CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102012_t0 (2166)

Formula C₁₆H₁₇N₇

MW 307.36

InChIKey IKRMUKXFELRXGB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 2.9238

PSA 83.45

MR 90.5561

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 185.32605

PM7_Total_Energy_ev -3493.79031

PM7_Electronic_Energy_ev -26828.20062

PM7_Dipole_Debye 8.71169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.226

PM7_LUMO_Energy_ev -0.61

PM7_COSMO_Area_square_ang 331.19

PM7_COSMO_Volue_cubic_ang 358.05

PM7_Electron_Affinity_ev 0.61

PM7_Ionization_Energy_ev 8.226

PM7_Energy_Gap_ev 7.616

PM7_Global_Hardness_ev 3.808

PM7_Global_Softness_ev 0.26260504201680673

PM7_Chemical_Potential_ev -4.418

PM7_Electronigativity_ev 4.418

PM7_Back_Donation_Energy_ev -0.952

PM7_Electrophilicity_ev 2.562857668067227

OPENEYE_Name 1-[4-(3,5-dimethylpyrazol-1-yl)-2~{H}-pyridazino[4,5-b]indol-1-yl]-2-methyl-hydrazine

SMILES c1ccc2c(c1)c-3c([nH]nc(c3n2)n4c(cc(n4)C)C)NNC

Canonical_SMILES CNNc1[nH]nc(c2c1c1ccccc1n2)n1nc(cc1C)C

InChI 1/C16H17N7/c1-9-8-10(2)23(22-9)16-14-13(15(19-17-3)20-21-16)11-6-4-5-7-12(11)18-14/h4-8,17,19-20H,1-3H3

InChI_3D 1S/C16H17N7/c1-9-8-10(2)23(22-9)16-14-13(15(19-17-3)20-21-16)11-6-4-5-7-12(11)18-14/h4-8,17,19-20H,1-3H3

AuxInfo 1/0/N:14,15,16,1,2,3,4,5,8,9,6,7,10,12,11,13,23,18,22,21,19,17,20/rA:40nCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5;s6;d10;s10;s12;s8;s9;;d8;s7d12;d13;s9s13s17;s11s19;s11;s16s22;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s21;s22;s23;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-4.5577,3.3429,0;-1.9803,-.4068,0;-1.6599,.5538,0;-5.5102,3.0386,0;-3.9751,2.5283,0;-2.9803,-.4033,0;-3.6518,-1.1492,0;-3.2868,.5554,0;-4.2648,.7681,0;-6.3145,3.6328,0;-2.9751,2.522,0;-4.7656,-3.3451,0;-5.5212,2.0383,0;-2.4768,1.1478,0;-4.9434,.0258,0;-4.568,1.721,0;-4.6369,-.9329,0;-3.1165,-2.8153,0;-3.7881,-3.5563,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-4.4002,3.8175,0;-6.0174,4.035,0;-6.6116,3.2307,0;-6.7166,3.9299,0;-2.9783,2.022,0;-2.972,3.022,0;-2.4752,2.5188,0;-4.8711,-3.8338,0;-4.66,-2.8564,0;-5.2543,-3.2395,0;-4.9736,-1.3026,0;-2.6278,-2.9209,0;-3.6352,-4.0323,0;

Duplicates CHEMBL102012_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102012_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102012_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102012_t0.sdf

Formula	C₁₆H₁₇N₇
MW	307.36
InChIKey	IKRMUKXFELRXGB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	2.9238
PSA	83.45
MR	90.5561
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	185.32605
PM7_Total_Energy_ev	-3493.79031
PM7_Electronic_Energy_ev	-26828.20062
PM7_Dipole_Debye	8.71169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.226
PM7_LUMO_Energy_ev	-0.61
PM7_COSMO_Area_square_ang	331.19
PM7_COSMO_Volue_cubic_ang	358.05
PM7_Electron_Affinity_ev	0.61
PM7_Ionization_Energy_ev	8.226
PM7_Energy_Gap_ev	7.616
PM7_Global_Hardness_ev	3.808
PM7_Global_Softness_ev	0.26260504201680673
PM7_Chemical_Potential_ev	-4.418
PM7_Electronigativity_ev	4.418
PM7_Back_Donation_Energy_ev	-0.952
PM7_Electrophilicity_ev	2.562857668067227
OPENEYE_Name	1-[4-(3,5-dimethylpyrazol-1-yl)-2~{H}-pyridazino[4,5-b]indol-1-yl]-2-methyl-hydrazine
SMILES	c1ccc2c(c1)c-3c([nH]nc(c3n2)n4c(cc(n4)C)C)NNC
Canonical_SMILES	CNNc1[nH]nc(c2c1c1ccccc1n2)n1nc(cc1C)C
InChI	1/C16H17N7/c1-9-8-10(2)23(22-9)16-14-13(15(19-17-3)20-21-16)11-6-4-5-7-12(11)18-14/h4-8,17,19-20H,1-3H3
InChI_3D	1S/C16H17N7/c1-9-8-10(2)23(22-9)16-14-13(15(19-17-3)20-21-16)11-6-4-5-7-12(11)18-14/h4-8,17,19-20H,1-3H3
AuxInfo	1/0/N:14,15,16,1,2,3,4,5,8,9,6,7,10,12,11,13,23,18,22,21,19,17,20/rA:40nCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5;s6;d10;s10;s12;s8;s9;;d8;s7d12;d13;s9s13s17;s11s19;s11;s16s22;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s21;s22;s23;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-4.5577,3.3429,0;-1.9803,-.4068,0;-1.6599,.5538,0;-5.5102,3.0386,0;-3.9751,2.5283,0;-2.9803,-.4033,0;-3.6518,-1.1492,0;-3.2868,.5554,0;-4.2648,.7681,0;-6.3145,3.6328,0;-2.9751,2.522,0;-4.7656,-3.3451,0;-5.5212,2.0383,0;-2.4768,1.1478,0;-4.9434,.0258,0;-4.568,1.721,0;-4.6369,-.9329,0;-3.1165,-2.8153,0;-3.7881,-3.5563,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-4.4002,3.8175,0;-6.0174,4.035,0;-6.6116,3.2307,0;-6.7166,3.9299,0;-2.9783,2.022,0;-2.972,3.022,0;-2.4752,2.5188,0;-4.8711,-3.8338,0;-4.66,-2.8564,0;-5.2543,-3.2395,0;-4.9736,-1.3026,0;-2.6278,-2.9209,0;-3.6352,-4.0323,0;
Duplicates	CHEMBL102012_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102012_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102012_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102012_t0.sdf