CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107685_p7_t0 (8219)

Formula C₂₆H₃₇ClN₇O₃

MW 531.08

InChIKey GLKNUOOUFSETKT-MACCTSNYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.25

logP 4.7268

PSA 163.21

MR 148.444

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.8512

PM7_Total_Energy_ev -6143.65454

PM7_Electronic_Energy_ev -58172.15737

PM7_Dipole_Debye 22.76823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.27

PM7_LUMO_Energy_ev -3.299

PM7_COSMO_Area_square_ang 536.34

PM7_COSMO_Volue_cubic_ang 627.28

PM7_Electron_Affinity_ev 3.299

PM7_Ionization_Energy_ev 10.27

PM7_Energy_Gap_ev 6.971

PM7_Global_Hardness_ev 3.4855

PM7_Global_Softness_ev 0.2869028833739779

PM7_Chemical_Potential_ev -6.7845

PM7_Electronigativity_ev 6.7845

PM7_Back_Donation_Energy_ev -0.871375

PM7_Electrophilicity_ev 6.6029895639076175

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

SMILES c1cc(cc(c1c2cc([nH]n2)C3CCN(CC3)C(=O)CNC(=O)C(C4CCCCC4)[NH+]=C(N)N)Cl)OC

Canonical_SMILES COc1ccc(c(c1)Cl)c1n[nH]c(c1)[C@@H]1CCN(CC1)C(=O)CNC(=O)[C@@H](C1CCCCC1)[NH]=C(N)N

InChI 1/C26H36ClN7O3/c1-37-18-7-8-19(20(27)13-18)22-14-21(32-33-22)16-9-11-34(12-10-16)23(35)15-30-25(36)24(31-26(28)29)17-5-3-2-4-6-17/h7-8,13-14,16-17,24H,2-6,9-12,15H2,1H3,(H,30,36)(H,32,33)(H4,28,29,31)/p+1/fC26H37ClN7O3/h30-32H,28-29H2/q+1

InChI_3D 1S/C26H37ClN7O3/c1-37-18-7-8-19(20(27)13-18)22-14-21(32-33-22)16-9-11-34(12-10-16)23(35)15-30-25(36)24(31-26(28)29)17-5-3-2-4-6-17/h7-8,13-14,16-17,24,31H,2-6,9-12,15,28-29H2,1H3,(H,30,36)(H,32,33)/t24-/m1/s1

AuxInfo 1/1/N:24,13,14,15,16,17,2,1,18,19,20,21,3,4,25,22,23,6,5,7,9,8,10,26,11,12,37,31,32,33,28,29,27,30,34,35,36/E:(3,4)(5,6)(9,10)(11,12)(28,29)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;s4s5;d4;;;;;s13;s13;s14;s15;;;s18;s19;s9s18s19;s16s17;;s10;s11s23;d8;d12s26;s9s27;s10s20s21;s12;s12;s11s25;d10;d11;s6s24;s7;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;s26;s29;s31;s31;s32;s32;s33;s28;/rC:2.2167,-3.7055,0;2.2839,-4.7032,0;.553,-4.8248,0;.3976,-1.7379,0;1.3131,-3.2651,0;1.4567,-5.2651,0;.4767,-3.8226,0;1.2459,-2.2674,0;.642,-.7667,0;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;.7002,-6.8233,0;.866,3.5104,0;2.5981,5.5104,0;2.0158,-1.6287,0;3.0981,4.6444,0;1.6412,-.6966,0;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;1.5282,-6.2626,0;-.4223,-3.3845,0;2.6315,-3.4263,0;2.7334,-4.9222,0;.1395,-5.1058,0;-.0661,-1.9248,0;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;.4199,-6.4093,0;.9806,-7.2373,0;.2862,-7.1036,0;.616,3.9434,0;1.116,3.0774,0;3.0311,5.7604,0;1.9064,-.2727,0;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 CHEMBL107685_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107685_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107685_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107685_p7_t0.sdf

