CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106368_p0_t0 (6701)

Formula C₂₇H₃₉N₇O₂

MW 493.65

InChIKey BVUICRXIFODRFJ-JKRWCZLMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 78

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 1.37

logP 4.4674

PSA 142.49

MR 145.911

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.0233

PM7_Total_Energy_ev -5737.10823

PM7_Electronic_Energy_ev -54505.12875

PM7_Dipole_Debye 5.97841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.771

PM7_LUMO_Energy_ev 0.132

PM7_COSMO_Area_square_ang 533.21

PM7_COSMO_Volue_cubic_ang 620.97

PM7_Electron_Affinity_ev -0.132

PM7_Ionization_Energy_ev 8.771

PM7_Energy_Gap_ev 8.903

PM7_Global_Hardness_ev 4.4515

PM7_Global_Softness_ev 0.2246433786364147

PM7_Chemical_Potential_ev -4.3195

PM7_Electronigativity_ev 4.3195

PM7_Back_Donation_Energy_ev -1.112875

PM7_Electrophilicity_ev 2.0957070931146804

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

SMILES c1cc(c(c(c1)C)C)c2cc([nH]n2)C3CCN(CC3)C(=O)CNC(=O)C(C4CCCCC4)N=C(N)N

Canonical_SMILES O=C(N1CC[C@H](CC1)c1[nH]nc(c1)c1cccc(c1C)C)CNC(=O)[C@@H](C1CCCCC1)N=C(N)N

InChI 1/C27H39N7O2/c1-17-7-6-10-21(18(17)2)23-15-22(32-33-23)19-11-13-34(14-12-19)24(35)16-30-26(36)25(31-27(28)29)20-8-4-3-5-9-20/h6-7,10,15,19-20,25H,3-5,8-9,11-14,16H2,1-2H3,(H,30,36)(H,32,33)(H4,28,29,31)/f/h30,32H,28-29H2

InChI_3D 1S/C27H39N7O2/c1-17-7-6-10-21(18(17)2)23-15-22(32-33-23)19-11-13-34(14-12-19)24(35)16-30-26(36)25(31-27(28)29)20-8-4-3-5-9-20/h6-7,10,15,19-20,25H,3-5,8-9,11-14,16H2,1-2H3,(H,30,36)(H,32,33)(H4,28,29,31)/t25-/m1/s1

AuxInfo 1/1/N:24,25,13,14,15,1,3,16,17,2,18,19,20,21,4,26,6,7,22,23,5,9,8,10,27,11,12,32,33,34,29,30,28,31,35,36/E:(4,5)(8,9)(11,12)(13,14)(28,29)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;s4s5;d4;;;;;s13;s13;s14;s15;;;s18;s19;s9s18s19;s16s17;s6;s7;s10;s11s23;d8;d12s27;s9s28;s10s20s21;s12;s12;s11s26;d10;d11;s1;s2;s3;s4;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;s25;s26;s26;s27;s30;s32;s32;s33;s33;s34;/rC:2.7654,-5.2782,0;2.6982,-4.2805,0;1.9382,-5.8401,0;.8792,-2.3129,0;1.7946,-3.8401,0;1.0346,-5.3998,0;.9582,-4.3976,0;1.7274,-2.8424,0;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;.2074,-5.9618,0;.0592,-3.9595,0;.866,3.5104,0;3.4641,4.0104,0;2.4974,-2.2037,0;2.9641,4.8764,0;2.1227,-1.2716,0;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;3.2149,-5.4972,0;3.113,-4.0013,0;1.974,-6.3389,0;.4154,-2.4998,0;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;-.0736,-5.5482,0;.4884,-6.3753,0;-.2062,-6.2427,0;.2783,-3.5101,0;-.1598,-4.409,0;-.3902,-3.7405,0;.616,3.9434,0;1.116,3.0774,0;3.8971,4.2604,0;2.388,-.8477,0;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 CHEMBL106368_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106368_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106368_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106368_p0_t0.sdf

