CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104931_t1 (5125)

Formula C₂₇H₂₉N₇O

MW 467.57

InChIKey ILBFPHULGIOWKQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 5.33

logP 4.7689

PSA 75.1

MR 146.246

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.62707

PM7_Total_Energy_ev -5303.29324

PM7_Electronic_Energy_ev -51628.98874

PM7_Dipole_Debye 2.4089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.998

PM7_LUMO_Energy_ev -0.951

PM7_COSMO_Area_square_ang 473.9

PM7_COSMO_Volue_cubic_ang 560.48

PM7_Electron_Affinity_ev 0.951

PM7_Ionization_Energy_ev 7.998

PM7_Energy_Gap_ev 7.047

PM7_Global_Hardness_ev 3.5235

PM7_Global_Softness_ev 0.2838087129274869

PM7_Chemical_Potential_ev -4.4745

PM7_Electronigativity_ev 4.4745

PM7_Back_Donation_Energy_ev -0.880875

PM7_Electrophilicity_ev 2.841088441890166

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

SMILES c1ccc2c(c1)c3c(nnc(c3[nH]2)n4c(cc(n4)C)C)N5CCN(CC5)c6ccccc6OCC

Canonical_SMILES CCOc1ccccc1N1CCN(CC1)c1nnc(c2c1c1ccccc1[nH]2)n1nc(cc1C)C

InChI 1/C27H29N7O/c1-4-35-23-12-8-7-11-22(23)32-13-15-33(16-14-32)26-24-20-9-5-6-10-21(20)28-25(24)27(30-29-26)34-19(3)17-18(2)31-34/h5-12,17,28H,4,13-16H2,1-3H3

InChI_3D 1S/C27H29N7O/c1-4-35-23-12-8-7-11-22(23)32-13-15-33(16-14-32)26-24-20-9-5-6-10-21(20)28-25(24)27(30-29-26)34-19(3)17-18(2)31-34/h5-12,17,28H,4,13-16H2,1-3H3

AuxInfo 1/0/N:26,24,25,27,1,2,3,4,5,6,7,8,20,21,22,23,9,14,15,10,11,12,13,16,18,17,19,29,32,30,28,33,34,31,35/E:(13,14)(15,16)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5;d6s10;d7;d8s12;s9;d9;s10;d16;s16;d18;;;s20;s21;s14;s15;;s26;d14;s11s18;s19;s15s19s28;s17d30;s12s20s21;s17s22s23;s13s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s29;/rC:-.3205,-.9605,0;;-.9067,-6.8427,0;-1.574,-7.5876,0;-1.3124,-1.1604,0;-.6715,.7607,0;-1.2127,-5.8906,0;-2.5571,-7.3782,0;-4.785,4.0576,0;-1.9803,-.4068,0;-1.6599,.5538,0;-2.1958,-5.6813,0;-2.873,-6.424,0;-5.7375,3.7533,0;-4.2025,3.243,0;-2.9803,-.4033,0;-3.6518,-1.1492,0;-3.2868,.5554,0;-4.2648,.7681,0;-3.4797,-4.5207,0;-1.828,-3.9901,0;-3.7871,-3.5638,0;-2.1355,-3.0332,0;-6.5419,4.3475,0;-3.2025,3.2367,0;-5.1899,-7.7016,0;-4.5205,-6.9586,0;-5.7485,2.753,0;-2.4768,1.1478,0;-4.9434,.0258,0;-4.7954,2.4357,0;-4.6369,-.9329,0;-2.5017,-4.7292,0;-3.1165,-2.8153,0;-3.8511,-6.2157,0;.0106,-1.3351,0;.49,.0996,0;-.4177,-6.9468,0;-1.419,-8.0629,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-.8774,-5.5196,0;-2.8907,-7.7507,0;-4.6276,4.5322,0;-3.4979,-5.0204,0;-3.975,-4.5891,0;-1.3856,-3.7573,0;-1.5223,-4.3857,0;-4.2289,-3.7979,0;-4.0952,-3.17,0;-2.1144,-2.5336,0;-1.64,-2.9662,0;-6.2448,4.7497,0;-6.839,3.9454,0;-6.944,4.6446,0;-3.2057,2.7367,0;-3.1994,3.7367,0;-2.7025,3.2335,0;-4.8185,-8.0363,0;-5.5614,-7.3669,0;-5.5246,-8.073,0;-4.892,-6.6239,0;-4.1491,-7.2933,0;-2.4775,1.6478,0;

Duplicates CHEMBL104931_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104931_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104931_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104931_t1.sdf