Formula	C₂₆H₃₇ClN₇O₃
MW	531.08
InChIKey	GLKNUOOUFSETKT-MACCTSNYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.25
logP	4.7268
PSA	163.21
MR	148.444
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.8512
PM7_Total_Energy_ev	-6143.65454
PM7_Electronic_Energy_ev	-58172.15737
PM7_Dipole_Debye	22.76823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.27
PM7_LUMO_Energy_ev	-3.299
PM7_COSMO_Area_square_ang	536.34
PM7_COSMO_Volue_cubic_ang	627.28
PM7_Electron_Affinity_ev	3.299
PM7_Ionization_Energy_ev	10.27
PM7_Energy_Gap_ev	6.971
PM7_Global_Hardness_ev	3.4855
PM7_Global_Softness_ev	0.2869028833739779
PM7_Chemical_Potential_ev	-6.7845
PM7_Electronigativity_ev	6.7845
PM7_Back_Donation_Energy_ev	-0.871375
PM7_Electrophilicity_ev	6.6029895639076175
OPENEYE_Name	[(1~{R})-2-[[2-[4-[3-(2-chloro-4-methoxy-phenyl)-1~{H}-pyrazol-5-yl]-1-piperidyl]-2-oxo-ethyl]amino]-1-cyclohexyl-2-oxo-ethyl]-(diaminomethylene)ammonium
SMILES	c1cc(cc(c1c2cc([nH]n2)C3CCN(CC3)C(=O)CNC(=O)C(C4CCCCC4)[NH+]=C(N)N)Cl)OC
Canonical_SMILES	COc1ccc(c(c1)Cl)c1n[nH]c(c1)[C@@H]1CCN(CC1)C(=O)CNC(=O)[C@@H](C1CCCCC1)[NH]=C(N)N
InChI	1/C26H36ClN7O3/c1-37-18-7-8-19(20(27)13-18)22-14-21(32-33-22)16-9-11-34(12-10-16)23(35)15-30-25(36)24(31-26(28)29)17-5-3-2-4-6-17/h7-8,13-14,16-17,24H,2-6,9-12,15H2,1H3,(H,30,36)(H,32,33)(H4,28,29,31)/p+1/fC26H37ClN7O3/h30-32H,28-29H2/q+1
InChI_3D	1S/C26H37ClN7O3/c1-37-18-7-8-19(20(27)13-18)22-14-21(32-33-22)16-9-11-34(12-10-16)23(35)15-30-25(36)24(31-26(28)29)17-5-3-2-4-6-17/h7-8,13-14,16-17,24,31H,2-6,9-12,15,28-29H2,1H3,(H,30,36)(H,32,33)/t24-/m1/s1
AuxInfo	1/1/N:24,13,14,15,16,17,2,1,18,19,20,21,3,4,25,22,23,6,5,7,9,8,10,26,11,12,37,31,32,33,28,29,27,30,34,35,36/E:(3,4)(5,6)(9,10)(11,12)(28,29)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;s4s5;d4;;;;;s13;s13;s14;s15;;;s18;s19;s9s18s19;s16s17;;s10;s11s23;d8;d12s26;s9s27;s10s20s21;s12;s12;s11s25;d10;d11;s6s24;s7;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;s26;s29;s31;s31;s32;s32;s33;s28;/rC:2.2167,-3.7055,0;2.2839,-4.7032,0;.553,-4.8248,0;.3976,-1.7379,0;1.3131,-3.2651,0;1.4567,-5.2651,0;.4767,-3.8226,0;1.2459,-2.2674,0;.642,-.7667,0;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;.7002,-6.8233,0;.866,3.5104,0;2.5981,5.5104,0;2.0158,-1.6287,0;3.0981,4.6444,0;1.6412,-.6966,0;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;1.5282,-6.2626,0;-.4223,-3.3845,0;2.6315,-3.4263,0;2.7334,-4.9222,0;.1395,-5.1058,0;-.0661,-1.9248,0;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;.4199,-6.4093,0;.9806,-7.2373,0;.2862,-7.1036,0;.616,3.9434,0;1.116,3.0774,0;3.0311,5.7604,0;1.9064,-.2727,0;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	CHEMBL107685_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107685_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107685_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107685_p7_t0.sdf