CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08646_p7 (8268)

Formula C₁₇H₁₉N₄O₂

MW 311.36

InChIKey PSUOZWHAKZSNOB-CBLUZXIXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 5

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 1.8104

PSA 104.79

MR 92.3922

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 184.34616

PM7_Total_Energy_ev -3670.91516

PM7_Electronic_Energy_ev -26892.76277

PM7_Dipole_Debye 19.88643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.155

PM7_LUMO_Energy_ev -4.033

PM7_COSMO_Area_square_ang 336.48

PM7_COSMO_Volue_cubic_ang 373.83

PM7_Electron_Affinity_ev 4.033

PM7_Ionization_Energy_ev 10.155

PM7_Energy_Gap_ev 6.122

PM7_Global_Hardness_ev 3.061

PM7_Global_Softness_ev 0.3266906239790918

PM7_Chemical_Potential_ev -7.094

PM7_Electronigativity_ev 7.094

PM7_Back_Donation_Energy_ev -0.76525

PM7_Electrophilicity_ev 8.220326037242732

OPENEYE_Name [(1~{S})-1-formyl-2-[7-hydroxy-6-(2-phenylhydrazino)-1~{H}-indol-3-yl]ethyl]ammonium

SMILES c1ccc(cc1)NNc2ccc3c(c[nH]c3c2O)CC(C=O)[NH3+]

Canonical_SMILES O=C[C@H](Cc1c[nH]c2c1ccc(c2O)NNc1ccccc1)[NH3+]

InChI 1/C17H18N4O2/c18-12(10-22)8-11-9-19-16-14(11)6-7-15(17(16)23)21-20-13-4-2-1-3-5-13/h1-7,9-10,12,19-21,23H,8,18H2/p+1/fC17H19N4O2/h18H/q+1

InChI_3D 1S/C17H18N4O2/c18-12(10-22)8-11-9-19-16-14(11)6-7-15(17(16)23)21-20-13-4-2-1-3-5-13/h1-7,9-10,12,19-21,23H,8,18H2/p+1/t12-/m0/s1

AuxInfo 1/1/N:1,2,3,5,6,4,7,16,8,15,10,17,12,9,13,11,14,19,18,20,21,22,23/E:(2,3)(4,5)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCNN+NNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d8s9;d9;d5s6;s7;s11d13;;s10;s15s16;s8s11;s17;s12;s13s20;d15;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s17;s18;s19;s19;s20;s21;s23;s19;/rC:-4.3436,2.4982,0;-3.4805,3.0033,0;-4.3435,1.4981,0;.868,-.4978,0;-2.6084,2.5032,0;-3.4715,.9981,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;-2.5995,1.4981,0;0,1.0058,0;.868,1.5138,0;4.2628,-1.9057,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;-1.732,1.0007,0;-.8675,1.5032,0;4.4708,-.9275,0;.868,2.5138,0;-4.7773,2.7469,0;-3.4827,3.5033,0;-4.7761,1.2475,0;.8677,-.9978,0;-2.1769,2.7558,0;-3.4715,.4981,0;-.4327,-.2506,0;3.7858,.5023,0;4.6344,-2.2403,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.1452,-3.3202,0;4.0962,-3.0112,0;-1.7306,.5007,0;-.869,2.0032,0;.435,2.7638,0;3.7752,-3.6413,0;

Duplicates DB08646_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08646_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08646_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08646_p7.sdf

Formula	C₁₇H₁₉N₄O₂
MW	311.36
InChIKey	PSUOZWHAKZSNOB-CBLUZXIXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	5
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	1.8104
PSA	104.79
MR	92.3922
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	184.34616
PM7_Total_Energy_ev	-3670.91516
PM7_Electronic_Energy_ev	-26892.76277
PM7_Dipole_Debye	19.88643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.155
PM7_LUMO_Energy_ev	-4.033
PM7_COSMO_Area_square_ang	336.48
PM7_COSMO_Volue_cubic_ang	373.83
PM7_Electron_Affinity_ev	4.033
PM7_Ionization_Energy_ev	10.155
PM7_Energy_Gap_ev	6.122
PM7_Global_Hardness_ev	3.061
PM7_Global_Softness_ev	0.3266906239790918
PM7_Chemical_Potential_ev	-7.094
PM7_Electronigativity_ev	7.094
PM7_Back_Donation_Energy_ev	-0.76525
PM7_Electrophilicity_ev	8.220326037242732
OPENEYE_Name	[(1~{S})-1-formyl-2-[7-hydroxy-6-(2-phenylhydrazino)-1~{H}-indol-3-yl]ethyl]ammonium
SMILES	c1ccc(cc1)NNc2ccc3c(c[nH]c3c2O)CC(C=O)[NH3+]
Canonical_SMILES	O=C[C@H](Cc1c[nH]c2c1ccc(c2O)NNc1ccccc1)[NH3+]
InChI	1/C17H18N4O2/c18-12(10-22)8-11-9-19-16-14(11)6-7-15(17(16)23)21-20-13-4-2-1-3-5-13/h1-7,9-10,12,19-21,23H,8,18H2/p+1/fC17H19N4O2/h18H/q+1
InChI_3D	1S/C17H18N4O2/c18-12(10-22)8-11-9-19-16-14(11)6-7-15(17(16)23)21-20-13-4-2-1-3-5-13/h1-7,9-10,12,19-21,23H,8,18H2/p+1/t12-/m0/s1
AuxInfo	1/1/N:1,2,3,5,6,4,7,16,8,15,10,17,12,9,13,11,14,19,18,20,21,22,23/E:(2,3)(4,5)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCNN+NNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d8s9;d9;d5s6;s7;s11d13;;s10;s15s16;s8s11;s17;s12;s13s20;d15;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s17;s18;s19;s19;s20;s21;s23;s19;/rC:-4.3436,2.4982,0;-3.4805,3.0033,0;-4.3435,1.4981,0;.868,-.4978,0;-2.6084,2.5032,0;-3.4715,.9981,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;-2.5995,1.4981,0;0,1.0058,0;.868,1.5138,0;4.2628,-1.9057,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;-1.732,1.0007,0;-.8675,1.5032,0;4.4708,-.9275,0;.868,2.5138,0;-4.7773,2.7469,0;-3.4827,3.5033,0;-4.7761,1.2475,0;.8677,-.9978,0;-2.1769,2.7558,0;-3.4715,.4981,0;-.4327,-.2506,0;3.7858,.5023,0;4.6344,-2.2403,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.1452,-3.3202,0;4.0962,-3.0112,0;-1.7306,.5007,0;-.869,2.0032,0;.435,2.7638,0;3.7752,-3.6413,0;
Duplicates	DB08646_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08646_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08646_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08646_p7.sdf