CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102011_p7_t0 (2165)

Formula C₂₀H₂₄N₇

MW 362.46

InChIKey YCJFUAKPNBLZCL-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 3.27

logP 2.8825

PSA 67.07

MR 115.671

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 325.71953

PM7_Total_Energy_ev -4073.28204

PM7_Electronic_Energy_ev -35484.69107

PM7_Dipole_Debye 27.00629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.534

PM7_LUMO_Energy_ev -4.289

PM7_COSMO_Area_square_ang 381.93

PM7_COSMO_Volue_cubic_ang 440.57

PM7_Electron_Affinity_ev 4.289

PM7_Ionization_Energy_ev 10.534

PM7_Energy_Gap_ev 6.245

PM7_Global_Hardness_ev 3.1225

PM7_Global_Softness_ev 0.32025620496397117

PM7_Chemical_Potential_ev -7.4115

PM7_Electronigativity_ev 7.4115

PM7_Back_Donation_Energy_ev -0.780625

PM7_Electrophilicity_ev 8.795889871897518

OPENEYE_Name 4-(3,5-dimethylpyrazol-1-yl)-1-(4-methylpiperazin-4-ium-1-yl)-2~{H}-pyridazino[4,5-b]indole

SMILES c1ccc2c(c1)c-3c([nH]nc(c3n2)n4c(cc(n4)C)C)N5CC[NH+](CC5)C

Canonical_SMILES C[NH+]1CCN(CC1)c1[nH]nc(c2c1c1ccccc1n2)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/h4-7,12,22H,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/h4-7,12,22H,8-11H2,1-3H3/p+1

AuxInfo 1/1/N:18,19,20,1,2,3,4,16,17,14,15,5,8,9,6,7,10,12,11,13,22,25,23,21,27,26,24/E:(8,9)(10,11)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNNNNNN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5;s6;d10;s10;s12;;;s14;s15;s8;s9;;d8;s7d12;d13;s9s13s21;s11s23;s11s14s15;s16s17s20;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;s27;/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;-3.7902,-3.5544,0;-2.1385,-3.0238,0;-3.4827,-4.5113,0;-1.8311,-3.9807,0;-6.3145,3.6328,0;-2.9751,2.522,0;-3.1657,-6.3483,0;-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;-2.5017,-4.7292,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-4.4002,3.8175,0;-4.096,-3.1588,0;-4.2326,-3.7873,0;-1.6432,-2.9554,0;-2.1203,-2.5241,0;-3.9782,-4.5783,0;-3.5038,-5.0109,0;-1.523,-4.3745,0;-1.3893,-3.7466,0;-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;-3.6283,-6.1586,0;-2.7031,-6.538,0;-3.3555,-6.8109,0;-4.9736,-1.3026,0;-2.078,-4.9947,0;

Duplicates CHEMBL102011_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102011_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102011_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102011_p7_t0.sdf

Formula	C₂₀H₂₄N₇
MW	362.46
InChIKey	YCJFUAKPNBLZCL-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	3.27
logP	2.8825
PSA	67.07
MR	115.671
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	325.71953
PM7_Total_Energy_ev	-4073.28204
PM7_Electronic_Energy_ev	-35484.69107
PM7_Dipole_Debye	27.00629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.534
PM7_LUMO_Energy_ev	-4.289
PM7_COSMO_Area_square_ang	381.93
PM7_COSMO_Volue_cubic_ang	440.57
PM7_Electron_Affinity_ev	4.289
PM7_Ionization_Energy_ev	10.534
PM7_Energy_Gap_ev	6.245
PM7_Global_Hardness_ev	3.1225
PM7_Global_Softness_ev	0.32025620496397117
PM7_Chemical_Potential_ev	-7.4115
PM7_Electronigativity_ev	7.4115
PM7_Back_Donation_Energy_ev	-0.780625
PM7_Electrophilicity_ev	8.795889871897518
OPENEYE_Name	4-(3,5-dimethylpyrazol-1-yl)-1-(4-methylpiperazin-4-ium-1-yl)-2~{H}-pyridazino[4,5-b]indole
SMILES	c1ccc2c(c1)c-3c([nH]nc(c3n2)n4c(cc(n4)C)C)N5CC[NH+](CC5)C
Canonical_SMILES	C[NH+]1CCN(CC1)c1[nH]nc(c2c1c1ccccc1n2)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/h4-7,12,22H,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/h4-7,12,22H,8-11H2,1-3H3/p+1
AuxInfo	1/1/N:18,19,20,1,2,3,4,16,17,14,15,5,8,9,6,7,10,12,11,13,22,25,23,21,27,26,24/E:(8,9)(10,11)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNNNNNN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5;s6;d10;s10;s12;;;s14;s15;s8;s9;;d8;s7d12;d13;s9s13s21;s11s23;s11s14s15;s16s17s20;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;s27;/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;-3.7902,-3.5544,0;-2.1385,-3.0238,0;-3.4827,-4.5113,0;-1.8311,-3.9807,0;-6.3145,3.6328,0;-2.9751,2.522,0;-3.1657,-6.3483,0;-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;-2.5017,-4.7292,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-4.4002,3.8175,0;-4.096,-3.1588,0;-4.2326,-3.7873,0;-1.6432,-2.9554,0;-2.1203,-2.5241,0;-3.9782,-4.5783,0;-3.5038,-5.0109,0;-1.523,-4.3745,0;-1.3893,-3.7466,0;-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;-3.6283,-6.1586,0;-2.7031,-6.538,0;-3.3555,-6.8109,0;-4.9736,-1.3026,0;-2.078,-4.9947,0;
Duplicates	CHEMBL102011_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102011_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102011_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102011_p7_t0.sdf