CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197169_t1 (2540022)

Formula C₁₉H₁₃N₃O₃

MW 331.33

InChIKey KKVWMNQYOZGDRC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 3.218

PSA 98.24

MR 99.6374

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.72369

PM7_Total_Energy_ev -3950.74464

PM7_Electronic_Energy_ev -30029.58328

PM7_Dipole_Debye 1.64806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.797

PM7_LUMO_Energy_ev -1.664

PM7_COSMO_Area_square_ang 312.63

PM7_COSMO_Volue_cubic_ang 361.42

PM7_Electron_Affinity_ev 1.664

PM7_Ionization_Energy_ev 7.797

PM7_Energy_Gap_ev 6.133

PM7_Global_Hardness_ev 3.0665

PM7_Global_Softness_ev 0.3261046796021523

PM7_Chemical_Potential_ev -4.7305

PM7_Electronigativity_ev 4.7305

PM7_Back_Donation_Energy_ev -0.766625

PM7_Electrophilicity_ev 3.6487249714658407

OPENEYE_Name 7-hydroxy-9-(5-hydroxy-1~{H}-indol-3-yl)-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1(13),4,6,8,10-pentaen-12-one

SMILES c1cc(cc2c1[nH]cc2c3c4c5c(c(=O)cn3)CNc5ccc4O)O

Canonical_SMILES Oc1ccc2c(c1)c(c[nH]2)c1ncc(=O)c2c3c1c(O)ccc3NC2

InChI 1/C19H13N3O3/c23-9-1-2-13-10(5-9)11(6-20-13)19-18-15(24)4-3-14-17(18)12(7-21-14)16(25)8-22-19/h1-6,8,20-21,23-24H,7H2

InChI_3D 1S/C19H13N3O3/c23-9-1-2-13-10(5-9)11(6-20-13)19-18-15(24)4-3-14-17(18)12(7-21-14)16(25)8-22-19/h1-6,8,20-21,23-24H,7H2

AuxInfo 1/0/N:3,1,2,4,5,6,7,19,15,8,10,11,13,14,16,18,9,12,17,21,22,20,24,25,23/rA:38nCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:;d1;s2;;;;s5;;d6s8;s7d9;s9;s1d8;d2s9;s3d5;d4s12;s10d12;s11;s18;s17d19;s6s13;s7s14;d18;s15;s16;s1;s2;s3;s4;s5;s6;s7;s7;s19;s21;s22;s24;s25;/rC:.868,1.5138,0;6.2252,-2.0813,0;0,1.0058,0;5.7124,-1.2229,0;.868,-.4978,0;3.2858,.5023,0;5.2612,-4.5008,0;1.736,-.0012,0;4.7383,-2.9696,0;2.6938,-.3125,0;4.4435,-3.9252,0;4.2254,-2.1112,0;1.736,1.0058,0;5.7382,-2.9547,0;;4.7125,-1.2378,0;3.2345,-1.9769,0;3.5126,-4.2905,0;2.6466,-3.7904,0;2.4976,-2.8016,0;2.6938,1.3169,0;6.0614,-3.9011,0;3.4378,-5.2877,0;-.8653,-.5013,0;4.1996,-.3793,0;.868,2.0138,0;6.7252,-2.0739,0;-.4337,1.2545,0;5.9559,-.7862,0;.8677,-.9978,0;3.7858,.5023,0;4.9322,-4.8774,0;5.6013,-4.8674,0;2.2335,-4.0721,0;2.8483,1.7924,0;6.5391,-4.0485,0;-.8646,-1.0013,0;4.4431,.0574,0;

Duplicates CHEMBL5197169_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197169_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197169_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197169_t1.sdf

Formula	C₁₉H₁₃N₃O₃
MW	331.33
InChIKey	KKVWMNQYOZGDRC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	3.218
PSA	98.24
MR	99.6374
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.72369
PM7_Total_Energy_ev	-3950.74464
PM7_Electronic_Energy_ev	-30029.58328
PM7_Dipole_Debye	1.64806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.797
PM7_LUMO_Energy_ev	-1.664
PM7_COSMO_Area_square_ang	312.63
PM7_COSMO_Volue_cubic_ang	361.42
PM7_Electron_Affinity_ev	1.664
PM7_Ionization_Energy_ev	7.797
PM7_Energy_Gap_ev	6.133
PM7_Global_Hardness_ev	3.0665
PM7_Global_Softness_ev	0.3261046796021523
PM7_Chemical_Potential_ev	-4.7305
PM7_Electronigativity_ev	4.7305
PM7_Back_Donation_Energy_ev	-0.766625
PM7_Electrophilicity_ev	3.6487249714658407
OPENEYE_Name	7-hydroxy-9-(5-hydroxy-1~{H}-indol-3-yl)-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1(13),4,6,8,10-pentaen-12-one
SMILES	c1cc(cc2c1[nH]cc2c3c4c5c(c(=O)cn3)CNc5ccc4O)O
Canonical_SMILES	Oc1ccc2c(c1)c(c[nH]2)c1ncc(=O)c2c3c1c(O)ccc3NC2
InChI	1/C19H13N3O3/c23-9-1-2-13-10(5-9)11(6-20-13)19-18-15(24)4-3-14-17(18)12(7-21-14)16(25)8-22-19/h1-6,8,20-21,23-24H,7H2
InChI_3D	1S/C19H13N3O3/c23-9-1-2-13-10(5-9)11(6-20-13)19-18-15(24)4-3-14-17(18)12(7-21-14)16(25)8-22-19/h1-6,8,20-21,23-24H,7H2
AuxInfo	1/0/N:3,1,2,4,5,6,7,19,15,8,10,11,13,14,16,18,9,12,17,21,22,20,24,25,23/rA:38nCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:;d1;s2;;;;s5;;d6s8;s7d9;s9;s1d8;d2s9;s3d5;d4s12;s10d12;s11;s18;s17d19;s6s13;s7s14;d18;s15;s16;s1;s2;s3;s4;s5;s6;s7;s7;s19;s21;s22;s24;s25;/rC:.868,1.5138,0;6.2252,-2.0813,0;0,1.0058,0;5.7124,-1.2229,0;.868,-.4978,0;3.2858,.5023,0;5.2612,-4.5008,0;1.736,-.0012,0;4.7383,-2.9696,0;2.6938,-.3125,0;4.4435,-3.9252,0;4.2254,-2.1112,0;1.736,1.0058,0;5.7382,-2.9547,0;;4.7125,-1.2378,0;3.2345,-1.9769,0;3.5126,-4.2905,0;2.6466,-3.7904,0;2.4976,-2.8016,0;2.6938,1.3169,0;6.0614,-3.9011,0;3.4378,-5.2877,0;-.8653,-.5013,0;4.1996,-.3793,0;.868,2.0138,0;6.7252,-2.0739,0;-.4337,1.2545,0;5.9559,-.7862,0;.8677,-.9978,0;3.7858,.5023,0;4.9322,-4.8774,0;5.6013,-4.8674,0;2.2335,-4.0721,0;2.8483,1.7924,0;6.5391,-4.0485,0;-.8646,-1.0013,0;4.4431,.0574,0;
Duplicates	CHEMBL5197169_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197169_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197169_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197169_t1.sdf