CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02463 (2734)

Formula C₁₅H₁₄N₃O

MW 252.3

InChIKey JPGNPKIYCTXJPG-FYBKCGJNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 3.8388

PSA 88.06

MR 77.9845

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 173.53844

PM7_Total_Energy_ev -2878.56293

PM7_Electronic_Energy_ev -19047.79343

PM7_Dipole_Debye 14.7173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.295

PM7_LUMO_Energy_ev -4.334

PM7_COSMO_Area_square_ang 280.61

PM7_COSMO_Volue_cubic_ang 300.4

PM7_Electron_Affinity_ev 4.334

PM7_Ionization_Energy_ev 11.295

PM7_Energy_Gap_ev 6.961

PM7_Global_Hardness_ev 3.4805

PM7_Global_Softness_ev 0.28731504094239335

PM7_Chemical_Potential_ev -7.8145

PM7_Electronigativity_ev 7.8145

PM7_Back_Donation_Energy_ev -0.870125

PM7_Electrophilicity_ev 8.772649080591869

OPENEYE_Name [amino-[2-(2-hydroxyphenyl)-1~{H}-indol-5-yl]methylene]ammonium

SMILES c1ccc(c(c1)c2cc3cc(ccc3[nH]2)C(=[NH2+])N)O

Canonical_SMILES Oc1ccccc1c1cc2c([nH]1)ccc(c2)C(=[NH2])N

InChI 1/C15H13N3O/c16-15(17)9-5-6-12-10(7-9)8-13(18-12)11-3-1-2-4-14(11)19/h1-8,18-19H,(H3,16,17)/p+1/fC15H14N3O/h16-17H2/q+1

InChI_3D 1S/C15H14N3O/c16-15(17)9-5-6-12-10(7-9)8-13(18-12)11-3-1-2-4-14(11)19/h1-8,18-19H,16-17H2

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,11,9,10,12,14,13,15,17,18,16,19/E:(16,17)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;s7s8;d3;s4d7;s5d9;d6s10;d8s10;s11;s12s14;s15;d15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s18;s18;s19;/rC:5.7858,1.3745,0;6.2909,.5114,0;4.7858,1.3744,0;0,1.0058,0;.868,1.5138,0;5.791,-.3606,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;4.2858,.5024,0;;1.736,1.0058,0;4.7859,-.3696,0;3.2858,.5023,0;-.8653,-.5013,0;2.6938,1.3169,0;-.8639,-1.5013,0;-1.732,-.0025,0;4.2885,-1.2371,0;6.0345,1.8083,0;6.7909,.5137,0;4.5351,1.807,0;-.4337,1.2545,0;.868,2.0138,0;6.0435,-.7921,0;.8677,-.9978,0;2.8483,-.788,0;2.8483,1.7924,0;-.4305,-1.7506,0;-1.2965,-1.7519,0;-2.1647,-.2531,0;-1.7328,.4975,0;4.5398,-1.6694,0;

Duplicates DB02463

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02463.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02463.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02463.sdf

Formula	C₁₅H₁₄N₃O
MW	252.3
InChIKey	JPGNPKIYCTXJPG-FYBKCGJNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	3.8388
PSA	88.06
MR	77.9845
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	173.53844
PM7_Total_Energy_ev	-2878.56293
PM7_Electronic_Energy_ev	-19047.79343
PM7_Dipole_Debye	14.7173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.295
PM7_LUMO_Energy_ev	-4.334
PM7_COSMO_Area_square_ang	280.61
PM7_COSMO_Volue_cubic_ang	300.4
PM7_Electron_Affinity_ev	4.334
PM7_Ionization_Energy_ev	11.295
PM7_Energy_Gap_ev	6.961
PM7_Global_Hardness_ev	3.4805
PM7_Global_Softness_ev	0.28731504094239335
PM7_Chemical_Potential_ev	-7.8145
PM7_Electronigativity_ev	7.8145
PM7_Back_Donation_Energy_ev	-0.870125
PM7_Electrophilicity_ev	8.772649080591869
OPENEYE_Name	[amino-[2-(2-hydroxyphenyl)-1~{H}-indol-5-yl]methylene]ammonium
SMILES	c1ccc(c(c1)c2cc3cc(ccc3[nH]2)C(=[NH2+])N)O
Canonical_SMILES	Oc1ccccc1c1cc2c([nH]1)ccc(c2)C(=[NH2])N
InChI	1/C15H13N3O/c16-15(17)9-5-6-12-10(7-9)8-13(18-12)11-3-1-2-4-14(11)19/h1-8,18-19H,(H3,16,17)/p+1/fC15H14N3O/h16-17H2/q+1
InChI_3D	1S/C15H14N3O/c16-15(17)9-5-6-12-10(7-9)8-13(18-12)11-3-1-2-4-14(11)19/h1-8,18-19H,16-17H2
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,11,9,10,12,14,13,15,17,18,16,19/E:(16,17)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;s7s8;d3;s4d7;s5d9;d6s10;d8s10;s11;s12s14;s15;d15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s18;s18;s19;/rC:5.7858,1.3745,0;6.2909,.5114,0;4.7858,1.3744,0;0,1.0058,0;.868,1.5138,0;5.791,-.3606,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;4.2858,.5024,0;;1.736,1.0058,0;4.7859,-.3696,0;3.2858,.5023,0;-.8653,-.5013,0;2.6938,1.3169,0;-.8639,-1.5013,0;-1.732,-.0025,0;4.2885,-1.2371,0;6.0345,1.8083,0;6.7909,.5137,0;4.5351,1.807,0;-.4337,1.2545,0;.868,2.0138,0;6.0435,-.7921,0;.8677,-.9978,0;2.8483,-.788,0;2.8483,1.7924,0;-.4305,-1.7506,0;-1.2965,-1.7519,0;-2.1647,-.2531,0;-1.7328,.4975,0;4.5398,-1.6694,0;
Duplicates	DB02463
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02463.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02463.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02463.sdf