CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187089_t1 (2528977)

Formula C₁₃H₁₁N₃O

MW 225.25

InChIKey GZFRDIDPQNDHFQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 0.8357

PSA 64.7

MR 67.2484

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.48095

PM7_Total_Energy_ev -2596.2059

PM7_Electronic_Energy_ev -16456.31031

PM7_Dipole_Debye 5.51133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.969

PM7_LUMO_Energy_ev -0.606

PM7_COSMO_Area_square_ang 244.35

PM7_COSMO_Volue_cubic_ang 266.61

PM7_Electron_Affinity_ev 0.606

PM7_Ionization_Energy_ev 7.969

PM7_Energy_Gap_ev 7.363

PM7_Global_Hardness_ev 3.6815

PM7_Global_Softness_ev 0.2716284123319299

PM7_Chemical_Potential_ev -4.2875

PM7_Electronigativity_ev 4.2875

PM7_Back_Donation_Energy_ev -0.920375

PM7_Electrophilicity_ev 2.4966258658155644

OPENEYE_Name 3-[(~{E})-(5-methylene-1~{H}-pyrazol-4-ylidene)methyl]-1~{H}-indol-2-ol

SMILES c1ccc2c(c1)c(c([nH]2)O)C=c3cn[nH]c3=C

Canonical_SMILES Oc1[nH]c2c(c1/C=c1/cn[nH]c1=C)cccc2

InChI 1/C13H11N3O/c1-8-9(7-14-16-8)6-11-10-4-2-3-5-12(10)15-13(11)17/h2-7,15-17H,1H2

InChI_3D 1S/C13H11N3O/c1-8-9(7-14-16-8)6-11-10-4-2-3-5-12(10)15-13(11)17/h2-7,15-17H,1H2/b9-6-

AuxInfo 1/0/N:13,1,2,3,4,12,5,9,7,6,10,8,11,14,16,15,17/rA:28nCCCCCCCCCCCCCNNNOHHHHHHHHHHH/rB:d1;s1;s2;;d3;s5;d4s6;s7;s6;d10;w7s10;d9;d5;s9s14;s8s11;s11;s1;s2;s3;s4;s5;s12;s13;s13;s15;s16;s17;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;4.7249,-.8035,0;1.736,-.0012,0;3.9809,-1.4715,0;1.736,1.0058,0;4.3894,-2.3859,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;3.8895,-3.252,0;5.5936,-1.2996,0;5.3856,-2.2824,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.6718,-.3063,0;2.6682,-1.6351,0;3.3895,-3.252,0;4.1395,-3.685,0;5.7201,-2.654,0;2.8483,1.7924,0;4.5358,.9354,0;

Duplicates CHEMBL5187089_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187089_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187089_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187089_t1.sdf

Formula	C₁₃H₁₁N₃O
MW	225.25
InChIKey	GZFRDIDPQNDHFQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	0.8357
PSA	64.7
MR	67.2484
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.48095
PM7_Total_Energy_ev	-2596.2059
PM7_Electronic_Energy_ev	-16456.31031
PM7_Dipole_Debye	5.51133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.969
PM7_LUMO_Energy_ev	-0.606
PM7_COSMO_Area_square_ang	244.35
PM7_COSMO_Volue_cubic_ang	266.61
PM7_Electron_Affinity_ev	0.606
PM7_Ionization_Energy_ev	7.969
PM7_Energy_Gap_ev	7.363
PM7_Global_Hardness_ev	3.6815
PM7_Global_Softness_ev	0.2716284123319299
PM7_Chemical_Potential_ev	-4.2875
PM7_Electronigativity_ev	4.2875
PM7_Back_Donation_Energy_ev	-0.920375
PM7_Electrophilicity_ev	2.4966258658155644
OPENEYE_Name	3-[(~{E})-(5-methylene-1~{H}-pyrazol-4-ylidene)methyl]-1~{H}-indol-2-ol
SMILES	c1ccc2c(c1)c(c([nH]2)O)C=c3cn[nH]c3=C
Canonical_SMILES	Oc1[nH]c2c(c1/C=c1/cn[nH]c1=C)cccc2
InChI	1/C13H11N3O/c1-8-9(7-14-16-8)6-11-10-4-2-3-5-12(10)15-13(11)17/h2-7,15-17H,1H2
InChI_3D	1S/C13H11N3O/c1-8-9(7-14-16-8)6-11-10-4-2-3-5-12(10)15-13(11)17/h2-7,15-17H,1H2/b9-6-
AuxInfo	1/0/N:13,1,2,3,4,12,5,9,7,6,10,8,11,14,16,15,17/rA:28nCCCCCCCCCCCCCNNNOHHHHHHHHHHH/rB:d1;s1;s2;;d3;s5;d4s6;s7;s6;d10;w7s10;d9;d5;s9s14;s8s11;s11;s1;s2;s3;s4;s5;s12;s13;s13;s15;s16;s17;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;4.7249,-.8035,0;1.736,-.0012,0;3.9809,-1.4715,0;1.736,1.0058,0;4.3894,-2.3859,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;3.8895,-3.252,0;5.5936,-1.2996,0;5.3856,-2.2824,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.6718,-.3063,0;2.6682,-1.6351,0;3.3895,-3.252,0;4.1395,-3.685,0;5.7201,-2.654,0;2.8483,1.7924,0;4.5358,.9354,0;
Duplicates	CHEMBL5187089_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187089_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187089_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187089_t1.sdf