CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109535_s0_p0 (10244)

Formula C₂₅H₂₈N₄O

MW 400.52

InChIKey GQMKJIVMMQHGLX-WWVARKLMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 5.8109

PSA 91

MR 127.996

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.03567

PM7_Total_Energy_ev -4488.72097

PM7_Electronic_Energy_ev -38043.06393

PM7_Dipole_Debye 1.03927

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.793

PM7_LUMO_Energy_ev -1.436

PM7_COSMO_Area_square_ang 440.68

PM7_COSMO_Volue_cubic_ang 497.13

PM7_Electron_Affinity_ev 1.436

PM7_Ionization_Energy_ev 8.793

PM7_Energy_Gap_ev 7.357

PM7_Global_Hardness_ev 3.6785

PM7_Global_Softness_ev 0.27184993883376374

PM7_Chemical_Potential_ev -5.1145

PM7_Electronigativity_ev 5.1145

PM7_Back_Donation_Energy_ev -0.919625

PM7_Electrophilicity_ev 3.5555403357346744

OPENEYE_Name 6-carbamimidoyl-~{N}-[(1~{R})-1-isobutyl-1,2,3,4-tetrahydroisoquinolin-7-yl]naphthalene-2-carboxamide

SMILES c1cc(cc2c1cc(cc2)C(=O)Nc3ccc4c(c3)C(NCC4)CC(C)C)C(=N)N

Canonical_SMILES CC(C[C@H]1NCCc2c1cc(cc2)NC(=O)c1ccc2c(c1)ccc(c2)C(=N)N)C

InChI 1/C25H28N4O/c1-15(2)11-23-22-14-21(8-7-16(22)9-10-28-23)29-25(30)20-6-4-17-12-19(24(26)27)5-3-18(17)13-20/h3-8,12-15,23,28H,9-11H2,1-2H3,(H3,26,27)(H,29,30)/f/h26,29H,27H2

InChI_3D 1S/C25H28N4O/c1-15(2)11-23-22-14-21(8-7-16(22)9-10-28-23)29-25(30)20-6-4-17-12-19(24(26)27)5-3-18(17)13-20/h3-8,12-15,23,28H,9-11H2,1-2H3,(H3,26,27)(H,29,30)/t23-/m1/s1

AuxInfo 1/1/N:22,23,1,2,3,4,5,6,19,20,24,7,8,9,25,14,10,11,12,13,16,15,21,17,18,26,28,27,29,30/E:(1,2)(26,27)/F:m/E:(1,2)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;;s2s7;s1s8d10;s3d7;s4d8;s5;s9d14;s6d9;s12;s13;s14;s19;s15;;;s21;s22s23s24;w17;s20s21;s17;s16s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s27;s28;s28;s29;/rC:-3.4712,4.0082,0;-4.3393,1.4963,0;-4.3463,4.5036,0;-3.4685,.9949,0;.8707,-.4993,0;;-5.2104,2.9978,0;-2.6015,2.5089,0;.8707,1.5185,0;-4.3433,2.4963,0;-3.4743,3.0026,0;-5.2159,3.9984,0;-2.5995,1.5012,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;-6.084,4.4948,0;-1.732,1.0038,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;2.0968,3.6883,0;.6882,3.814,0;1.9711,2.2797,0;1.3296,3.0468,0;-6.0881,5.4948,0;3.4848,1.0014,0;-6.9479,3.9912,0;-.8675,1.5063,0;-1.7291,.0038,0;-3.0389,4.2593,0;-4.7717,1.2452,0;-4.3491,5.0035,0;-3.4672,.4949,0;.8712,-.9993,0;-.4326,-.2506,0;-5.6428,2.7468,0;-2.1698,2.7612,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;1.7761,4.0719,0;2.4175,3.3047,0;2.4804,4.009,0;1.0717,4.1347,0;.3046,3.4933,0;.3674,4.1976,0;1.5875,1.9589,0;2.3546,2.6004,0;.946,2.7261,0;-6.5221,5.743,0;3.9191,1.2491,0;-6.9459,3.4912,0;-7.382,4.2395,0;-.869,2.0063,0;

Duplicates CHEMBL109535_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109535_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109535_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109535_s0_p0.sdf