Formula	C₂₇H₂₉N₇O
MW	467.57
InChIKey	ILBFPHULGIOWKQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	5.33
logP	4.7689
PSA	75.1
MR	146.246
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.62707
PM7_Total_Energy_ev	-5303.29324
PM7_Electronic_Energy_ev	-51628.98874
PM7_Dipole_Debye	2.4089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.998
PM7_LUMO_Energy_ev	-0.951
PM7_COSMO_Area_square_ang	473.9
PM7_COSMO_Volue_cubic_ang	560.48
PM7_Electron_Affinity_ev	0.951
PM7_Ionization_Energy_ev	7.998
PM7_Energy_Gap_ev	7.047
PM7_Global_Hardness_ev	3.5235
PM7_Global_Softness_ev	0.2838087129274869
PM7_Chemical_Potential_ev	-4.4745
PM7_Electronigativity_ev	4.4745
PM7_Back_Donation_Energy_ev	-0.880875
PM7_Electrophilicity_ev	2.841088441890166
OPENEYE_Name	4-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-5~{H}-pyridazino[4,5-b]indole
SMILES	c1ccc2c(c1)c3c(nnc(c3[nH]2)n4c(cc(n4)C)C)N5CCN(CC5)c6ccccc6OCC
Canonical_SMILES	CCOc1ccccc1N1CCN(CC1)c1nnc(c2c1c1ccccc1[nH]2)n1nc(cc1C)C
InChI	1/C27H29N7O/c1-4-35-23-12-8-7-11-22(23)32-13-15-33(16-14-32)26-24-20-9-5-6-10-21(20)28-25(24)27(30-29-26)34-19(3)17-18(2)31-34/h5-12,17,28H,4,13-16H2,1-3H3
InChI_3D	1S/C27H29N7O/c1-4-35-23-12-8-7-11-22(23)32-13-15-33(16-14-32)26-24-20-9-5-6-10-21(20)28-25(24)27(30-29-26)34-19(3)17-18(2)31-34/h5-12,17,28H,4,13-16H2,1-3H3
AuxInfo	1/0/N:26,24,25,27,1,2,3,4,5,6,7,8,20,21,22,23,9,14,15,10,11,12,13,16,18,17,19,29,32,30,28,33,34,31,35/E:(13,14)(15,16)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5;d6s10;d7;d8s12;s9;d9;s10;d16;s16;d18;;;s20;s21;s14;s15;;s26;d14;s11s18;s19;s15s19s28;s17d30;s12s20s21;s17s22s23;s13s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s29;/rC:-.3205,-.9605,0;;-.9067,-6.8427,0;-1.574,-7.5876,0;-1.3124,-1.1604,0;-.6715,.7607,0;-1.2127,-5.8906,0;-2.5571,-7.3782,0;-4.785,4.0576,0;-1.9803,-.4068,0;-1.6599,.5538,0;-2.1958,-5.6813,0;-2.873,-6.424,0;-5.7375,3.7533,0;-4.2025,3.243,0;-2.9803,-.4033,0;-3.6518,-1.1492,0;-3.2868,.5554,0;-4.2648,.7681,0;-3.4797,-4.5207,0;-1.828,-3.9901,0;-3.7871,-3.5638,0;-2.1355,-3.0332,0;-6.5419,4.3475,0;-3.2025,3.2367,0;-5.1899,-7.7016,0;-4.5205,-6.9586,0;-5.7485,2.753,0;-2.4768,1.1478,0;-4.9434,.0258,0;-4.7954,2.4357,0;-4.6369,-.9329,0;-2.5017,-4.7292,0;-3.1165,-2.8153,0;-3.8511,-6.2157,0;.0106,-1.3351,0;.49,.0996,0;-.4177,-6.9468,0;-1.419,-8.0629,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-.8774,-5.5196,0;-2.8907,-7.7507,0;-4.6276,4.5322,0;-3.4979,-5.0204,0;-3.975,-4.5891,0;-1.3856,-3.7573,0;-1.5223,-4.3857,0;-4.2289,-3.7979,0;-4.0952,-3.17,0;-2.1144,-2.5336,0;-1.64,-2.9662,0;-6.2448,4.7497,0;-6.839,3.9454,0;-6.944,4.6446,0;-3.2057,2.7367,0;-3.1994,3.7367,0;-2.7025,3.2335,0;-4.8185,-8.0363,0;-5.5614,-7.3669,0;-5.5246,-8.073,0;-4.892,-6.6239,0;-4.1491,-7.2933,0;-2.4775,1.6478,0;
Duplicates	CHEMBL104931_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104931_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104931_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104931_t1.sdf