CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196239_p7 (2539005)

Formula C₂₅H₃₀N₇O₄

MW 492.56

InChIKey HLJNAZJEJGPYLH-OSVXQQIUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 2.24

logP 2.95

PSA 129.78

MR 134.616

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.18359

PM7_Total_Energy_ev -5950.93198

PM7_Electronic_Energy_ev -53023.1423

PM7_Dipole_Debye 32.05375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.752

PM7_LUMO_Energy_ev -4.973

PM7_COSMO_Area_square_ang 493.93

PM7_COSMO_Volue_cubic_ang 575.48

PM7_Electron_Affinity_ev 4.973

PM7_Ionization_Energy_ev 10.752

PM7_Energy_Gap_ev 5.779

PM7_Global_Hardness_ev 2.8895

PM7_Global_Softness_ev 0.3460806367883717

PM7_Chemical_Potential_ev -7.8625

PM7_Electronigativity_ev 7.8625

PM7_Back_Donation_Energy_ev -0.722375

PM7_Electrophilicity_ev 10.697163220280325

OPENEYE_Name 2-[4-[[(2~{R})-2-hydroxypropanoyl]-methyl-amino]cyclohexyl]-~{N}-imidazo[1,2-b]pyridazin-1-ium-3-yl-6-methoxy-indazole-5-carboxamide

SMILES c1c2cn(nc2cc(c1C(=O)Nc3c[nH+]c4n3nccc4)OC)C5CCC(CC5)N(C(=O)C(C)O)C

Canonical_SMILES COc1cc2nn(cc2cc1C(=O)Nc1c[nH]c2n1nccc2)[C@@H]1CC[C@H](CC1)N(C(=O)[C@H](O)C)C

InChI 1/C25H29N7O4/c1-15(33)25(35)30(2)17-6-8-18(9-7-17)31-14-16-11-19(21(36-3)12-20(16)29-31)24(34)28-23-13-26-22-5-4-10-27-32(22)23/h4-5,10-15,17-18,33H,6-9H2,1-3H3,(H,28,34)/p+1/fC25H30N7O4/h26,28H/q+1

InChI_3D 1S/C25H30N7O4/c1-15(33)25(35)30(2)17-6-8-18(9-7-17)31-14-16-11-19(21(36-3)12-20(16)29-31)24(34)28-23-13-26-22-5-4-10-27-32(22)23/h4-5,10-15,17-18,26,33H,6-9H2,1-3H3,(H,28,34)/t15-,17-,18-/m1/s1

AuxInfo 1/1/N:22,23,24,12,11,18,19,16,17,13,1,2,3,4,25,5,21,20,6,7,8,10,9,14,15,26,28,31,27,32,29,30,35,33,34,36/E:(6,7)(8,9)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1d4;d1;s2s5;d2s6;d3;;s10;d11;s12;s6;;;;s16;s17;s16s17;s18s19;;;;s15s22;s3d10;d7;d13;s4s20s27;s9s10s28;s9s14;s15s21s23;d14;d15;s25;s8s24;s1;s2;s3;s4;s11;s12;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s31;s35;s26;/rC:.868,-.4979,0;.868,1.5137,0;-2.6499,-1.5941,0;2.6938,-.3126,0;1.736,-.0013,0;;1.736,1.0058,0;0,1.0058,0;-1.7292,-2.0024,0;-2.8179,-3.215,0;-3.1329,-4.1701,0;-2.4545,-4.9125,0;-1.471,-4.702,0;-.8653,-.5012,0;8.8295,2.6527,0;5.9742,.1567,0;4.8602,1.4868,0;6.7448,.8021,0;5.6308,2.1322,0;5.0358,.5023,0;6.577,1.7932,0;10.8295,2.647,0;8.8245,.9207,0;-.8704,2.5033,0;9.8295,2.6498,0;-3.3225,-2.3435,0;2.6938,1.3168,0;-1.1659,-3.749,0;3.2858,.5022,0;-1.8332,-3.0042,0;-.8639,-1.5012,0;8.327,1.7881,0;-1.732,-.0024,0;8.332,3.5202,0;9.8324,3.6498,0;-.8675,1.5033,0;.8677,-.9979,0;.868,2.0137,0;-2.7546,-1.1052,0;2.8483,-.7881,0;-3.6218,-4.2747,0;-2.607,-5.3887,0;-1.1354,-5.0726,0;5.723,-.2756,0;6.3566,-.1654,0;4.6102,1.9198,0;4.3905,1.3153,0;6.9936,.3684,0;7.2155,.9709,0;5.8795,2.566,0;5.2474,2.4532,0;4.9481,.0101,0;6.6633,2.2857,0;10.8309,3.147,0;10.8281,2.147,0;11.3295,2.6455,0;8.3908,.6719,0;9.2583,1.1694,0;9.0733,.4869,0;-1.3704,2.5018,0;-.3704,2.5047,0;-.8718,3.0033,0;9.8281,2.1498,0;-.4306,-1.7506,0;9.4001,3.9011,0;-3.8199,-2.2919,0;

Duplicates CHEMBL5196239_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196239_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196239_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196239_p7.sdf

