CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106816_p0 (7230)

Formula C₃₅H₄₁Cl₂N₅O₃

MW 650.65

InChIKey NOGCECXKCJDXDN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 90

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.41

logP 5.6914

PSA 98.98

MR 190.168

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.44238

PM7_Total_Energy_ev -7203.58143

PM7_Electronic_Energy_ev -76641.59323

PM7_Dipole_Debye 3.62595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.26

PM7_LUMO_Energy_ev -0.795

PM7_COSMO_Area_square_ang 626.8

PM7_COSMO_Volue_cubic_ang 777.48

PM7_Electron_Affinity_ev 0.795

PM7_Ionization_Energy_ev 9.26

PM7_Energy_Gap_ev 8.465

PM7_Global_Hardness_ev 4.2325

PM7_Global_Softness_ev 0.23626698168930893

PM7_Chemical_Potential_ev -5.0275

PM7_Electronigativity_ev 5.0275

PM7_Back_Donation_Energy_ev -1.058125

PM7_Electrophilicity_ev 2.9859133195510927

OPENEYE_Name (2~{S})-2-amino-1-[4-[[2-[(2~{R})-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxo-ethyl]amino]-1-piperidyl]-3-phenyl-propan-1-one

SMILES c1ccc(cc1)CC(C(=O)N2CCC(CC2)NCC(=O)N3CCN(CC3c4ccc(c(c4)Cl)Cl)C(=O)c5cc(cc(c5)C)C)N

Canonical_SMILES Cc1cc(C)cc(c1)C(=O)N1CCN([C@@H](C1)c1ccc(c(c1)Cl)Cl)C(=O)CN[C@@H]1CCN(CC1)C(=O)[C@H](Cc1ccccc1)N

InChI 1/C35H41Cl2N5O3/c1-23-16-24(2)18-27(17-23)34(44)41-14-15-42(32(22-41)26-8-9-29(36)30(37)20-26)33(43)21-39-28-10-12-40(13-11-28)35(45)31(38)19-25-6-4-3-5-7-25/h3-9,16-18,20,28,31-32,39H,10-15,19,21-22,38H2,1-2H3

InChI_3D 1S/C35H41Cl2N5O3/c1-23-16-24(2)18-27(17-23)34(44)41-14-15-42(32(22-41)26-8-9-29(36)30(37)20-26)33(43)21-39-28-10-12-40(13-11-28)35(45)31(38)19-25-6-4-3-5-7-25/h3-9,16-18,20,28,31-32,39H,10-15,19,21-22,38H2,1-2H3/t31-,32-/m0/s1

AuxInfo 1/0/N:31,32,1,2,3,5,6,4,7,22,23,24,25,26,27,11,8,9,33,10,34,28,15,16,14,13,12,30,17,18,35,29,20,19,21,44,45,39,40,37,36,38,42,41,43/E:(1,2)(4,5)(6,7)(10,11)(12,13)(17,18)(23,24)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;;d8s9;s4d10;d5s6;s8d11;d9s11;s7;s10d17;s12;;;;;s22;s23;;s26;;s13s28;s22s23;s15;s16;s14;s20;s21s33;s19s26s28;s21s24s25;s20s27s29;s35;s30s34;d19;d20;d21;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s39;s39;s40;/rC:-4.3391,5.5156,0;-4.342,4.5156,0;-3.4745,6.0181,0;-.0414,-7.2146,0;-3.4715,4.013,0;-2.604,5.5155,0;-.6802,-7.9841,0;5.0805,-5.0538,0;5.3827,-6.7624,0;-1.3733,-6.1025,0;6.7112,-5.6465,0;4.7362,-5.9927,0;-.383,-6.2747,0;-2.5981,4.5104,0;6.0647,-4.8768,0;6.3735,-6.5932,0;-1.6705,-7.8119,0;-2.0221,-6.8703,0;3.0125,-6.2949,0;.4377,-3.2204,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.7159,-4.5898,0;2.0706,-3.8192,0;1.3859,-5.7036,0;.7406,-4.933,0;;6.4049,-3.9364,0;7.0166,-7.3589,0;-1.7321,4.0104,0;.7807,-2.281,0;-.866,3.5104,0;2.3704,-5.5282,0;0,2.0104,0;1.0798,-3.9871,0;-.366,4.3764,0;1.1236,-1.3417,0;2.6695,-7.2342,0;-.5473,-3.3931,0;.866,3.5104,0;-2.3092,-8.5814,0;-3.0073,-6.699,0;-4.7721,5.7656,0;-4.7754,4.2662,0;-3.4753,6.5181,0;.4512,-7.3002,0;-3.473,3.513,0;-2.1717,5.7668,0;-.5073,-8.4532,0;4.7589,-4.6709,0;5.2105,-7.2318,0;-1.5441,-5.6326,0;7.2033,-5.558,0;-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;3.1482,-4.841,0;3.0381,-4.2074,0;2.5043,-3.5705,0;1.9019,-3.3486,0;.9529,-5.9536,0;1.5573,-6.1733,0;.3069,-4.6843,0;-.321,-.3833,0;5.9347,-3.7663,0;6.8751,-4.1065,0;6.575,-3.4662,0;6.6338,-7.6805,0;7.3995,-7.0374,0;7.3382,-7.7418,0;-1.9821,3.5774,0;-1.4821,4.4434,0;1.2503,-2.4525,0;.311,-2.1096,0;-1.116,3.0774,0;.134,4.3764,0;-.616,4.8094,0;1.6161,-1.2553,0;

Duplicates CHEMBL106816_p0;CHEMBL108955_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106816_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106816_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106816_p0.sdf

