CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14935_p7 (12126)

Formula C₁₉H₁₈N₅O₃

MW 364.38

InChIKey BLGWHBSBBJNKJO-ZCWCWROTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.3

logP 2.9304

PSA 101.79

MR 103.96

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.21005

PM7_Total_Energy_ev -4384.72933

PM7_Electronic_Energy_ev -35117.89955

PM7_Dipole_Debye 9.423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.262

PM7_LUMO_Energy_ev -4.803

PM7_COSMO_Area_square_ang 355.59

PM7_COSMO_Volue_cubic_ang 411.38

PM7_Electron_Affinity_ev 4.803

PM7_Ionization_Energy_ev 11.262

PM7_Energy_Gap_ev 6.459

PM7_Global_Hardness_ev 3.2295

PM7_Global_Softness_ev 0.3096454559529339

PM7_Chemical_Potential_ev -8.0325

PM7_Electronigativity_ev 8.0325

PM7_Back_Donation_Energy_ev -0.807375

PM7_Electrophilicity_ev 9.989325940548072

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

SMILES c1cc2c(cc1c3ccc4[nH+]cc(n4c3)C(=O)N5CCOCC5)nc(o2)N

Canonical_SMILES Nc1oc2c(n1)cc(cc2)c1ccc2n(c1)c(c[nH]2)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)/p+1/fC19H18N5O3/h21H,20H2/q+1

InChI_3D 1S/C19H18N5O3/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/h1-4,9-11,21H,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:45nCCCCCCCCCCCCCCCCCCCN+NNNNOOOHHHHHHHHHHHHHHHHHH/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;s20;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;-4.1511,-1.0036,0;;1.736,-.0012,0;1.736,1.0058,0;-3.5591,-.1888,0;-2.6013,-1.5071,0;3.2858,.5023,0;-1.7332,-2.015,0;-.8653,-1.5071,0;-1.7333,-.0034,0;-.8653,-.5013,0;-3.8681,.7623,0;-5.5133,.2251,0;-5.1525,1.9222,0;-6.4965,.4341,0;-6.1358,2.1312,0;-3.559,-1.8182,0;2.6938,-.3125,0;-2.6013,-.5,0;-4.8463,.9702,0;4.2858,.5024,0;-3.199,1.5054,0;2.6938,1.3169,0;-6.8127,1.3882,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;-4.6511,-1.0036,0;-1.7332,-2.515,0;-.4315,-1.7558,0;-1.7331,.4966,0;-5.0887,-.039,0;-5.7001,-.2387,0;-5.1346,2.4219,0;-4.6573,1.9908,0;-6.513,-.0656,0;-6.9914,.3626,0;-6.5587,2.3978,0;-5.9476,2.5944,0;4.5358,.9354,0;4.5358,.0694,0;-3.7135,-2.2937,0;

Duplicates DB14935_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14935_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14935_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14935_p7.sdf

Formula	C₁₉H₁₈N₅O₃
MW	364.38
InChIKey	BLGWHBSBBJNKJO-ZCWCWROTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.3
logP	2.9304
PSA	101.79
MR	103.96
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.21005
PM7_Total_Energy_ev	-4384.72933
PM7_Electronic_Energy_ev	-35117.89955
PM7_Dipole_Debye	9.423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.262
PM7_LUMO_Energy_ev	-4.803
PM7_COSMO_Area_square_ang	355.59
PM7_COSMO_Volue_cubic_ang	411.38
PM7_Electron_Affinity_ev	4.803
PM7_Ionization_Energy_ev	11.262
PM7_Energy_Gap_ev	6.459
PM7_Global_Hardness_ev	3.2295
PM7_Global_Softness_ev	0.3096454559529339
PM7_Chemical_Potential_ev	-8.0325
PM7_Electronigativity_ev	8.0325
PM7_Back_Donation_Energy_ev	-0.807375
PM7_Electrophilicity_ev	9.989325940548072
OPENEYE_Name	[6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-1-ium-3-yl]-morpholino-methanone
SMILES	c1cc2c(cc1c3ccc4[nH+]cc(n4c3)C(=O)N5CCOCC5)nc(o2)N
Canonical_SMILES	Nc1oc2c(n1)cc(cc2)c1ccc2n(c1)c(c[nH]2)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)/p+1/fC19H18N5O3/h21H,20H2/q+1
InChI_3D	1S/C19H18N5O3/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/h1-4,9-11,21H,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:45nCCCCCCCCCCCCCCCCCCCN+NNNNOOOHHHHHHHHHHHHHHHHHH/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;s20;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;-4.1511,-1.0036,0;;1.736,-.0012,0;1.736,1.0058,0;-3.5591,-.1888,0;-2.6013,-1.5071,0;3.2858,.5023,0;-1.7332,-2.015,0;-.8653,-1.5071,0;-1.7333,-.0034,0;-.8653,-.5013,0;-3.8681,.7623,0;-5.5133,.2251,0;-5.1525,1.9222,0;-6.4965,.4341,0;-6.1358,2.1312,0;-3.559,-1.8182,0;2.6938,-.3125,0;-2.6013,-.5,0;-4.8463,.9702,0;4.2858,.5024,0;-3.199,1.5054,0;2.6938,1.3169,0;-6.8127,1.3882,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;-4.6511,-1.0036,0;-1.7332,-2.515,0;-.4315,-1.7558,0;-1.7331,.4966,0;-5.0887,-.039,0;-5.7001,-.2387,0;-5.1346,2.4219,0;-4.6573,1.9908,0;-6.513,-.0656,0;-6.9914,.3626,0;-6.5587,2.3978,0;-5.9476,2.5944,0;4.5358,.9354,0;4.5358,.0694,0;-3.7135,-2.2937,0;
Duplicates	DB14935_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14935_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14935_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14935_p7.sdf