CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02287 (2551)

Formula C₁₄H₁₃N₄O

MW 253.28

InChIKey URJKRCBBKTXOHS-BWOCAKSUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 3.2338

PSA 100.95

MR 75.7795

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 185.59645

PM7_Total_Energy_ev -2928.17055

PM7_Electronic_Energy_ev -19230.36584

PM7_Dipole_Debye 16.26777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.736

PM7_LUMO_Energy_ev -4.555

PM7_COSMO_Area_square_ang 274.82

PM7_COSMO_Volue_cubic_ang 291.2

PM7_Electron_Affinity_ev 4.555

PM7_Ionization_Energy_ev 11.736

PM7_Energy_Gap_ev 7.181

PM7_Global_Hardness_ev 3.5905

PM7_Global_Softness_ev 0.27851274195794457

PM7_Chemical_Potential_ev -8.1455

PM7_Electronigativity_ev 8.1455

PM7_Back_Donation_Energy_ev -0.897625

PM7_Electrophilicity_ev 9.239544666480992

OPENEYE_Name [amino-[2-(2-hydroxyphenyl)-3~{H}-benzimidazol-5-yl]methylene]ammonium

SMILES c1ccc(c(c1)c2nc3ccc(cc3[nH]2)C(=[NH2+])N)O

Canonical_SMILES Oc1ccccc1c1nc2c([nH]1)cc(cc2)C(=[NH2])N

InChI 1/C14H12N4O/c15-13(16)8-5-6-10-11(7-8)18-14(17-10)9-3-1-2-4-12(9)19/h1-7,19H,(H3,15,16)(H,17,18)/p+1/fC14H13N4O/h18H,15-16H2/q+1

InChI_3D 1S/C14H13N4O/c15-13(16)8-5-6-10-11(7-8)18-14(17-10)9-3-1-2-4-12(9)19/h1-7,19H,15-16H2,(H,17,18)

AuxInfo 1/1/N:1,2,3,6,4,5,7,9,8,10,11,12,14,13,17,18,15,16,19/E:(15,16)/F:m/E:m/rA:32nCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s4d7;s5;s7d10;d6s8;s8;s9;s10d13;s11s13;s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s18;s18;s19;/rC:5.7858,1.3744,0;6.2909,.5113,0;4.7858,1.3743,0;;.868,-.4979,0;5.791,-.3607,0;.868,1.5137,0;4.2858,.5023,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;4.7859,-.3697,0;3.2858,.5022,0;-.8675,1.5033,0;2.6938,-.3126,0;2.6938,1.3168,0;-1.732,1.0008,0;-.8704,2.5033,0;4.2885,-1.2372,0;6.0345,1.8082,0;6.7909,.5136,0;4.5351,1.8069,0;-.4327,-.2506,0;.8677,-.9979,0;6.0435,-.7922,0;.868,2.0137,0;2.8483,1.7923,0;-1.7306,.5008,0;-2.1658,1.2495,0;-1.3041,2.752,0;-.4381,2.7545,0;4.5398,-1.6695,0;

Duplicates DB02287;DB03643_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02287.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02287.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02287.sdf

Formula	C₁₄H₁₃N₄O
MW	253.28
InChIKey	URJKRCBBKTXOHS-BWOCAKSUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	3.2338
PSA	100.95
MR	75.7795
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	185.59645
PM7_Total_Energy_ev	-2928.17055
PM7_Electronic_Energy_ev	-19230.36584
PM7_Dipole_Debye	16.26777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.736
PM7_LUMO_Energy_ev	-4.555
PM7_COSMO_Area_square_ang	274.82
PM7_COSMO_Volue_cubic_ang	291.2
PM7_Electron_Affinity_ev	4.555
PM7_Ionization_Energy_ev	11.736
PM7_Energy_Gap_ev	7.181
PM7_Global_Hardness_ev	3.5905
PM7_Global_Softness_ev	0.27851274195794457
PM7_Chemical_Potential_ev	-8.1455
PM7_Electronigativity_ev	8.1455
PM7_Back_Donation_Energy_ev	-0.897625
PM7_Electrophilicity_ev	9.239544666480992
OPENEYE_Name	[amino-[2-(2-hydroxyphenyl)-3~{H}-benzimidazol-5-yl]methylene]ammonium
SMILES	c1ccc(c(c1)c2nc3ccc(cc3[nH]2)C(=[NH2+])N)O
Canonical_SMILES	Oc1ccccc1c1nc2c([nH]1)cc(cc2)C(=[NH2])N
InChI	1/C14H12N4O/c15-13(16)8-5-6-10-11(7-8)18-14(17-10)9-3-1-2-4-12(9)19/h1-7,19H,(H3,15,16)(H,17,18)/p+1/fC14H13N4O/h18H,15-16H2/q+1
InChI_3D	1S/C14H13N4O/c15-13(16)8-5-6-10-11(7-8)18-14(17-10)9-3-1-2-4-12(9)19/h1-7,19H,15-16H2,(H,17,18)
AuxInfo	1/1/N:1,2,3,6,4,5,7,9,8,10,11,12,14,13,17,18,15,16,19/E:(15,16)/F:m/E:m/rA:32nCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s4d7;s5;s7d10;d6s8;s8;s9;s10d13;s11s13;s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s18;s18;s19;/rC:5.7858,1.3744,0;6.2909,.5113,0;4.7858,1.3743,0;;.868,-.4979,0;5.791,-.3607,0;.868,1.5137,0;4.2858,.5023,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;4.7859,-.3697,0;3.2858,.5022,0;-.8675,1.5033,0;2.6938,-.3126,0;2.6938,1.3168,0;-1.732,1.0008,0;-.8704,2.5033,0;4.2885,-1.2372,0;6.0345,1.8082,0;6.7909,.5136,0;4.5351,1.8069,0;-.4327,-.2506,0;.8677,-.9979,0;6.0435,-.7922,0;.868,2.0137,0;2.8483,1.7923,0;-1.7306,.5008,0;-2.1658,1.2495,0;-1.3041,2.752,0;-.4381,2.7545,0;4.5398,-1.6695,0;
Duplicates	DB02287;DB03643_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02287.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02287.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02287.sdf