CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102011_p0_t0 (2163)

Formula C₂₀H₂₃N₇

MW 361.45

InChIKey YCJFUAKPNBLZCL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 2.6683

PSA 65.87

MR 114.709

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.82657

PM7_Total_Energy_ev -4066.37407

PM7_Electronic_Energy_ev -35069.15226

PM7_Dipole_Debye 7.50237

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.26

PM7_LUMO_Energy_ev -0.773

PM7_COSMO_Area_square_ang 378.96

PM7_COSMO_Volue_cubic_ang 434.11

PM7_Electron_Affinity_ev 0.773

PM7_Ionization_Energy_ev 8.26

PM7_Energy_Gap_ev 7.487

PM7_Global_Hardness_ev 3.7435

PM7_Global_Softness_ev 0.2671296914652064

PM7_Chemical_Potential_ev -4.5165

PM7_Electronigativity_ev 4.5165

PM7_Back_Donation_Energy_ev -0.935875

PM7_Electrophilicity_ev 2.7245588687057567

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

SMILES c1ccc2c(c1)c-3c([nH]nc(c3n2)n4c(cc(n4)C)C)N5CCN(CC5)C

Canonical_SMILES CN1CCN(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

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

AuxInfo 1/0/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)/rA:50nCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.1385,-3.0238,0;-3.7902,-3.5544,0;-1.8311,-3.9807,0;-3.4827,-4.5113,0;-6.3145,3.6328,0;-2.9751,2.522,0;-2.1958,-5.6813,0;-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;-2.1203,-2.5241,0;-1.6432,-2.9554,0;-4.2326,-3.7873,0;-4.096,-3.1588,0;-1.3893,-3.7466,0;-1.523,-4.3745,0;-3.5038,-5.0109,0;-3.9782,-4.5783,0;-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;-1.7198,-5.5283,0;-2.6718,-5.8342,0;-2.0429,-6.1573,0;-4.9736,-1.3026,0;

Duplicates CHEMBL102011_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102011_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102011_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102011_p0_t0.sdf

Formula	C₂₀H₂₃N₇
MW	361.45
InChIKey	YCJFUAKPNBLZCL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	2.6683
PSA	65.87
MR	114.709
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.82657
PM7_Total_Energy_ev	-4066.37407
PM7_Electronic_Energy_ev	-35069.15226
PM7_Dipole_Debye	7.50237
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.26
PM7_LUMO_Energy_ev	-0.773
PM7_COSMO_Area_square_ang	378.96
PM7_COSMO_Volue_cubic_ang	434.11
PM7_Electron_Affinity_ev	0.773
PM7_Ionization_Energy_ev	8.26
PM7_Energy_Gap_ev	7.487
PM7_Global_Hardness_ev	3.7435
PM7_Global_Softness_ev	0.2671296914652064
PM7_Chemical_Potential_ev	-4.5165
PM7_Electronigativity_ev	4.5165
PM7_Back_Donation_Energy_ev	-0.935875
PM7_Electrophilicity_ev	2.7245588687057567
OPENEYE_Name	4-(3,5-dimethylpyrazol-1-yl)-1-(4-methylpiperazin-1-yl)-2~{H}-pyridazino[4,5-b]indole
SMILES	c1ccc2c(c1)c-3c([nH]nc(c3n2)n4c(cc(n4)C)C)N5CCN(CC5)C
Canonical_SMILES	CN1CCN(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
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
AuxInfo	1/0/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)/rA:50nCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.1385,-3.0238,0;-3.7902,-3.5544,0;-1.8311,-3.9807,0;-3.4827,-4.5113,0;-6.3145,3.6328,0;-2.9751,2.522,0;-2.1958,-5.6813,0;-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;-2.1203,-2.5241,0;-1.6432,-2.9554,0;-4.2326,-3.7873,0;-4.096,-3.1588,0;-1.3893,-3.7466,0;-1.523,-4.3745,0;-3.5038,-5.0109,0;-3.9782,-4.5783,0;-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;-1.7198,-5.5283,0;-2.6718,-5.8342,0;-2.0429,-6.1573,0;-4.9736,-1.3026,0;
Duplicates	CHEMBL102011_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102011_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102011_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102011_p0_t0.sdf