CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08646_p0 (8267)

Formula C₁₇H₁₈N₄O₂

MW 310.35

InChIKey PSUOZWHAKZSNOB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 5

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 3.2275

PSA 103.17

MR 91.1345

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.24563

PM7_Total_Energy_ev -3663.97637

PM7_Electronic_Energy_ev -26478.55488

PM7_Dipole_Debye 4.01375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.916

PM7_LUMO_Energy_ev -0.342

PM7_COSMO_Area_square_ang 335.12

PM7_COSMO_Volue_cubic_ang 372.3

PM7_Electron_Affinity_ev 0.342

PM7_Ionization_Energy_ev 7.916

PM7_Energy_Gap_ev 7.574

PM7_Global_Hardness_ev 3.787

PM7_Global_Softness_ev 0.2640612622128334

PM7_Chemical_Potential_ev -4.129

PM7_Electronigativity_ev 4.129

PM7_Back_Donation_Energy_ev -0.94675

PM7_Electrophilicity_ev 2.2509428307367307

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

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

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

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

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/t12-/m0/s1

AuxInfo 1/0/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)/rA:41cCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/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;/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;2.3607,-2.5236,0;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;1.6176,-1.8544,0;.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;2.2567,-3.0127,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8483,1.7924,0;4.1098,-3.2697,0;3.2861,-3.5373,0;-1.7306,.5007,0;-.869,2.0032,0;.435,2.7638,0;

Duplicates DB08646_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08646_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08646_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08646_p0.sdf

Formula	C₁₇H₁₈N₄O₂
MW	310.35
InChIKey	PSUOZWHAKZSNOB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	5
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	3.2275
PSA	103.17
MR	91.1345
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.24563
PM7_Total_Energy_ev	-3663.97637
PM7_Electronic_Energy_ev	-26478.55488
PM7_Dipole_Debye	4.01375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.916
PM7_LUMO_Energy_ev	-0.342
PM7_COSMO_Area_square_ang	335.12
PM7_COSMO_Volue_cubic_ang	372.3
PM7_Electron_Affinity_ev	0.342
PM7_Ionization_Energy_ev	7.916
PM7_Energy_Gap_ev	7.574
PM7_Global_Hardness_ev	3.787
PM7_Global_Softness_ev	0.2640612622128334
PM7_Chemical_Potential_ev	-4.129
PM7_Electronigativity_ev	4.129
PM7_Back_Donation_Energy_ev	-0.94675
PM7_Electrophilicity_ev	2.2509428307367307
OPENEYE_Name	(2~{S})-2-amino-3-[7-hydroxy-6-(2-phenylhydrazino)-1~{H}-indol-3-yl]propanal
SMILES	c1ccc(cc1)NNc2ccc3c(c[nH]c3c2O)CC(C=O)N
Canonical_SMILES	O=C[C@H](Cc1c[nH]c2c1ccc(c2O)NNc1ccccc1)N
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
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/t12-/m0/s1
AuxInfo	1/0/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)/rA:41cCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/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;/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;2.3607,-2.5236,0;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;1.6176,-1.8544,0;.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;2.2567,-3.0127,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8483,1.7924,0;4.1098,-3.2697,0;3.2861,-3.5373,0;-1.7306,.5007,0;-.869,2.0032,0;.435,2.7638,0;
Duplicates	DB08646_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08646_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08646_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08646_p0.sdf