CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106368_p0_t1 (6702)

Formula C₂₇H₄₀N₇O₂

MW 494.66

InChIKey BVUICRXIFODRFJ-HWZAXCRRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 79

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 1.37

logP 4.6816

PSA 153.98

MR 146.874

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.99192

PM7_Total_Energy_ev -5745.4745

PM7_Electronic_Energy_ev -55729.75134

PM7_Dipole_Debye 17.8428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.779

PM7_LUMO_Energy_ev -3.277

PM7_COSMO_Area_square_ang 521.96

PM7_COSMO_Volue_cubic_ang 620.81

PM7_Electron_Affinity_ev 3.277

PM7_Ionization_Energy_ev 10.779

PM7_Energy_Gap_ev 7.502

PM7_Global_Hardness_ev 3.751

PM7_Global_Softness_ev 0.26659557451346305

PM7_Chemical_Potential_ev -7.028

PM7_Electronigativity_ev 7.028

PM7_Back_Donation_Energy_ev -0.93775

PM7_Electrophilicity_ev 6.583948813649694

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

SMILES c1cc(c(c(c1)C)C)c2cc(n[nH]2)C3CCN(CC3)C(=O)CNC(=O)C(C4CCCCC4)[NH+]=C(N)N

Canonical_SMILES O=C(N1CC[C@H](CC1)c1cc([nH]n1)c1cccc(c1C)C)CNC(=O)[C@@H](C1CCCCC1)[NH]=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)/p+1/fC27H40N7O2/h30-31,33H,28-29H2/q+1

InChI_3D 1S/C27H40N7O2/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/h6-7,10,15,19-20,25,31H,3-5,8-9,11-14,16,28-29H2,1-2H3,(H,30,36)(H,32,33)/t25-/m1/s1

AuxInfo 1/1/N:24,25,13,14,15,1,3,16,17,2,18,19,20,21,4,26,6,7,22,23,5,9,8,10,27,11,12,31,32,33,34,28,29,30,35,36/E:(4,5)(8,9)(11,12)(13,14)(28,29)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;d4s5;s4;;;;;s13;s13;s14;s15;;;s18;s19;s9s18s19;s16s17;s6;s7;s10;s11s23;d9;s8s28;s10s20s21;s12;s12;s11s26;d12s27;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;s29;s31;s31;s32;s32;s33;s34;/rC:5.1322,-1.9556,0;4.1617,-1.7143,0;5.4141,-2.9151,0;2.1209,-1.2699,0;3.466,-2.4399,0;4.7184,-3.6407,0;3.7409,-3.4068,0;2.4956,-2.1986,0;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;5.0004,-4.6001,0;3.0488,-4.1286,0;.866,3.5104,0;2.5981,5.5104,0;.8777,-2.3114,0;1.7295,-2.8439,0;0,2.0104,0;4.5981,3.7784,0;4.5981,5.5104,0;1.7321,4.0104,0;3.0981,4.6444,0;-.866,3.5104,0;.866,5.5104,0;5.4782,-1.5947,0;4.0228,-1.234,0;5.8998,-3.0336,0;2.3856,-.8456,0;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;4.5206,-4.7411,0;5.4801,-4.4591,0;5.1413,-5.0798,0;2.6879,-3.7826,0;3.4097,-4.4746,0;2.7028,-4.4895,0;.616,3.9434,0;1.116,3.0774,0;3.0311,5.7604,0;1.7648,-3.3426,0;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 CHEMBL106368_p0_t1;CHEMBL106368_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106368_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106368_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106368_p0_t1.sdf

Formula	C₂₇H₄₀N₇O₂
MW	494.66
InChIKey	BVUICRXIFODRFJ-HWZAXCRRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	79
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	1.37
logP	4.6816
PSA	153.98
MR	146.874
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.99192
PM7_Total_Energy_ev	-5745.4745
PM7_Electronic_Energy_ev	-55729.75134
PM7_Dipole_Debye	17.8428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.779
PM7_LUMO_Energy_ev	-3.277
PM7_COSMO_Area_square_ang	521.96
PM7_COSMO_Volue_cubic_ang	620.81
PM7_Electron_Affinity_ev	3.277
PM7_Ionization_Energy_ev	10.779
PM7_Energy_Gap_ev	7.502
PM7_Global_Hardness_ev	3.751
PM7_Global_Softness_ev	0.26659557451346305
PM7_Chemical_Potential_ev	-7.028
PM7_Electronigativity_ev	7.028
PM7_Back_Donation_Energy_ev	-0.93775
PM7_Electrophilicity_ev	6.583948813649694
OPENEYE_Name	[(1~{R})-1-cyclohexyl-2-[[2-[4-[5-(2,3-dimethylphenyl)-1~{H}-pyrazol-3-yl]-1-piperidyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]-(diaminomethylene)ammonium
SMILES	c1cc(c(c(c1)C)C)c2cc(n[nH]2)C3CCN(CC3)C(=O)CNC(=O)C(C4CCCCC4)[NH+]=C(N)N
Canonical_SMILES	O=C(N1CC[C@H](CC1)c1cc([nH]n1)c1cccc(c1C)C)CNC(=O)[C@@H](C1CCCCC1)[NH]=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)/p+1/fC27H40N7O2/h30-31,33H,28-29H2/q+1
InChI_3D	1S/C27H40N7O2/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/h6-7,10,15,19-20,25,31H,3-5,8-9,11-14,16,28-29H2,1-2H3,(H,30,36)(H,32,33)/t25-/m1/s1
AuxInfo	1/1/N:24,25,13,14,15,1,3,16,17,2,18,19,20,21,4,26,6,7,22,23,5,9,8,10,27,11,12,31,32,33,34,28,29,30,35,36/E:(4,5)(8,9)(11,12)(13,14)(28,29)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;d4s5;s4;;;;;s13;s13;s14;s15;;;s18;s19;s9s18s19;s16s17;s6;s7;s10;s11s23;d9;s8s28;s10s20s21;s12;s12;s11s26;d12s27;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;s29;s31;s31;s32;s32;s33;s34;/rC:5.1322,-1.9556,0;4.1617,-1.7143,0;5.4141,-2.9151,0;2.1209,-1.2699,0;3.466,-2.4399,0;4.7184,-3.6407,0;3.7409,-3.4068,0;2.4956,-2.1986,0;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;5.0004,-4.6001,0;3.0488,-4.1286,0;.866,3.5104,0;2.5981,5.5104,0;.8777,-2.3114,0;1.7295,-2.8439,0;0,2.0104,0;4.5981,3.7784,0;4.5981,5.5104,0;1.7321,4.0104,0;3.0981,4.6444,0;-.866,3.5104,0;.866,5.5104,0;5.4782,-1.5947,0;4.0228,-1.234,0;5.8998,-3.0336,0;2.3856,-.8456,0;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;4.5206,-4.7411,0;5.4801,-4.4591,0;5.1413,-5.0798,0;2.6879,-3.7826,0;3.4097,-4.4746,0;2.7028,-4.4895,0;.616,3.9434,0;1.116,3.0774,0;3.0311,5.7604,0;1.7648,-3.3426,0;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	CHEMBL106368_p0_t1;CHEMBL106368_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106368_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106368_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106368_p0_t1.sdf