Formula	C₃₅H₄₁Cl₂N₅O₃
MW	650.65
InChIKey	NOGCECXKCJDXDN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	90
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.41
logP	5.6914
PSA	98.98
MR	190.168
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.44238
PM7_Total_Energy_ev	-7203.58143
PM7_Electronic_Energy_ev	-76641.59323
PM7_Dipole_Debye	3.62595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.26
PM7_LUMO_Energy_ev	-0.795
PM7_COSMO_Area_square_ang	626.8
PM7_COSMO_Volue_cubic_ang	777.48
PM7_Electron_Affinity_ev	0.795
PM7_Ionization_Energy_ev	9.26
PM7_Energy_Gap_ev	8.465
PM7_Global_Hardness_ev	4.2325
PM7_Global_Softness_ev	0.23626698168930893
PM7_Chemical_Potential_ev	-5.0275
PM7_Electronigativity_ev	5.0275
PM7_Back_Donation_Energy_ev	-1.058125
PM7_Electrophilicity_ev	2.9859133195510927
OPENEYE_Name	(2~{S})-2-amino-1-[4-[[2-[(2~{R})-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxo-ethyl]amino]-1-piperidyl]-3-phenyl-propan-1-one
SMILES	c1ccc(cc1)CC(C(=O)N2CCC(CC2)NCC(=O)N3CCN(CC3c4ccc(c(c4)Cl)Cl)C(=O)c5cc(cc(c5)C)C)N
Canonical_SMILES	Cc1cc(C)cc(c1)C(=O)N1CCN([C@@H](C1)c1ccc(c(c1)Cl)Cl)C(=O)CN[C@@H]1CCN(CC1)C(=O)[C@H](Cc1ccccc1)N
InChI	1/C35H41Cl2N5O3/c1-23-16-24(2)18-27(17-23)34(44)41-14-15-42(32(22-41)26-8-9-29(36)30(37)20-26)33(43)21-39-28-10-12-40(13-11-28)35(45)31(38)19-25-6-4-3-5-7-25/h3-9,16-18,20,28,31-32,39H,10-15,19,21-22,38H2,1-2H3
InChI_3D	1S/C35H41Cl2N5O3/c1-23-16-24(2)18-27(17-23)34(44)41-14-15-42(32(22-41)26-8-9-29(36)30(37)20-26)33(43)21-39-28-10-12-40(13-11-28)35(45)31(38)19-25-6-4-3-5-7-25/h3-9,16-18,20,28,31-32,39H,10-15,19,21-22,38H2,1-2H3/t31-,32-/m0/s1
AuxInfo	1/0/N:31,32,1,2,3,5,6,4,7,22,23,24,25,26,27,11,8,9,33,10,34,28,15,16,14,13,12,30,17,18,35,29,20,19,21,44,45,39,40,37,36,38,42,41,43/E:(1,2)(4,5)(6,7)(10,11)(12,13)(17,18)(23,24)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;;d8s9;s4d10;d5s6;s8d11;d9s11;s7;s10d17;s12;;;;;s22;s23;;s26;;s13s28;s22s23;s15;s16;s14;s20;s21s33;s19s26s28;s21s24s25;s20s27s29;s35;s30s34;d19;d20;d21;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s39;s39;s40;/rC:-4.3391,5.5156,0;-4.342,4.5156,0;-3.4745,6.0181,0;-.0414,-7.2146,0;-3.4715,4.013,0;-2.604,5.5155,0;-.6802,-7.9841,0;5.0805,-5.0538,0;5.3827,-6.7624,0;-1.3733,-6.1025,0;6.7112,-5.6465,0;4.7362,-5.9927,0;-.383,-6.2747,0;-2.5981,4.5104,0;6.0647,-4.8768,0;6.3735,-6.5932,0;-1.6705,-7.8119,0;-2.0221,-6.8703,0;3.0125,-6.2949,0;.4377,-3.2204,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.7159,-4.5898,0;2.0706,-3.8192,0;1.3859,-5.7036,0;.7406,-4.933,0;;6.4049,-3.9364,0;7.0166,-7.3589,0;-1.7321,4.0104,0;.7807,-2.281,0;-.866,3.5104,0;2.3704,-5.5282,0;0,2.0104,0;1.0798,-3.9871,0;-.366,4.3764,0;1.1236,-1.3417,0;2.6695,-7.2342,0;-.5473,-3.3931,0;.866,3.5104,0;-2.3092,-8.5814,0;-3.0073,-6.699,0;-4.7721,5.7656,0;-4.7754,4.2662,0;-3.4753,6.5181,0;.4512,-7.3002,0;-3.473,3.513,0;-2.1717,5.7668,0;-.5073,-8.4532,0;4.7589,-4.6709,0;5.2105,-7.2318,0;-1.5441,-5.6326,0;7.2033,-5.558,0;-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;3.1482,-4.841,0;3.0381,-4.2074,0;2.5043,-3.5705,0;1.9019,-3.3486,0;.9529,-5.9536,0;1.5573,-6.1733,0;.3069,-4.6843,0;-.321,-.3833,0;5.9347,-3.7663,0;6.8751,-4.1065,0;6.575,-3.4662,0;6.6338,-7.6805,0;7.3995,-7.0374,0;7.3382,-7.7418,0;-1.9821,3.5774,0;-1.4821,4.4434,0;1.2503,-2.4525,0;.311,-2.1096,0;-1.116,3.0774,0;.134,4.3764,0;-.616,4.8094,0;1.6161,-1.2553,0;
Duplicates	CHEMBL106816_p0;CHEMBL108955_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106816_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106816_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106816_p0.sdf