CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104791_p0 (4986)

Formula C₂₆H₃₇N₇O₂

MW 479.62

InChIKey WOHFHFBHDZCIKD-GFMZLDGBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 4.159

PSA 142.49

MR 140.945

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.09382

PM7_Total_Energy_ev -5587.1164

PM7_Electronic_Energy_ev -52376.17895

PM7_Dipole_Debye 4.49927

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.687

PM7_LUMO_Energy_ev -0.349

PM7_COSMO_Area_square_ang 514.13

PM7_COSMO_Volue_cubic_ang 598.9

PM7_Electron_Affinity_ev 0.349

PM7_Ionization_Energy_ev 8.687

PM7_Energy_Gap_ev 8.338

PM7_Global_Hardness_ev 4.169

PM7_Global_Softness_ev 0.23986567522187574

PM7_Chemical_Potential_ev -4.518

PM7_Electronigativity_ev 4.518

PM7_Back_Donation_Energy_ev -1.04225

PM7_Electrophilicity_ev 2.4481079395538496

OPENEYE_Name (2~{R})-2-cyclohexyl-2-guanidino-~{N}-[2-[4-[5-(o-tolyl)-1~{H}-pyrazol-3-yl]-1-piperidyl]-2-oxo-ethyl]acetamide

SMILES c1ccc(c(c1)c2cc(n[nH]2)C3CCN(CC3)C(=O)CNC(=O)C(C4CCCCC4)N=C(N)N)C

Canonical_SMILES O=C([C@@H](C1CCCCC1)N=C(N)N)NCC(=O)N1CC[C@H](CC1)c1n[nH]c(c1)c1ccccc1C

InChI 1/C26H37N7O2/c1-17-7-5-6-10-20(17)22-15-21(31-32-22)18-11-13-33(14-12-18)23(34)16-29-25(35)24(30-26(27)28)19-8-3-2-4-9-19/h5-7,10,15,18-19,24H,2-4,8-9,11-14,16H2,1H3,(H,29,35)(H,31,32)(H4,27,28,30)/f/h29,32H,27-28H2

InChI_3D 1S/C26H37N7O2/c1-17-7-5-6-10-20(17)22-15-21(31-32-22)18-11-13-33(14-12-18)23(34)16-29-25(35)24(30-26(27)28)19-8-3-2-4-9-19/h5-7,10,15,18-19,24H,2-4,8-9,11-14,16H2,1H3,(H,29,35)(H,31,32)(H4,27,28,30)/t24-/m1/s1

AuxInfo 1/1/N:24,13,14,15,2,1,4,16,17,3,18,19,20,21,5,25,7,22,23,6,9,8,10,26,11,12,31,32,33,28,27,29,30,34,35/E:(3,4)(8,9)(11,12)(13,14)(27,28)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5;;;;;s13;s13;s14;s15;;;s18;s19;s9s18s19;s16s17;s7;s10;s11s23;d9;d12s26;s8s27;s10s20s21;s12;s12;s11s25;d10;d11;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s26;s29;s31;s31;s32;s32;s33;/rC:2.7644,-5.2786,0;1.9372,-5.8406,0;2.6972,-4.2809,0;1.0336,-5.4002,0;.8778,-2.3109,0;1.7936,-3.8405,0;.9572,-4.398,0;1.7264,-2.8428,0;1.1236,-1.3417,0;0,3.0104,0;2.5981,3.5104,0;3.4641,5.7425,0;6.2296,1.811,0;6.0569,2.796,0;5.4667,1.1644,0;5.1116,3.1379,0;4.5214,1.5064,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.3391,2.4949,0;.0582,-3.96,0;.866,3.5104,0;3.4641,4.0104,0;2.1214,-1.2698,0;2.9641,4.8764,0;2.4961,-2.2019,0;0,2.0104,0;2.9641,6.6085,0;4.4641,5.7425,0;1.7321,4.0104,0;-.866,3.5104,0;2.5981,2.5104,0;3.2139,-5.4977,0;1.973,-6.3393,0;3.112,-4.0017,0;.62,-5.6812,0;.4137,-2.497,0;6.4809,1.3787,0;6.6993,1.9825,0;6.5569,2.796,0;6.1432,3.2885,0;5.218,.7307,0;5.851,.8445,0;5.3616,3.5709,0;4.7292,3.4601,0;4.0214,1.5034,0;4.4365,1.0136,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;3.8699,2.322,0;.2772,-3.5105,0;-.1608,-4.4094,0;-.3913,-3.7409,0;.616,3.9434,0;1.116,3.0774,0;3.8971,4.2604,0;2.9809,-2.3242,0;2.4641,6.6085,0;3.2141,7.0415,0;4.7141,6.1755,0;4.7141,5.3094,0;1.7321,4.5104,0;

Duplicates CHEMBL104791_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104791_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104791_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104791_p0.sdf