Formula	C₂₅H₃₀N₇O₄
MW	492.56
InChIKey	HLJNAZJEJGPYLH-OSVXQQIUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	2.24
logP	2.95
PSA	129.78
MR	134.616
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.18359
PM7_Total_Energy_ev	-5950.93198
PM7_Electronic_Energy_ev	-53023.1423
PM7_Dipole_Debye	32.05375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.752
PM7_LUMO_Energy_ev	-4.973
PM7_COSMO_Area_square_ang	493.93
PM7_COSMO_Volue_cubic_ang	575.48
PM7_Electron_Affinity_ev	4.973
PM7_Ionization_Energy_ev	10.752
PM7_Energy_Gap_ev	5.779
PM7_Global_Hardness_ev	2.8895
PM7_Global_Softness_ev	0.3460806367883717
PM7_Chemical_Potential_ev	-7.8625
PM7_Electronigativity_ev	7.8625
PM7_Back_Donation_Energy_ev	-0.722375
PM7_Electrophilicity_ev	10.697163220280325
OPENEYE_Name	2-[4-[[(2~{R})-2-hydroxypropanoyl]-methyl-amino]cyclohexyl]-~{N}-imidazo[1,2-b]pyridazin-1-ium-3-yl-6-methoxy-indazole-5-carboxamide
SMILES	c1c2cn(nc2cc(c1C(=O)Nc3c[nH+]c4n3nccc4)OC)C5CCC(CC5)N(C(=O)C(C)O)C
Canonical_SMILES	COc1cc2nn(cc2cc1C(=O)Nc1c[nH]c2n1nccc2)[C@@H]1CC[C@H](CC1)N(C(=O)[C@H](O)C)C
InChI	1/C25H29N7O4/c1-15(33)25(35)30(2)17-6-8-18(9-7-17)31-14-16-11-19(21(36-3)12-20(16)29-31)24(34)28-23-13-26-22-5-4-10-27-32(22)23/h4-5,10-15,17-18,33H,6-9H2,1-3H3,(H,28,34)/p+1/fC25H30N7O4/h26,28H/q+1
InChI_3D	1S/C25H30N7O4/c1-15(33)25(35)30(2)17-6-8-18(9-7-17)31-14-16-11-19(21(36-3)12-20(16)29-31)24(34)28-23-13-26-22-5-4-10-27-32(22)23/h4-5,10-15,17-18,26,33H,6-9H2,1-3H3,(H,28,34)/t15-,17-,18-/m1/s1
AuxInfo	1/1/N:22,23,24,12,11,18,19,16,17,13,1,2,3,4,25,5,21,20,6,7,8,10,9,14,15,26,28,31,27,32,29,30,35,33,34,36/E:(6,7)(8,9)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1d4;d1;s2s5;d2s6;d3;;s10;d11;s12;s6;;;;s16;s17;s16s17;s18s19;;;;s15s22;s3d10;d7;d13;s4s20s27;s9s10s28;s9s14;s15s21s23;d14;d15;s25;s8s24;s1;s2;s3;s4;s11;s12;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s31;s35;s26;/rC:.868,-.4979,0;.868,1.5137,0;-2.6499,-1.5941,0;2.6938,-.3126,0;1.736,-.0013,0;;1.736,1.0058,0;0,1.0058,0;-1.7292,-2.0024,0;-2.8179,-3.215,0;-3.1329,-4.1701,0;-2.4545,-4.9125,0;-1.471,-4.702,0;-.8653,-.5012,0;8.8295,2.6527,0;5.9742,.1567,0;4.8602,1.4868,0;6.7448,.8021,0;5.6308,2.1322,0;5.0358,.5023,0;6.577,1.7932,0;10.8295,2.647,0;8.8245,.9207,0;-.8704,2.5033,0;9.8295,2.6498,0;-3.3225,-2.3435,0;2.6938,1.3168,0;-1.1659,-3.749,0;3.2858,.5022,0;-1.8332,-3.0042,0;-.8639,-1.5012,0;8.327,1.7881,0;-1.732,-.0024,0;8.332,3.5202,0;9.8324,3.6498,0;-.8675,1.5033,0;.8677,-.9979,0;.868,2.0137,0;-2.7546,-1.1052,0;2.8483,-.7881,0;-3.6218,-4.2747,0;-2.607,-5.3887,0;-1.1354,-5.0726,0;5.723,-.2756,0;6.3566,-.1654,0;4.6102,1.9198,0;4.3905,1.3153,0;6.9936,.3684,0;7.2155,.9709,0;5.8795,2.566,0;5.2474,2.4532,0;4.9481,.0101,0;6.6633,2.2857,0;10.8309,3.147,0;10.8281,2.147,0;11.3295,2.6455,0;8.3908,.6719,0;9.2583,1.1694,0;9.0733,.4869,0;-1.3704,2.5018,0;-.3704,2.5047,0;-.8718,3.0033,0;9.8281,2.1498,0;-.4306,-1.7506,0;9.4001,3.9011,0;-3.8199,-2.2919,0;
Duplicates	CHEMBL5196239_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196239_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196239_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196239_p7.sdf