Formula	C₂₅H₂₈N₄O
MW	400.52
InChIKey	GQMKJIVMMQHGLX-WWVARKLMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	5.8109
PSA	91
MR	127.996
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.03567
PM7_Total_Energy_ev	-4488.72097
PM7_Electronic_Energy_ev	-38043.06393
PM7_Dipole_Debye	1.03927
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.793
PM7_LUMO_Energy_ev	-1.436
PM7_COSMO_Area_square_ang	440.68
PM7_COSMO_Volue_cubic_ang	497.13
PM7_Electron_Affinity_ev	1.436
PM7_Ionization_Energy_ev	8.793
PM7_Energy_Gap_ev	7.357
PM7_Global_Hardness_ev	3.6785
PM7_Global_Softness_ev	0.27184993883376374
PM7_Chemical_Potential_ev	-5.1145
PM7_Electronigativity_ev	5.1145
PM7_Back_Donation_Energy_ev	-0.919625
PM7_Electrophilicity_ev	3.5555403357346744
OPENEYE_Name	6-carbamimidoyl-~{N}-[(1~{R})-1-isobutyl-1,2,3,4-tetrahydroisoquinolin-7-yl]naphthalene-2-carboxamide
SMILES	c1cc(cc2c1cc(cc2)C(=O)Nc3ccc4c(c3)C(NCC4)CC(C)C)C(=N)N
Canonical_SMILES	CC(C[C@H]1NCCc2c1cc(cc2)NC(=O)c1ccc2c(c1)ccc(c2)C(=N)N)C
InChI	1/C25H28N4O/c1-15(2)11-23-22-14-21(8-7-16(22)9-10-28-23)29-25(30)20-6-4-17-12-19(24(26)27)5-3-18(17)13-20/h3-8,12-15,23,28H,9-11H2,1-2H3,(H3,26,27)(H,29,30)/f/h26,29H,27H2
InChI_3D	1S/C25H28N4O/c1-15(2)11-23-22-14-21(8-7-16(22)9-10-28-23)29-25(30)20-6-4-17-12-19(24(26)27)5-3-18(17)13-20/h3-8,12-15,23,28H,9-11H2,1-2H3,(H3,26,27)(H,29,30)/t23-/m1/s1
AuxInfo	1/1/N:22,23,1,2,3,4,5,6,19,20,24,7,8,9,25,14,10,11,12,13,16,15,21,17,18,26,28,27,29,30/E:(1,2)(26,27)/F:m/E:(1,2)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;;s2s7;s1s8d10;s3d7;s4d8;s5;s9d14;s6d9;s12;s13;s14;s19;s15;;;s21;s22s23s24;w17;s20s21;s17;s16s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s27;s28;s28;s29;/rC:-3.4712,4.0082,0;-4.3393,1.4963,0;-4.3463,4.5036,0;-3.4685,.9949,0;.8707,-.4993,0;;-5.2104,2.9978,0;-2.6015,2.5089,0;.8707,1.5185,0;-4.3433,2.4963,0;-3.4743,3.0026,0;-5.2159,3.9984,0;-2.5995,1.5012,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;-6.084,4.4948,0;-1.732,1.0038,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;2.0968,3.6883,0;.6882,3.814,0;1.9711,2.2797,0;1.3296,3.0468,0;-6.0881,5.4948,0;3.4848,1.0014,0;-6.9479,3.9912,0;-.8675,1.5063,0;-1.7291,.0038,0;-3.0389,4.2593,0;-4.7717,1.2452,0;-4.3491,5.0035,0;-3.4672,.4949,0;.8712,-.9993,0;-.4326,-.2506,0;-5.6428,2.7468,0;-2.1698,2.7612,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;1.7761,4.0719,0;2.4175,3.3047,0;2.4804,4.009,0;1.0717,4.1347,0;.3046,3.4933,0;.3674,4.1976,0;1.5875,1.9589,0;2.3546,2.6004,0;.946,2.7261,0;-6.5221,5.743,0;3.9191,1.2491,0;-6.9459,3.4912,0;-7.382,4.2395,0;-.869,2.0063,0;
Duplicates	CHEMBL109535_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109535_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109535_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109535_s0_p0.sdf