Formula	C₂₇H₃₉N₇O₂
MW	493.65
InChIKey	BVUICRXIFODRFJ-JKRWCZLMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	78
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	1.37
logP	4.4674
PSA	142.49
MR	145.911
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.0233
PM7_Total_Energy_ev	-5737.10823
PM7_Electronic_Energy_ev	-54505.12875
PM7_Dipole_Debye	5.97841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.771
PM7_LUMO_Energy_ev	0.132
PM7_COSMO_Area_square_ang	533.21
PM7_COSMO_Volue_cubic_ang	620.97
PM7_Electron_Affinity_ev	-0.132
PM7_Ionization_Energy_ev	8.771
PM7_Energy_Gap_ev	8.903
PM7_Global_Hardness_ev	4.4515
PM7_Global_Softness_ev	0.2246433786364147
PM7_Chemical_Potential_ev	-4.3195
PM7_Electronigativity_ev	4.3195
PM7_Back_Donation_Energy_ev	-1.112875
PM7_Electrophilicity_ev	2.0957070931146804
OPENEYE_Name	(2~{R})-2-cyclohexyl-~{N}-[2-[4-[3-(2,3-dimethylphenyl)-1~{H}-pyrazol-5-yl]-1-piperidyl]-2-oxo-ethyl]-2-guanidino-acetamide
SMILES	c1cc(c(c(c1)C)C)c2cc([nH]n2)C3CCN(CC3)C(=O)CNC(=O)C(C4CCCCC4)N=C(N)N
Canonical_SMILES	O=C(N1CC[C@H](CC1)c1[nH]nc(c1)c1cccc(c1C)C)CNC(=O)[C@@H](C1CCCCC1)N=C(N)N
InChI	1/C27H39N7O2/c1-17-7-6-10-21(18(17)2)23-15-22(32-33-23)19-11-13-34(14-12-19)24(35)16-30-26(36)25(31-27(28)29)20-8-4-3-5-9-20/h6-7,10,15,19-20,25H,3-5,8-9,11-14,16H2,1-2H3,(H,30,36)(H,32,33)(H4,28,29,31)/f/h30,32H,28-29H2
InChI_3D	1S/C27H39N7O2/c1-17-7-6-10-21(18(17)2)23-15-22(32-33-23)19-11-13-34(14-12-19)24(35)16-30-26(36)25(31-27(28)29)20-8-4-3-5-9-20/h6-7,10,15,19-20,25H,3-5,8-9,11-14,16H2,1-2H3,(H,30,36)(H,32,33)(H4,28,29,31)/t25-/m1/s1
AuxInfo	1/1/N:24,25,13,14,15,1,3,16,17,2,18,19,20,21,4,26,6,7,22,23,5,9,8,10,27,11,12,32,33,34,29,30,28,31,35,36/E:(4,5)(8,9)(11,12)(13,14)(28,29)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;s4s5;d4;;;;;s13;s13;s14;s15;;;s18;s19;s9s18s19;s16s17;s6;s7;s10;s11s23;d8;d12s27;s9s28;s10s20s21;s12;s12;s11s26;d10;d11;s1;s2;s3;s4;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;s25;s26;s26;s27;s30;s32;s32;s33;s33;s34;/rC:2.7654,-5.2782,0;2.6982,-4.2805,0;1.9382,-5.8401,0;.8792,-2.3129,0;1.7946,-3.8401,0;1.0346,-5.3998,0;.9582,-4.3976,0;1.7274,-2.8424,0;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;.2074,-5.9618,0;.0592,-3.9595,0;.866,3.5104,0;3.4641,4.0104,0;2.4974,-2.2037,0;2.9641,4.8764,0;2.1227,-1.2716,0;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;3.2149,-5.4972,0;3.113,-4.0013,0;1.974,-6.3389,0;.4154,-2.4998,0;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;-.0736,-5.5482,0;.4884,-6.3753,0;-.2062,-6.2427,0;.2783,-3.5101,0;-.1598,-4.409,0;-.3902,-3.7405,0;.616,3.9434,0;1.116,3.0774,0;3.8971,4.2604,0;2.388,-.8477,0;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	CHEMBL106368_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106368_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106368_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106368_p0_t0.sdf