CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14935_p0 (12125)

Formula C₁₉H₁₇N₅O₃

MW 363.38

InChIKey BLGWHBSBBJNKJO-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 2.7162

PSA 98.89

MR 102.997

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.20555

PM7_Total_Energy_ev -4377.85301

PM7_Electronic_Energy_ev -33565.87535

PM7_Dipole_Debye 5.16244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.922

PM7_LUMO_Energy_ev -0.781

PM7_COSMO_Area_square_ang 364.44

PM7_COSMO_Volue_cubic_ang 403.17

PM7_Electron_Affinity_ev 0.781

PM7_Ionization_Energy_ev 8.922

PM7_Energy_Gap_ev 8.141

PM7_Global_Hardness_ev 4.0705

PM7_Global_Softness_ev 0.24567006510256725

PM7_Chemical_Potential_ev -4.8515

PM7_Electronigativity_ev 4.8515

PM7_Back_Donation_Energy_ev -1.017625

PM7_Electrophilicity_ev 2.8911745792900136

OPENEYE_Name [6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-morpholino-methanone

SMILES c1cc2c(cc1c3ccc4ncc(n4c3)C(=O)N5CCOCC5)nc(o2)N

Canonical_SMILES Nc1oc2c(n1)cc(cc2)c1ccc2n(c1)c(cn2)C(=O)N1CCOCC1

InChI 1/C19H17N5O3/c20-19-22-14-9-12(1-3-16(14)27-19)13-2-4-17-21-10-15(24(17)11-13)18(25)23-5-7-26-8-6-23/h1-4,9-11H,5-8H2,(H2,20,22)/f/h20H2

InChI_3D 1S/C19H17N5O3/c20-19-22-14-9-12(1-3-16(14)27-19)13-2-4-17-21-10-15(24(17)11-13)18(25)23-5-7-26-8-6-23/h1-4,9-11H,5-8H2,(H2,20,22)

AuxInfo 1/1/N:1,12,2,11,16,17,18,19,3,4,13,5,14,6,8,7,9,15,10,24,20,21,23,22,25,27,26/E:(5,6)(7,8)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s3;s2d6;d4;;;s9;d11;;s5s12d13;s8;;;s16;s17;s4d9;s6d10;s8s9s13;s15s16s17;s10;d15;s7s10;s18s19;s1;s2;s3;s4;s11;s12;s13;s16;s16;s17;s17;s18;s18;s19;s19;s24;s24;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;-2.9481,-3.092,0;;1.736,-.0012,0;1.736,1.0058,0;-1.9465,-2.9881,0;-2.6069,-1.4986,0;3.2858,.5023,0;-2.6015,-.4986,0;-1.7356,.0029,0;-.8609,-1.5069,0;-.8653,-.5013,0;-1.2785,-3.7322,0;-2.568,-4.8864,0;-.9187,-5.425,0;-2.8801,-5.842,0;-1.2308,-6.3806,0;-3.3564,-2.1713,0;2.6938,-.3125,0;-1.7355,-2.0034,0;-1.5889,-4.6828,0;4.2858,.5024,0;-.3,-3.5258,0;2.6938,1.3169,0;-2.2131,-6.5939,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;-3.1987,-3.5246,0;-3.034,-.2477,0;-1.7356,.5029,0;-.4283,-1.7576,0;-2.5838,-4.3867,0;-3.063,-4.8156,0;-.4774,-5.66,0;-.6111,-5.0309,0;-3.3207,-5.6057,0;-3.19,-6.2343,0;-1.2121,-6.8802,0;-.7356,-6.4499,0;4.5358,.9354,0;4.5358,.0694,0;

Duplicates DB14935_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14935_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14935_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14935_p0.sdf

Formula	C₁₉H₁₇N₅O₃
MW	363.38
InChIKey	BLGWHBSBBJNKJO-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	2.7162
PSA	98.89
MR	102.997
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.20555
PM7_Total_Energy_ev	-4377.85301
PM7_Electronic_Energy_ev	-33565.87535
PM7_Dipole_Debye	5.16244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.922
PM7_LUMO_Energy_ev	-0.781
PM7_COSMO_Area_square_ang	364.44
PM7_COSMO_Volue_cubic_ang	403.17
PM7_Electron_Affinity_ev	0.781
PM7_Ionization_Energy_ev	8.922
PM7_Energy_Gap_ev	8.141
PM7_Global_Hardness_ev	4.0705
PM7_Global_Softness_ev	0.24567006510256725
PM7_Chemical_Potential_ev	-4.8515
PM7_Electronigativity_ev	4.8515
PM7_Back_Donation_Energy_ev	-1.017625
PM7_Electrophilicity_ev	2.8911745792900136
OPENEYE_Name	[6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-morpholino-methanone
SMILES	c1cc2c(cc1c3ccc4ncc(n4c3)C(=O)N5CCOCC5)nc(o2)N
Canonical_SMILES	Nc1oc2c(n1)cc(cc2)c1ccc2n(c1)c(cn2)C(=O)N1CCOCC1
InChI	1/C19H17N5O3/c20-19-22-14-9-12(1-3-16(14)27-19)13-2-4-17-21-10-15(24(17)11-13)18(25)23-5-7-26-8-6-23/h1-4,9-11H,5-8H2,(H2,20,22)/f/h20H2
InChI_3D	1S/C19H17N5O3/c20-19-22-14-9-12(1-3-16(14)27-19)13-2-4-17-21-10-15(24(17)11-13)18(25)23-5-7-26-8-6-23/h1-4,9-11H,5-8H2,(H2,20,22)
AuxInfo	1/1/N:1,12,2,11,16,17,18,19,3,4,13,5,14,6,8,7,9,15,10,24,20,21,23,22,25,27,26/E:(5,6)(7,8)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s3;s2d6;d4;;;s9;d11;;s5s12d13;s8;;;s16;s17;s4d9;s6d10;s8s9s13;s15s16s17;s10;d15;s7s10;s18s19;s1;s2;s3;s4;s11;s12;s13;s16;s16;s17;s17;s18;s18;s19;s19;s24;s24;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;-2.9481,-3.092,0;;1.736,-.0012,0;1.736,1.0058,0;-1.9465,-2.9881,0;-2.6069,-1.4986,0;3.2858,.5023,0;-2.6015,-.4986,0;-1.7356,.0029,0;-.8609,-1.5069,0;-.8653,-.5013,0;-1.2785,-3.7322,0;-2.568,-4.8864,0;-.9187,-5.425,0;-2.8801,-5.842,0;-1.2308,-6.3806,0;-3.3564,-2.1713,0;2.6938,-.3125,0;-1.7355,-2.0034,0;-1.5889,-4.6828,0;4.2858,.5024,0;-.3,-3.5258,0;2.6938,1.3169,0;-2.2131,-6.5939,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;-3.1987,-3.5246,0;-3.034,-.2477,0;-1.7356,.5029,0;-.4283,-1.7576,0;-2.5838,-4.3867,0;-3.063,-4.8156,0;-.4774,-5.66,0;-.6111,-5.0309,0;-3.3207,-5.6057,0;-3.19,-6.2343,0;-1.2121,-6.8802,0;-.7356,-6.4499,0;4.5358,.9354,0;4.5358,.0694,0;
Duplicates	DB14935_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14935_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14935_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14935_p0.sdf