CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104791_p7 (4987)

Formula C₂₆H₃₈N₇O₂

MW 480.63

InChIKey WOHFHFBHDZCIKD-VEFRMCBKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 4.3732

PSA 153.98

MR 141.908

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.5467

PM7_Total_Energy_ev -5595.00218

PM7_Electronic_Energy_ev -54164.36181

PM7_Dipole_Debye 21.92393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.832

PM7_LUMO_Energy_ev -3.471

PM7_COSMO_Area_square_ang 504.83

PM7_COSMO_Volue_cubic_ang 596.12

PM7_Electron_Affinity_ev 3.471

PM7_Ionization_Energy_ev 10.832

PM7_Energy_Gap_ev 7.361

PM7_Global_Hardness_ev 3.6805

PM7_Global_Softness_ev 0.27170221437304715

PM7_Chemical_Potential_ev -7.1515

PM7_Electronigativity_ev 7.1515

PM7_Back_Donation_Energy_ev -0.920125

PM7_Electrophilicity_ev 6.947962539057193

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

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

Canonical_SMILES O=C([C@@H](C1CCCCC1)[NH]=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)/p+1/fC26H38N7O2/h29-30,32H,27-28H2/q+1

InChI_3D 1S/C26H38N7O2/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/h5-7,10,15,18-19,24,30H,2-4,8-9,11-14,16,27-28H2,1H3,(H,29,35)(H,31,32)/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:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;1.7321,5.0104,0;4.0981,4.6444,0;2.0761,9.0051,0;2.8427,8.363,0;1.1347,8.6677,0;2.6662,7.3734,0;.9582,7.6781,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7231,7.0259,0;.0582,-3.96,0;.866,3.5104,0;2.5981,5.5104,0;2.1214,-1.2698,0;3.0981,4.6444,0;2.4961,-2.2019,0;0,2.0104,0;4.5981,3.7784,0;4.5981,5.5104,0;1.7321,4.0104,0;-.866,3.5104,0;.866,5.5104,0;3.2139,-5.4977,0;1.973,-6.3393,0;3.112,-4.0017,0;.62,-5.6812,0;.4137,-2.497,0;1.8273,9.4389,0;2.4594,9.3261,0;3.0928,8.796,0;3.3124,8.1915,0;.6347,8.6691,0;1.0498,9.1604,0;3.1662,7.3734,0;2.754,6.8812,0;.7056,7.2465,0;.489,7.8509,0;-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;1.3388,6.7061,0;.2772,-3.5105,0;-.1608,-4.4094,0;-.3913,-3.7409,0;.616,3.9434,0;1.116,3.0774,0;3.0311,5.7604,0;2.9809,-2.3242,0;4.3481,3.3453,0;5.0981,3.7784,0;5.0981,5.5104,0;4.3481,5.9434,0;2.1651,3.7604,0;2.8481,4.2114,0;

Duplicates CHEMBL104791_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104791_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104791_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104791_p7.sdf

Formula	C₂₆H₃₈N₇O₂
MW	480.63
InChIKey	WOHFHFBHDZCIKD-VEFRMCBKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	4.3732
PSA	153.98
MR	141.908
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.5467
PM7_Total_Energy_ev	-5595.00218
PM7_Electronic_Energy_ev	-54164.36181
PM7_Dipole_Debye	21.92393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.832
PM7_LUMO_Energy_ev	-3.471
PM7_COSMO_Area_square_ang	504.83
PM7_COSMO_Volue_cubic_ang	596.12
PM7_Electron_Affinity_ev	3.471
PM7_Ionization_Energy_ev	10.832
PM7_Energy_Gap_ev	7.361
PM7_Global_Hardness_ev	3.6805
PM7_Global_Softness_ev	0.27170221437304715
PM7_Chemical_Potential_ev	-7.1515
PM7_Electronigativity_ev	7.1515
PM7_Back_Donation_Energy_ev	-0.920125
PM7_Electrophilicity_ev	6.947962539057193
OPENEYE_Name	[(1~{R})-1-cyclohexyl-2-[[2-[4-[5-(o-tolyl)-1~{H}-pyrazol-3-yl]-1-piperidyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]-(diaminomethylene)ammonium
SMILES	c1ccc(c(c1)c2cc(n[nH]2)C3CCN(CC3)C(=O)CNC(=O)C(C4CCCCC4)[NH+]=C(N)N)C
Canonical_SMILES	O=C([C@@H](C1CCCCC1)[NH]=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)/p+1/fC26H38N7O2/h29-30,32H,27-28H2/q+1
InChI_3D	1S/C26H38N7O2/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/h5-7,10,15,18-19,24,30H,2-4,8-9,11-14,16,27-28H2,1H3,(H,29,35)(H,31,32)/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:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;1.7321,5.0104,0;4.0981,4.6444,0;2.0761,9.0051,0;2.8427,8.363,0;1.1347,8.6677,0;2.6662,7.3734,0;.9582,7.6781,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7231,7.0259,0;.0582,-3.96,0;.866,3.5104,0;2.5981,5.5104,0;2.1214,-1.2698,0;3.0981,4.6444,0;2.4961,-2.2019,0;0,2.0104,0;4.5981,3.7784,0;4.5981,5.5104,0;1.7321,4.0104,0;-.866,3.5104,0;.866,5.5104,0;3.2139,-5.4977,0;1.973,-6.3393,0;3.112,-4.0017,0;.62,-5.6812,0;.4137,-2.497,0;1.8273,9.4389,0;2.4594,9.3261,0;3.0928,8.796,0;3.3124,8.1915,0;.6347,8.6691,0;1.0498,9.1604,0;3.1662,7.3734,0;2.754,6.8812,0;.7056,7.2465,0;.489,7.8509,0;-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;1.3388,6.7061,0;.2772,-3.5105,0;-.1608,-4.4094,0;-.3913,-3.7409,0;.616,3.9434,0;1.116,3.0774,0;3.0311,5.7604,0;2.9809,-2.3242,0;4.3481,3.3453,0;5.0981,3.7784,0;5.0981,5.5104,0;4.3481,5.9434,0;2.1651,3.7604,0;2.8481,4.2114,0;
Duplicates	CHEMBL104791_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104791_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104791_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104791_p7.sdf