CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102011_p0_t1 (2164)

Formula C₂₀H₂₄N₇

MW 362.46

InChIKey CALYGHFUQLUHEZ-ADEQXGFENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 2.8825

PSA 67.07

MR 115.671

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 290.82248

PM7_Total_Energy_ev -4074.76203

PM7_Electronic_Energy_ev -35498.39551

PM7_Dipole_Debye 20.04532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.839

PM7_LUMO_Energy_ev -3.971

PM7_COSMO_Area_square_ang 381.09

PM7_COSMO_Volue_cubic_ang 437.54

PM7_Electron_Affinity_ev 3.971

PM7_Ionization_Energy_ev 10.839

PM7_Energy_Gap_ev 6.868

PM7_Global_Hardness_ev 3.434

PM7_Global_Softness_ev 0.29120559114735

PM7_Chemical_Potential_ev -7.405

PM7_Electronigativity_ev 7.405

PM7_Back_Donation_Energy_ev -0.8585

PM7_Electrophilicity_ev 7.983987332556785

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

SMILES c1ccc2c(c1)c3c([nH]2)c(nnc3N4CC[NH+](CC4)C)n5c(cc(n5)C)C

Canonical_SMILES C[NH+]1CCN(CC1)c1nnc(c2c1c1ccccc1[nH]2)n1nc(cc1C)C

InChI 1/C20H23N7/c1-13-12-14(2)27(24-13)20-18-17(15-6-4-5-7-16(15)21-18)19(22-23-20)26-10-8-25(3)9-11-26/h4-7,12,21H,8-11H2,1-3H3/p+1/fC20H24N7/h25H/q+1

InChI_3D 1S/C20H23N7/c1-13-12-14(2)27(24-13)20-18-17(15-6-4-5-7-16(15)21-18)19(22-23-20)26-10-8-25(3)9-11-26/h4-7,12,21H,8-11H2,1-3H3/p+1

AuxInfo 1/1/N:18,19,20,1,2,3,4,16,17,14,15,5,10,11,6,8,7,9,13,12,24,23,22,21,27,26,25/E:(8,9)(10,11)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNNNNNN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;s6;d4s6;d7;s5;d5;s9;s7;;;s14;s15;s10;s11;;d10;d12;d13s22;s8s9;s11s12s21;s13s14s15;s16s17s20;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s24;s27;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-4.7851,4.0576,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-3.2868,.5554,0;-5.7375,3.7533,0;-4.2025,3.243,0;-4.2648,.7681,0;-3.6518,-1.1492,0;-2.3679,-2.3097,0;-4.0196,-2.8403,0;-2.0605,-3.2666,0;-3.7121,-3.7973,0;-6.5419,4.3475,0;-3.2025,3.2367,0;-3.1105,-4.9403,0;-5.7485,2.753,0;-4.9434,.0258,0;-4.6369,-.9329,0;-2.4768,1.1478,0;-4.7954,2.4357,0;-3.3459,-2.1013,0;-2.7311,-4.0151,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-4.6276,4.5322,0;-2.3497,-1.81,0;-1.8726,-2.2413,0;-4.462,-3.0732,0;-4.3254,-2.4447,0;-1.6187,-3.0325,0;-1.7524,-3.6605,0;-3.7332,-4.2968,0;-4.2076,-3.8643,0;-6.2448,4.7497,0;-6.839,3.9454,0;-6.944,4.6446,0;-3.1994,3.7367,0;-3.2057,2.7367,0;-2.7025,3.2335,0;-2.6479,-5.1301,0;-3.5731,-4.7506,0;-3.3003,-5.4029,0;-2.4775,1.6478,0;-2.3074,-4.2807,0;

Duplicates CHEMBL102011_p0_t1;CHEMBL102011_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102011_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102011_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102011_p0_t1.sdf

