CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188882 (2530893)

Formula C₂₅H₂₆N₆O₂

MW 442.52

InChIKey LVVYJCDRPPCFEQ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.82

logP 4.91898

PSA 103.74

MR 127.241

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.09001

PM7_Total_Energy_ev -5126.30645

PM7_Electronic_Energy_ev -48791.94411

PM7_Dipole_Debye 9.2985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.816

PM7_LUMO_Energy_ev -1.407

PM7_COSMO_Area_square_ang 421.19

PM7_COSMO_Volue_cubic_ang 530.33

PM7_Electron_Affinity_ev 1.407

PM7_Ionization_Energy_ev 8.816

PM7_Energy_Gap_ev 7.409

PM7_Global_Hardness_ev 3.7045

PM7_Global_Softness_ev 0.26994196247806723

PM7_Chemical_Potential_ev -5.1115

PM7_Electronigativity_ev 5.1115

PM7_Back_Donation_Energy_ev -0.926125

PM7_Electrophilicity_ev 3.5264451680388715

OPENEYE_Name (~{E})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S},2~{R})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]-2-furyl]prop-2-enamide

SMILES C(#N)C(=Cc1ccc(o1)c2nc3cnc4c(c3n2C5CCCCC5C)cc[nH]4)C(=O)N(C)C

Canonical_SMILES N#C/C(=Cc1ccc(o1)c1nc2c(n1[C@H]1CCCC[C@H]1C)c1cc[nH]c1nc2)/C(=O)N(C)C

InChI 1/C25H26N6O2/c1-15-6-4-5-7-20(15)31-22-18-10-11-27-23(18)28-14-19(22)29-24(31)21-9-8-17(33-21)12-16(13-26)25(32)30(2)3/h8-12,14-15,20H,4-7H2,1-3H3,(H,27,28)/f/h27H

InChI_3D 1S/C25H26N6O2/c1-15-6-4-5-7-20(15)31-22-18-10-11-27-23(18)28-14-19(22)29-24(31)21-9-8-17(33-21)12-16(13-26)25(32)30(2)3/h8-12,14-15,20H,4-7H2,1-3H3,(H,27,28)/b16-12+/t15-,20+/m1/s1

AuxInfo 1/1/N:23,24,25,17,18,19,20,3,2,4,6,14,1,5,21,15,11,7,8,22,10,9,12,13,16,26,29,27,28,31,30,32,33/E:(2,3)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;d4;s4;d5;d7s8;d2;d3;s7;s10;s11;s1w14;s15;;s17;s17;s18;s19;s20s21;s21;;;t1;s5d12;s8d13;s6s12;s9s13s22;s16s24s25;d16;s10s11;s2;s3;s4;s5;s6;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s29;/rC:8.7747,-2.2884,0;6.6132,-.4702,0;7.2836,-1.2142,0;.9156,-.4022,0;2.5923,2.0818,0;;1.5812,.3442,0;3.0937,1.2078,0;2.5895,.3345,0;5.701,-.8797,0;6.7853,-2.083,0;1.077,1.2078,0;4.1854,-.0047,0;7.1937,-2.9958,0;8.1884,-3.0985,0;8.5968,-4.0113,0;1.3134,-3.361,0;1.1734,-2.3709,0;2.2388,-3.7402,0;1.9667,-1.7536,0;3.0321,-3.123,0;2.9001,-2.1265,0;4.6997,-2.5921,0;7.0158,-4.7187,0;8.4189,-5.7342,0;9.361,-1.4783,0;1.584,2.0818,0;4.0799,.9981,0;.0999,.9951,0;3.2641,-.4148,0;8.0105,-4.8214,0;9.5915,-4.114,0;5.8025,-1.8749,0;6.7163,.0191,0;7.7808,-1.1611,0;1.0219,-.8908,0;2.8429,2.5145,0;-.4318,-.2521,0;6.9006,-3.4008,0;1.208,-3.8498,0;.8137,-3.3431,0;.6978,-2.5253,0;.9391,-1.9291,0;2.6093,-4.0759,0;1.9721,-4.1632,0;1.5952,-1.419,0;2.2309,-1.3291,0;3.2651,-3.5654,0;3.3998,-2.146,0;4.548,-2.1157,0;4.8513,-3.0686,0;5.1761,-2.4405,0;7.0672,-4.2213,0;6.9645,-5.216,0;6.5185,-4.6673,0;7.9625,-5.9384,0;8.8753,-5.53,0;8.6231,-6.1906,0;-.2733,1.3279,0;

Duplicates CHEMBL5188882

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188882.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188882.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188882.sdf