Formula	C₂₆H₃₇N₇O₂
MW	479.62
InChIKey	WOHFHFBHDZCIKD-GFMZLDGBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	4.159
PSA	142.49
MR	140.945
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.09382
PM7_Total_Energy_ev	-5587.1164
PM7_Electronic_Energy_ev	-52376.17895
PM7_Dipole_Debye	4.49927
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.687
PM7_LUMO_Energy_ev	-0.349
PM7_COSMO_Area_square_ang	514.13
PM7_COSMO_Volue_cubic_ang	598.9
PM7_Electron_Affinity_ev	0.349
PM7_Ionization_Energy_ev	8.687
PM7_Energy_Gap_ev	8.338
PM7_Global_Hardness_ev	4.169
PM7_Global_Softness_ev	0.23986567522187574
PM7_Chemical_Potential_ev	-4.518
PM7_Electronigativity_ev	4.518
PM7_Back_Donation_Energy_ev	-1.04225
PM7_Electrophilicity_ev	2.4481079395538496
OPENEYE_Name	(2~{R})-2-cyclohexyl-2-guanidino-~{N}-[2-[4-[5-(o-tolyl)-1~{H}-pyrazol-3-yl]-1-piperidyl]-2-oxo-ethyl]acetamide
SMILES	c1ccc(c(c1)c2cc(n[nH]2)C3CCN(CC3)C(=O)CNC(=O)C(C4CCCCC4)N=C(N)N)C
Canonical_SMILES	O=C([C@@H](C1CCCCC1)N=C(N)N)NCC(=O)N1CC[C@H](CC1)c1n[nH]c(c1)c1ccccc1C
InChI	1/C26H37N7O2/c1-17-7-5-6-10-20(17)22-15-21(31-32-22)18-11-13-33(14-12-18)23(34)16-29-25(35)24(30-26(27)28)19-8-3-2-4-9-19/h5-7,10,15,18-19,24H,2-4,8-9,11-14,16H2,1H3,(H,29,35)(H,31,32)(H4,27,28,30)/f/h29,32H,27-28H2
InChI_3D	1S/C26H37N7O2/c1-17-7-5-6-10-20(17)22-15-21(31-32-22)18-11-13-33(14-12-18)23(34)16-29-25(35)24(30-26(27)28)19-8-3-2-4-9-19/h5-7,10,15,18-19,24H,2-4,8-9,11-14,16H2,1H3,(H,29,35)(H,31,32)(H4,27,28,30)/t24-/m1/s1
AuxInfo	1/1/N:24,13,14,15,2,1,4,16,17,3,18,19,20,21,5,25,7,22,23,6,9,8,10,26,11,12,31,32,33,28,27,29,30,34,35/E:(3,4)(8,9)(11,12)(13,14)(27,28)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5;;;;;s13;s13;s14;s15;;;s18;s19;s9s18s19;s16s17;s7;s10;s11s23;d9;d12s26;s8s27;s10s20s21;s12;s12;s11s25;d10;d11;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s26;s29;s31;s31;s32;s32;s33;/rC:2.7644,-5.2786,0;1.9372,-5.8406,0;2.6972,-4.2809,0;1.0336,-5.4002,0;.8778,-2.3109,0;1.7936,-3.8405,0;.9572,-4.398,0;1.7264,-2.8428,0;1.1236,-1.3417,0;0,3.0104,0;2.5981,3.5104,0;3.4641,5.7425,0;6.2296,1.811,0;6.0569,2.796,0;5.4667,1.1644,0;5.1116,3.1379,0;4.5214,1.5064,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.3391,2.4949,0;.0582,-3.96,0;.866,3.5104,0;3.4641,4.0104,0;2.1214,-1.2698,0;2.9641,4.8764,0;2.4961,-2.2019,0;0,2.0104,0;2.9641,6.6085,0;4.4641,5.7425,0;1.7321,4.0104,0;-.866,3.5104,0;2.5981,2.5104,0;3.2139,-5.4977,0;1.973,-6.3393,0;3.112,-4.0017,0;.62,-5.6812,0;.4137,-2.497,0;6.4809,1.3787,0;6.6993,1.9825,0;6.5569,2.796,0;6.1432,3.2885,0;5.218,.7307,0;5.851,.8445,0;5.3616,3.5709,0;4.7292,3.4601,0;4.0214,1.5034,0;4.4365,1.0136,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;3.8699,2.322,0;.2772,-3.5105,0;-.1608,-4.4094,0;-.3913,-3.7409,0;.616,3.9434,0;1.116,3.0774,0;3.8971,4.2604,0;2.9809,-2.3242,0;2.4641,6.6085,0;3.2141,7.0415,0;4.7141,6.1755,0;4.7141,5.3094,0;1.7321,4.5104,0;
Duplicates	CHEMBL104791_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104791_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104791_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104791_p0.sdf