Formula	C₂₀H₂₄N₇
MW	362.46
InChIKey	CALYGHFUQLUHEZ-ADEQXGFENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	2.8825
PSA	67.07
MR	115.671
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	290.82248
PM7_Total_Energy_ev	-4074.76203
PM7_Electronic_Energy_ev	-35498.39551
PM7_Dipole_Debye	20.04532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.839
PM7_LUMO_Energy_ev	-3.971
PM7_COSMO_Area_square_ang	381.09
PM7_COSMO_Volue_cubic_ang	437.54
PM7_Electron_Affinity_ev	3.971
PM7_Ionization_Energy_ev	10.839
PM7_Energy_Gap_ev	6.868
PM7_Global_Hardness_ev	3.434
PM7_Global_Softness_ev	0.29120559114735
PM7_Chemical_Potential_ev	-7.405
PM7_Electronigativity_ev	7.405
PM7_Back_Donation_Energy_ev	-0.8585
PM7_Electrophilicity_ev	7.983987332556785
OPENEYE_Name	4-(3,5-dimethylpyrazol-1-yl)-1-(4-methylpiperazin-4-ium-1-yl)-5~{H}-pyridazino[4,5-b]indole
SMILES	c1ccc2c(c1)c3c([nH]2)c(nnc3N4CC[NH+](CC4)C)n5c(cc(n5)C)C
Canonical_SMILES	C[NH+]1CCN(CC1)c1nnc(c2c1c1ccccc1[nH]2)n1nc(cc1C)C
InChI	1/C20H23N7/c1-13-12-14(2)27(24-13)20-18-17(15-6-4-5-7-16(15)21-18)19(22-23-20)26-10-8-25(3)9-11-26/h4-7,12,21H,8-11H2,1-3H3/p+1/fC20H24N7/h25H/q+1
InChI_3D	1S/C20H23N7/c1-13-12-14(2)27(24-13)20-18-17(15-6-4-5-7-16(15)21-18)19(22-23-20)26-10-8-25(3)9-11-26/h4-7,12,21H,8-11H2,1-3H3/p+1
AuxInfo	1/1/N:18,19,20,1,2,3,4,16,17,14,15,5,10,11,6,8,7,9,13,12,24,23,22,21,27,26,25/E:(8,9)(10,11)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNNNNNN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;s6;d4s6;d7;s5;d5;s9;s7;;;s14;s15;s10;s11;;d10;d12;d13s22;s8s9;s11s12s21;s13s14s15;s16s17s20;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s24;s27;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-4.7851,4.0576,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-3.2868,.5554,0;-5.7375,3.7533,0;-4.2025,3.243,0;-4.2648,.7681,0;-3.6518,-1.1492,0;-2.3679,-2.3097,0;-4.0196,-2.8403,0;-2.0605,-3.2666,0;-3.7121,-3.7973,0;-6.5419,4.3475,0;-3.2025,3.2367,0;-3.1105,-4.9403,0;-5.7485,2.753,0;-4.9434,.0258,0;-4.6369,-.9329,0;-2.4768,1.1478,0;-4.7954,2.4357,0;-3.3459,-2.1013,0;-2.7311,-4.0151,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-4.6276,4.5322,0;-2.3497,-1.81,0;-1.8726,-2.2413,0;-4.462,-3.0732,0;-4.3254,-2.4447,0;-1.6187,-3.0325,0;-1.7524,-3.6605,0;-3.7332,-4.2968,0;-4.2076,-3.8643,0;-6.2448,4.7497,0;-6.839,3.9454,0;-6.944,4.6446,0;-3.1994,3.7367,0;-3.2057,2.7367,0;-2.7025,3.2335,0;-2.6479,-5.1301,0;-3.5731,-4.7506,0;-3.3003,-5.4029,0;-2.4775,1.6478,0;-2.3074,-4.2807,0;
Duplicates	CHEMBL102011_p0_t1;CHEMBL102011_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102011_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102011_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102011_p0_t1.sdf