CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105649_t1 (5857)

Formula C₂₀H₁₉N₇

MW 357.42

InChIKey HHMKXEQRSLBJCH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.78

logP 3.7161

PSA 77.21

MR 105.503

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.36145

PM7_Total_Energy_ev -4013.05127

PM7_Electronic_Energy_ev -33666.74635

PM7_Dipole_Debye 2.03477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.636

PM7_LUMO_Energy_ev -1.192

PM7_COSMO_Area_square_ang 372.46

PM7_COSMO_Volue_cubic_ang 417.74

PM7_Electron_Affinity_ev 1.192

PM7_Ionization_Energy_ev 8.636

PM7_Energy_Gap_ev 7.444

PM7_Global_Hardness_ev 3.722

PM7_Global_Softness_ev 0.2686727565824825

PM7_Chemical_Potential_ev -4.914

PM7_Electronigativity_ev 4.914

PM7_Back_Donation_Energy_ev -0.9305

PM7_Electrophilicity_ev 3.2438737238044064

OPENEYE_Name 1,4-bis(3,5-dimethylpyrazol-1-yl)-5~{H}-pyridazino[4,5-b]indole

SMILES c1ccc2c(c1)c3c(nnc(c3[nH]2)n4c(cc(n4)C)C)n5c(cc(n5)C)C

Canonical_SMILES Cc1cc(n(n1)c1nnc(c2c1c1ccccc1[nH]2)n1nc(cc1C)C)C

InChI 1/C20H19N7/c1-11-9-13(3)26(24-11)19-17-15-7-5-6-8-16(15)21-18(17)20(23-22-19)27-14(4)10-12(2)25-27/h5-10,21H,1-4H3

InChI_3D 1S/C20H19N7/c1-11-9-13(3)26(24-11)19-17-15-7-5-6-8-16(15)21-18(17)20(23-22-19)27-14(4)10-12(2)25-27/h5-10,21H,1-4H3

AuxInfo 1/0/N:17,18,19,20,1,2,3,4,5,6,9,10,11,12,7,8,13,15,14,16,23,27,24,21,22,25,26/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;s5;s6;d5;d6;s7;d13;s13;d15;s9;s10;s11;s12;d9;d10;s8s15;s16;s11s14s21;s12s16s22;s14d24;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-3.3517,-3.7232,0;-4.785,4.0576,0;-1.9803,-.4068,0;-1.6599,.5538,0;-2.4,-3.4162,0;-5.7375,3.7533,0;-3.9365,-2.9102,0;-4.2025,3.243,0;-2.9803,-.4033,0;-3.6518,-1.1492,0;-3.2868,.5554,0;-4.2648,.7681,0;-1.594,-4.0081,0;-6.5419,4.3475,0;-4.9365,-2.9067,0;-3.2025,3.2367,0;-2.3919,-2.4158,0;-5.7485,2.753,0;-2.4768,1.1478,0;-4.9434,.0258,0;-3.3459,-2.1013,0;-4.7954,2.4357,0;-4.6369,-.9329,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-3.5078,-4.1982,0;-4.6276,4.5322,0;-1.89,-4.4111,0;-1.2981,-3.6051,0;-1.191,-4.3041,0;-6.2448,4.7497,0;-6.839,3.9454,0;-6.944,4.6446,0;-4.9347,-2.4067,0;-4.9382,-3.4067,0;-5.4365,-2.9049,0;-3.2057,2.7367,0;-3.1994,3.7367,0;-2.7025,3.2335,0;-2.4775,1.6478,0;

Duplicates CHEMBL105649_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105649_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105649_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105649_t1.sdf

Formula	C₂₀H₁₉N₇
MW	357.42
InChIKey	HHMKXEQRSLBJCH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.78
logP	3.7161
PSA	77.21
MR	105.503
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.36145
PM7_Total_Energy_ev	-4013.05127
PM7_Electronic_Energy_ev	-33666.74635
PM7_Dipole_Debye	2.03477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.636
PM7_LUMO_Energy_ev	-1.192
PM7_COSMO_Area_square_ang	372.46
PM7_COSMO_Volue_cubic_ang	417.74
PM7_Electron_Affinity_ev	1.192
PM7_Ionization_Energy_ev	8.636
PM7_Energy_Gap_ev	7.444
PM7_Global_Hardness_ev	3.722
PM7_Global_Softness_ev	0.2686727565824825
PM7_Chemical_Potential_ev	-4.914
PM7_Electronigativity_ev	4.914
PM7_Back_Donation_Energy_ev	-0.9305
PM7_Electrophilicity_ev	3.2438737238044064
OPENEYE_Name	1,4-bis(3,5-dimethylpyrazol-1-yl)-5~{H}-pyridazino[4,5-b]indole
SMILES	c1ccc2c(c1)c3c(nnc(c3[nH]2)n4c(cc(n4)C)C)n5c(cc(n5)C)C
Canonical_SMILES	Cc1cc(n(n1)c1nnc(c2c1c1ccccc1[nH]2)n1nc(cc1C)C)C
InChI	1/C20H19N7/c1-11-9-13(3)26(24-11)19-17-15-7-5-6-8-16(15)21-18(17)20(23-22-19)27-14(4)10-12(2)25-27/h5-10,21H,1-4H3
InChI_3D	1S/C20H19N7/c1-11-9-13(3)26(24-11)19-17-15-7-5-6-8-16(15)21-18(17)20(23-22-19)27-14(4)10-12(2)25-27/h5-10,21H,1-4H3
AuxInfo	1/0/N:17,18,19,20,1,2,3,4,5,6,9,10,11,12,7,8,13,15,14,16,23,27,24,21,22,25,26/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;s5;s6;d5;d6;s7;d13;s13;d15;s9;s10;s11;s12;d9;d10;s8s15;s16;s11s14s21;s12s16s22;s14d24;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-3.3517,-3.7232,0;-4.785,4.0576,0;-1.9803,-.4068,0;-1.6599,.5538,0;-2.4,-3.4162,0;-5.7375,3.7533,0;-3.9365,-2.9102,0;-4.2025,3.243,0;-2.9803,-.4033,0;-3.6518,-1.1492,0;-3.2868,.5554,0;-4.2648,.7681,0;-1.594,-4.0081,0;-6.5419,4.3475,0;-4.9365,-2.9067,0;-3.2025,3.2367,0;-2.3919,-2.4158,0;-5.7485,2.753,0;-2.4768,1.1478,0;-4.9434,.0258,0;-3.3459,-2.1013,0;-4.7954,2.4357,0;-4.6369,-.9329,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-3.5078,-4.1982,0;-4.6276,4.5322,0;-1.89,-4.4111,0;-1.2981,-3.6051,0;-1.191,-4.3041,0;-6.2448,4.7497,0;-6.839,3.9454,0;-6.944,4.6446,0;-4.9347,-2.4067,0;-4.9382,-3.4067,0;-5.4365,-2.9049,0;-3.2057,2.7367,0;-3.1994,3.7367,0;-2.7025,3.2335,0;-2.4775,1.6478,0;
Duplicates	CHEMBL105649_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105649_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105649_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105649_t1.sdf