CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07676_t1 (7157)

Formula C₂₀H₁₉N₃O₄

MW 365.39

InChIKey TWOSIFOFWWXXIG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 1.9075

PSA 110.43

MR 106.517

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.61276

PM7_Total_Energy_ev -4449.24261

PM7_Electronic_Energy_ev -36218.86733

PM7_Dipole_Debye 6.87446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.588

PM7_LUMO_Energy_ev -1.053

PM7_COSMO_Area_square_ang 354.69

PM7_COSMO_Volue_cubic_ang 430.36

PM7_Electron_Affinity_ev 1.053

PM7_Ionization_Energy_ev 8.588

PM7_Energy_Gap_ev 7.535

PM7_Global_Hardness_ev 3.7675

PM7_Global_Softness_ev 0.26542800265428

PM7_Chemical_Potential_ev -4.8205

PM7_Electronigativity_ev 4.8205

PM7_Back_Donation_Energy_ev -0.941875

PM7_Electrophilicity_ev 3.0839044790975447

OPENEYE_Name (2~{S})-4-[(~{Z})-[2-(2-hydroxy-1~{H}-indol-3-yl)indol-3-ylidene]amino]oxybutane-1,2-diol

SMILES c1ccc2c(c1)C(=NOCCC(CO)O)C(=N2)c3c4ccccc4[nH]c3O

Canonical_SMILES OC[C@H](CCO/N=C1/c2ccccc2N=C1c1c(O)[nH]c2c1cccc2)O

InChI 1/C20H19N3O4/c24-11-12(25)9-10-27-23-18-14-6-2-4-8-16(14)21-19(18)17-13-5-1-3-7-15(13)22-20(17)26/h1-8,12,22,24-26H,9-11H2

InChI_3D 1S/C20H19N3O4/c24-11-12(25)9-10-27-23-18-14-6-2-4-8-16(14)21-19(18)17-13-5-1-3-7-15(13)22-20(17)26/h1-8,12,22,24-26H,9-11H2/b23-18-/t12-/m0/s1

AuxInfo 1/0/N:9,1,10,2,11,3,12,4,17,18,19,20,14,5,15,6,13,7,8,16,22,21,23,25,26,24,27/rA:46cCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;;d9;s9;s10;s8;d11s13;d12s14;d13;;s17;;s17s19;s15s16;s6d8;w7;s16;s19;s20;s18s23;s1;s2;s3;s4;s9;s10;s11;s12;s17;s17;s18;s18;s19;s19;s20;s21;s24;s25;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;5.4152,2.9679,0;6.3718,2.6572,0;4.6736,2.2961,0;6.5868,1.6747,0;4.2858,.5024,0;4.8778,1.3171,0;5.8355,1.0061,0;4.8779,-.3124,0;2.9515,-3.9088,0;2.6426,-2.9578,0;3.5695,-5.811,0;3.2605,-4.8599,0;5.8355,-.001,0;2.6938,1.3169,0;3.0028,-1.2636,0;4.569,-1.2635,0;3.8785,-6.762,0;2.3094,-5.1689,0;2.3336,-2.0067,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.3105,3.4568,0;6.7423,2.9929,0;4.1981,2.4508,0;7.0623,1.5202,0;2.476,-4.0633,0;3.4271,-3.7543,0;3.1181,-2.8033,0;2.167,-3.1122,0;3.094,-5.9655,0;4.045,-5.6565,0;3.7361,-4.7054,0;6.24,-.2948,0;4.9036,-1.635,0;3.5439,-7.1336,0;1.9379,-4.8343,0;

Duplicates DB07676_t1;DB07766_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07676_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07676_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07676_t1.sdf

Formula	C₂₀H₁₉N₃O₄
MW	365.39
InChIKey	TWOSIFOFWWXXIG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	1.9075
PSA	110.43
MR	106.517
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.61276
PM7_Total_Energy_ev	-4449.24261
PM7_Electronic_Energy_ev	-36218.86733
PM7_Dipole_Debye	6.87446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.588
PM7_LUMO_Energy_ev	-1.053
PM7_COSMO_Area_square_ang	354.69
PM7_COSMO_Volue_cubic_ang	430.36
PM7_Electron_Affinity_ev	1.053
PM7_Ionization_Energy_ev	8.588
PM7_Energy_Gap_ev	7.535
PM7_Global_Hardness_ev	3.7675
PM7_Global_Softness_ev	0.26542800265428
PM7_Chemical_Potential_ev	-4.8205
PM7_Electronigativity_ev	4.8205
PM7_Back_Donation_Energy_ev	-0.941875
PM7_Electrophilicity_ev	3.0839044790975447
OPENEYE_Name	(2~{S})-4-[(~{Z})-[2-(2-hydroxy-1~{H}-indol-3-yl)indol-3-ylidene]amino]oxybutane-1,2-diol
SMILES	c1ccc2c(c1)C(=NOCCC(CO)O)C(=N2)c3c4ccccc4[nH]c3O
Canonical_SMILES	OC[C@H](CCO/N=C1/c2ccccc2N=C1c1c(O)[nH]c2c1cccc2)O
InChI	1/C20H19N3O4/c24-11-12(25)9-10-27-23-18-14-6-2-4-8-16(14)21-19(18)17-13-5-1-3-7-15(13)22-20(17)26/h1-8,12,22,24-26H,9-11H2
InChI_3D	1S/C20H19N3O4/c24-11-12(25)9-10-27-23-18-14-6-2-4-8-16(14)21-19(18)17-13-5-1-3-7-15(13)22-20(17)26/h1-8,12,22,24-26H,9-11H2/b23-18-/t12-/m0/s1
AuxInfo	1/0/N:9,1,10,2,11,3,12,4,17,18,19,20,14,5,15,6,13,7,8,16,22,21,23,25,26,24,27/rA:46cCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;;d9;s9;s10;s8;d11s13;d12s14;d13;;s17;;s17s19;s15s16;s6d8;w7;s16;s19;s20;s18s23;s1;s2;s3;s4;s9;s10;s11;s12;s17;s17;s18;s18;s19;s19;s20;s21;s24;s25;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;5.4152,2.9679,0;6.3718,2.6572,0;4.6736,2.2961,0;6.5868,1.6747,0;4.2858,.5024,0;4.8778,1.3171,0;5.8355,1.0061,0;4.8779,-.3124,0;2.9515,-3.9088,0;2.6426,-2.9578,0;3.5695,-5.811,0;3.2605,-4.8599,0;5.8355,-.001,0;2.6938,1.3169,0;3.0028,-1.2636,0;4.569,-1.2635,0;3.8785,-6.762,0;2.3094,-5.1689,0;2.3336,-2.0067,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.3105,3.4568,0;6.7423,2.9929,0;4.1981,2.4508,0;7.0623,1.5202,0;2.476,-4.0633,0;3.4271,-3.7543,0;3.1181,-2.8033,0;2.167,-3.1122,0;3.094,-5.9655,0;4.045,-5.6565,0;3.7361,-4.7054,0;6.24,-.2948,0;4.9036,-1.635,0;3.5439,-7.1336,0;1.9379,-4.8343,0;
Duplicates	DB07676_t1;DB07766_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07676_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07676_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07676_t1.sdf