Formula	C₂₅H₂₆N₆O₂
MW	442.52
InChIKey	LVVYJCDRPPCFEQ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.82
logP	4.91898
PSA	103.74
MR	127.241
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.09001
PM7_Total_Energy_ev	-5126.30645
PM7_Electronic_Energy_ev	-48791.94411
PM7_Dipole_Debye	9.2985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.816
PM7_LUMO_Energy_ev	-1.407
PM7_COSMO_Area_square_ang	421.19
PM7_COSMO_Volue_cubic_ang	530.33
PM7_Electron_Affinity_ev	1.407
PM7_Ionization_Energy_ev	8.816
PM7_Energy_Gap_ev	7.409
PM7_Global_Hardness_ev	3.7045
PM7_Global_Softness_ev	0.26994196247806723
PM7_Chemical_Potential_ev	-5.1115
PM7_Electronigativity_ev	5.1115
PM7_Back_Donation_Energy_ev	-0.926125
PM7_Electrophilicity_ev	3.5264451680388715
OPENEYE_Name	(~{E})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S},2~{R})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]-2-furyl]prop-2-enamide
SMILES	C(#N)C(=Cc1ccc(o1)c2nc3cnc4c(c3n2C5CCCCC5C)cc[nH]4)C(=O)N(C)C
Canonical_SMILES	N#C/C(=Cc1ccc(o1)c1nc2c(n1[C@H]1CCCC[C@H]1C)c1cc[nH]c1nc2)/C(=O)N(C)C
InChI	1/C25H26N6O2/c1-15-6-4-5-7-20(15)31-22-18-10-11-27-23(18)28-14-19(22)29-24(31)21-9-8-17(33-21)12-16(13-26)25(32)30(2)3/h8-12,14-15,20H,4-7H2,1-3H3,(H,27,28)/f/h27H
InChI_3D	1S/C25H26N6O2/c1-15-6-4-5-7-20(15)31-22-18-10-11-27-23(18)28-14-19(22)29-24(31)21-9-8-17(33-21)12-16(13-26)25(32)30(2)3/h8-12,14-15,20H,4-7H2,1-3H3,(H,27,28)/b16-12+/t15-,20+/m1/s1
AuxInfo	1/1/N:23,24,25,17,18,19,20,3,2,4,6,14,1,5,21,15,11,7,8,22,10,9,12,13,16,26,29,27,28,31,30,32,33/E:(2,3)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;d4;s4;d5;d7s8;d2;d3;s7;s10;s11;s1w14;s15;;s17;s17;s18;s19;s20s21;s21;;;t1;s5d12;s8d13;s6s12;s9s13s22;s16s24s25;d16;s10s11;s2;s3;s4;s5;s6;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s29;/rC:8.7747,-2.2884,0;6.6132,-.4702,0;7.2836,-1.2142,0;.9156,-.4022,0;2.5923,2.0818,0;;1.5812,.3442,0;3.0937,1.2078,0;2.5895,.3345,0;5.701,-.8797,0;6.7853,-2.083,0;1.077,1.2078,0;4.1854,-.0047,0;7.1937,-2.9958,0;8.1884,-3.0985,0;8.5968,-4.0113,0;1.3134,-3.361,0;1.1734,-2.3709,0;2.2388,-3.7402,0;1.9667,-1.7536,0;3.0321,-3.123,0;2.9001,-2.1265,0;4.6997,-2.5921,0;7.0158,-4.7187,0;8.4189,-5.7342,0;9.361,-1.4783,0;1.584,2.0818,0;4.0799,.9981,0;.0999,.9951,0;3.2641,-.4148,0;8.0105,-4.8214,0;9.5915,-4.114,0;5.8025,-1.8749,0;6.7163,.0191,0;7.7808,-1.1611,0;1.0219,-.8908,0;2.8429,2.5145,0;-.4318,-.2521,0;6.9006,-3.4008,0;1.208,-3.8498,0;.8137,-3.3431,0;.6978,-2.5253,0;.9391,-1.9291,0;2.6093,-4.0759,0;1.9721,-4.1632,0;1.5952,-1.419,0;2.2309,-1.3291,0;3.2651,-3.5654,0;3.3998,-2.146,0;4.548,-2.1157,0;4.8513,-3.0686,0;5.1761,-2.4405,0;7.0672,-4.2213,0;6.9645,-5.216,0;6.5185,-4.6673,0;7.9625,-5.9384,0;8.8753,-5.53,0;8.6231,-6.1906,0;-.2733,1.3279,0;
Duplicates	CHEMBL5188882
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188882.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188882.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188882.sdf