CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08207 (7775)

Formula C₁₅H₁₃NO

MW 223.27

InChIKey BIHLSRJPJFOESJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 4.1116

PSA 26.03

MR 69.377

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.47008

PM7_Total_Energy_ev -2498.51698

PM7_Electronic_Energy_ev -15831.71547

PM7_Dipole_Debye 1.98732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.058

PM7_LUMO_Energy_ev -0.897

PM7_COSMO_Area_square_ang 261.77

PM7_COSMO_Volue_cubic_ang 271.2

PM7_Electron_Affinity_ev 0.897

PM7_Ionization_Energy_ev 9.058

PM7_Energy_Gap_ev 8.161

PM7_Global_Hardness_ev 4.0805

PM7_Global_Softness_ev 0.24506800637176818

PM7_Chemical_Potential_ev -4.9775

PM7_Electronigativity_ev 4.9775

PM7_Back_Donation_Energy_ev -1.020125

PM7_Electrophilicity_ev 3.035841961769391

OPENEYE_Name 2-(3,5-dimethylphenyl)-1,3-benzoxazole

SMILES c1ccc2c(c1)nc(o2)c3cc(cc(c3)C)C

Canonical_SMILES Cc1cc(C)cc(c1)c1nc2c(o1)cccc2

InChI 1/C15H13NO/c1-10-7-11(2)9-12(8-10)15-16-13-5-3-4-6-14(13)17-15/h3-9H,1-2H3

InChI_3D 1S/C15H13NO/c1-10-7-11(2)9-12(8-10)15-16-13-5-3-4-6-14(13)17-15/h3-9H,1-2H3

AuxInfo 1/0/N:14,15,1,2,3,4,7,5,6,9,10,8,11,12,13,16,17/E:(1,2)(8,9)(10,11)/rA:30nCCCCCCCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5s6;s5d7;d6s7;d3;d4s11;s8;s9;s10;s11d13;s12s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;4.7871,-.3629,0;4.7896,1.3722,0;6.291,.5026,0;4.2858,.5024,0;5.7871,-.3672,0;5.7947,1.3767,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;6.2847,-1.2347,0;6.296,2.242,0;2.6938,-.3125,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.5365,-.7956,0;4.5389,1.8048,0;6.791,.5004,0;6.7184,-.9859,0;5.851,-1.4834,0;6.5334,-1.6684,0;5.8633,2.4926,0;6.7286,1.9914,0;6.5466,2.6747,0;

Duplicates DB08207

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08207.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08207.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08207.sdf

Formula	C₁₅H₁₃NO
MW	223.27
InChIKey	BIHLSRJPJFOESJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	4.1116
PSA	26.03
MR	69.377
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.47008
PM7_Total_Energy_ev	-2498.51698
PM7_Electronic_Energy_ev	-15831.71547
PM7_Dipole_Debye	1.98732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.058
PM7_LUMO_Energy_ev	-0.897
PM7_COSMO_Area_square_ang	261.77
PM7_COSMO_Volue_cubic_ang	271.2
PM7_Electron_Affinity_ev	0.897
PM7_Ionization_Energy_ev	9.058
PM7_Energy_Gap_ev	8.161
PM7_Global_Hardness_ev	4.0805
PM7_Global_Softness_ev	0.24506800637176818
PM7_Chemical_Potential_ev	-4.9775
PM7_Electronigativity_ev	4.9775
PM7_Back_Donation_Energy_ev	-1.020125
PM7_Electrophilicity_ev	3.035841961769391
OPENEYE_Name	2-(3,5-dimethylphenyl)-1,3-benzoxazole
SMILES	c1ccc2c(c1)nc(o2)c3cc(cc(c3)C)C
Canonical_SMILES	Cc1cc(C)cc(c1)c1nc2c(o1)cccc2
InChI	1/C15H13NO/c1-10-7-11(2)9-12(8-10)15-16-13-5-3-4-6-14(13)17-15/h3-9H,1-2H3
InChI_3D	1S/C15H13NO/c1-10-7-11(2)9-12(8-10)15-16-13-5-3-4-6-14(13)17-15/h3-9H,1-2H3
AuxInfo	1/0/N:14,15,1,2,3,4,7,5,6,9,10,8,11,12,13,16,17/E:(1,2)(8,9)(10,11)/rA:30nCCCCCCCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5s6;s5d7;d6s7;d3;d4s11;s8;s9;s10;s11d13;s12s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;4.7871,-.3629,0;4.7896,1.3722,0;6.291,.5026,0;4.2858,.5024,0;5.7871,-.3672,0;5.7947,1.3767,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;6.2847,-1.2347,0;6.296,2.242,0;2.6938,-.3125,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.5365,-.7956,0;4.5389,1.8048,0;6.791,.5004,0;6.7184,-.9859,0;5.851,-1.4834,0;6.5334,-1.6684,0;5.8633,2.4926,0;6.7286,1.9914,0;6.5466,2.6747,0;
Duplicates	DB08207
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08207.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08207.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08207.sdf