CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198381_s0_p0_t1 (2541304)

Formula C₉H₁₁N₇

MW 217.23

InChIKey OJFJEGGVNNVTMN-LMJMLDNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.11

logP 3.3153

PSA 131.46

MR 62.4189

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.82082

PM7_Total_Energy_ev -2554.78765

PM7_Electronic_Energy_ev -15633.73672

PM7_Dipole_Debye 2.61084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.231

PM7_LUMO_Energy_ev -0.084

PM7_COSMO_Area_square_ang 241.92

PM7_COSMO_Volue_cubic_ang 247.29

PM7_Electron_Affinity_ev 0.084

PM7_Ionization_Energy_ev 8.231

PM7_Energy_Gap_ev 8.147

PM7_Global_Hardness_ev 4.0735

PM7_Global_Softness_ev 0.24548913710568307

PM7_Chemical_Potential_ev -4.1575

PM7_Electronigativity_ev 4.1575

PM7_Back_Donation_Energy_ev -1.018375

PM7_Electrophilicity_ev 2.1216160856757087

OPENEYE_Name 4-[(~{E})-(2-aminophenyl)azo]-1~{H}-pyrazole-3,5-diamine

SMILES c1ccc(c(c1)N=Nc2c(n[nH]c2N)N)N

Canonical_SMILES Nc1ccccc1/N=N/c1c(N)n[nH]c1N

InChI 1/C9H11N7/c10-5-3-1-2-4-6(5)13-14-7-8(11)15-16-9(7)12/h1-4H,10H2,(H5,11,12,15,16)/f/h15H,11-12H2

InChI_3D 1S/C9H11N7/c10-5-3-1-2-4-6(5)13-14-7-8(11)15-16-9(7)12/h1-4H,10H2,(H5,11,12,15,16)/b14-13+

AuxInfo 1/1/N:2,1,4,3,7,5,6,8,9,14,15,16,11,12,10,13/E:(8,9)(11,12)(15,16)/F:2,1,4,3,7,5,6,9,8,14,16,15,11,12,13,10/rA:27nCCCCCCCCCNNNNNNNHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;d8;s5;s6w11;s9s10;s7;s8;s9;s1;s2;s3;s4;s13;s14;s14;s15;s15;s16;s16;/rC:-.9506,-4.2565,0;-1.9456,-4.1565,0;-.3618,-3.4482,0;-2.356,-3.2389,0;-.7722,-2.5306,0;;-1.7713,-2.4212,0;-.3065,.9518,0;1.0015,0,0;.5008,1.5426,0;-.1833,-1.7223,0;-.5888,-.8082,0;1.3133,.9518,0;-2.1796,-1.5084,0;-1.2577,1.2604,0;1.5883,-.8097,0;-.7465,-4.7129,0;-2.2383,-4.5619,0;.1355,-3.5004,0;-2.8535,-3.1889,0;1.789,1.1056,0;-2.6769,-1.4569,0;-1.8863,-1.1034,0;-1.6291,.9257,0;-1.3618,1.7495,0;2.0856,-.7581,0;1.3844,-1.2663,0;

Duplicates CHEMBL5198381_s0_p0_t1;CHEMBL5198381_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198381_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198381_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198381_s0_p0_t1.sdf

Formula	C₉H₁₁N₇
MW	217.23
InChIKey	OJFJEGGVNNVTMN-LMJMLDNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.11
logP	3.3153
PSA	131.46
MR	62.4189
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.82082
PM7_Total_Energy_ev	-2554.78765
PM7_Electronic_Energy_ev	-15633.73672
PM7_Dipole_Debye	2.61084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.231
PM7_LUMO_Energy_ev	-0.084
PM7_COSMO_Area_square_ang	241.92
PM7_COSMO_Volue_cubic_ang	247.29
PM7_Electron_Affinity_ev	0.084
PM7_Ionization_Energy_ev	8.231
PM7_Energy_Gap_ev	8.147
PM7_Global_Hardness_ev	4.0735
PM7_Global_Softness_ev	0.24548913710568307
PM7_Chemical_Potential_ev	-4.1575
PM7_Electronigativity_ev	4.1575
PM7_Back_Donation_Energy_ev	-1.018375
PM7_Electrophilicity_ev	2.1216160856757087
OPENEYE_Name	4-[(~{E})-(2-aminophenyl)azo]-1~{H}-pyrazole-3,5-diamine
SMILES	c1ccc(c(c1)N=Nc2c(n[nH]c2N)N)N
Canonical_SMILES	Nc1ccccc1/N=N/c1c(N)n[nH]c1N
InChI	1/C9H11N7/c10-5-3-1-2-4-6(5)13-14-7-8(11)15-16-9(7)12/h1-4H,10H2,(H5,11,12,15,16)/f/h15H,11-12H2
InChI_3D	1S/C9H11N7/c10-5-3-1-2-4-6(5)13-14-7-8(11)15-16-9(7)12/h1-4H,10H2,(H5,11,12,15,16)/b14-13+
AuxInfo	1/1/N:2,1,4,3,7,5,6,8,9,14,15,16,11,12,10,13/E:(8,9)(11,12)(15,16)/F:2,1,4,3,7,5,6,9,8,14,16,15,11,12,13,10/rA:27nCCCCCCCCCNNNNNNNHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;d8;s5;s6w11;s9s10;s7;s8;s9;s1;s2;s3;s4;s13;s14;s14;s15;s15;s16;s16;/rC:-.9506,-4.2565,0;-1.9456,-4.1565,0;-.3618,-3.4482,0;-2.356,-3.2389,0;-.7722,-2.5306,0;;-1.7713,-2.4212,0;-.3065,.9518,0;1.0015,0,0;.5008,1.5426,0;-.1833,-1.7223,0;-.5888,-.8082,0;1.3133,.9518,0;-2.1796,-1.5084,0;-1.2577,1.2604,0;1.5883,-.8097,0;-.7465,-4.7129,0;-2.2383,-4.5619,0;.1355,-3.5004,0;-2.8535,-3.1889,0;1.789,1.1056,0;-2.6769,-1.4569,0;-1.8863,-1.1034,0;-1.6291,.9257,0;-1.3618,1.7495,0;2.0856,-.7581,0;1.3844,-1.2663,0;
Duplicates	CHEMBL5198381_s0_p0_t1;CHEMBL5198381_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198381_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198381_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198381_s0_p0_t1.sdf