169,0;-1.7307,-.0001,0;-3.4657,-.0027,0;3.2858,.5021,0;3.9326,-4.1269,0;-.4337,1.2545,0;4.3155,-1.0969,0;1.8424,-1.9001,0;.868,2.0138,0;4.7813,-2.5275,0;2.3061,-3.3314,0;-.4274,-1.75,0;.8677,-.9978,0;-1.7286,-2.505,0;-3.8991,-.252,0;-3.465,.4973,0;

Duplicates DB08707

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08707.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08707.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08707.sdf

Formula	C₁₇H₁₁ClN₄O
MW	322.75
InChIKey	AQVFETGXIRKVAQ-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	4.7686
PSA	77.83
MR	89.8854
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.39664
PM7_Total_Energy_ev	-3540.43703
PM7_Electronic_Energy_ev	-24411.70312
PM7_Dipole_Debye	2.09551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.904
PM7_LUMO_Energy_ev	-1.703
PM7_COSMO_Area_square_ang	325.11
PM7_COSMO_Volue_cubic_ang	353.17
PM7_Electron_Affinity_ev	1.703
PM7_Ionization_Energy_ev	8.904
PM7_Energy_Gap_ev	7.201
PM7_Global_Hardness_ev	3.6005
PM7_Global_Softness_ev	0.2777392028884877
PM7_Chemical_Potential_ev	-5.3035
PM7_Electronigativity_ev	5.3035
PM7_Back_Donation_Energy_ev	-0.900125
PM7_Electrophilicity_ev	3.906000867935009
OPENEYE_Name	4-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine
SMILES	c1cc2c(cc1c3ccnc(n3)N)c(on2)c4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)c1onc2c1cc(cc2)c1ccnc(n1)N
InChI	1/C17H11ClN4O/c18-12-4-1-10(2-5-12)16-13-9-11(3-6-15(13)22-23-16)14-7-8-20-17(19)21-14/h1-9H,(H2,19,20,21)/f/h19H2
InChI_3D	1S/C17H11ClN4O/c18-12-4-1-10(2-5-12)16-13-9-11(3-6-15(13)22-23-16)14-7-8-20-17(19)21-14/h1-9H,(H2,19,20,21)
AuxInfo	1/1/N:2,3,1,5,6,4,7,9,8,11,12,14,10,15,13,16,17,23,21,18,20,19,22/E:(1,2)(4,5)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHH/rB:;;d1;d2;s3;;;d7;s8;s2d3;s1d8;s4s10;s5d6;s7s12;d10s11;;s9d17;d13;d15s17;s17;s16s19;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;/rC:0,1.0058,0;3.9814,-1.4689,0;2.3313,-2.0048,0;.868,1.5138,0;4.292,-2.4249,0;2.6418,-2.9609,0;-.8611,-1.5012,0;.868,-.4978,0;-1.7308,-2.005,0;1.736,-.0012,0;3.0027,-1.2637,0;;1.736,1.0058,0;3.6237,-3.1758,0;-.8653,-.5013,0;2.6938,-.3126,0;-2.6004,-.5039,0;-2.6047,-1.5089,0;2.6939,1.3169,0;-1.7307,-.0001,0;-3.4657,-.0027,0;3.2858,.5021,0;3.9326,-4.1269,0;-.4337,1.2545,0;4.3155,-1.0969,0;1.8424,-1.9001,0;.868,2.0138,0;4.7813,-2.5275,0;2.3061,-3.3314,0;-.4274,-1.75,0;.8677,-.9978,0;-1.7286,-2.505,0;-3.8991,-.252,0;-3.465,.4973,0;
Duplicates	DB08707
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08707.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08707.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08707.sdf