CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106816_p7 (7231)

Formula C₃₅H₄₃Cl₂N₅O₃

MW 652.66

InChIKey NOGCECXKCJDXDN-CKUCTJELNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 88

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 92

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.41

logP 2.8572

PSA 105.18

MR 192.683

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 253.16956

PM7_Total_Energy_ev -7215.92912

PM7_Electronic_Energy_ev -78271.15504

PM7_Dipole_Debye 43.25517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.256

PM7_LUMO_Energy_ev -5.875

PM7_COSMO_Area_square_ang 615.32

PM7_COSMO_Volue_cubic_ang 793.08

PM7_Electron_Affinity_ev 5.875

PM7_Ionization_Energy_ev 12.256

PM7_Energy_Gap_ev 6.381

PM7_Global_Hardness_ev 3.1905

PM7_Global_Softness_ev 0.3134304967873374

PM7_Chemical_Potential_ev -9.0655

PM7_Electronigativity_ev 9.0655

PM7_Back_Donation_Energy_ev -0.797625

PM7_Electrophilicity_ev 12.87937474533772

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

SMILES c1ccc(cc1)CC(C(=O)N2CCC(CC2)[NH2+]CC(=O)N3CCN(CC3c4ccc(c(c4)Cl)Cl)C(=O)c5cc(cc(c5)C)C)[NH3+]

Canonical_SMILES Cc1cc(C)cc(c1)C(=O)N1CCN([C@@H](C1)c1ccc(c(c1)Cl)Cl)C(=O)C[NH2+][C@@H]1CCN(CC1)C(=O)[C@H](Cc1ccccc1)[NH3+]

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/p+2/fC35H43Cl2N5O3/h38-39H/q+2

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/p+2/t31-,32-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;s40;/rC:1.1392,6.9835,0;.1391,6.9864,0;1.6417,6.1189,0;4.2171,-6.468,0;-.3635,6.1159,0;1.1391,5.2484,0;5.0795,-6.9742,0;-1.0355,-7.8831,0;-1.3378,-6.1745,0;5.0912,-4.9691,0;-2.6663,-7.2904,0;-.6912,-6.9442,0;4.2185,-5.4679,0;.134,5.2425,0;-2.0198,-8.0601,0;-2.3286,-6.3437,0;5.9522,-6.4754,0;5.9625,-5.4703,0;1.0325,-6.642,0;2.4077,-2.875,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.7312,-4.9378,0;1.0759,-3.9936,0;2.3608,-5.5327,0;2.7055,-4.5885,0;;-2.36,-9.0005,0;-2.9717,-5.578,0;-.366,4.3764,0;1.7656,-2.1083,0;-.866,3.5104,0;1.3754,-5.7027,0;0,2.0104,0;2.0647,-3.8144,0;-1.7321,4.0104,0;1.1236,-1.3417,0;1.6745,-7.4087,0;3.3926,-2.7023,0;.866,3.5104,0;6.8145,-6.9817,0;6.8307,-4.9741,0;1.3892,7.4165,0;-.1102,7.4198,0;2.1417,6.1196,0;3.783,-6.7161,0;-.8635,6.1174,0;1.3904,4.8161,0;5.0766,-7.4742,0;-.714,-8.266,0;-1.1656,-5.7051,0;5.0919,-4.4691,0;-3.1584,-7.3789,0;-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;.4102,-5.3211,0;.2982,-4.6878,0;.5834,-3.9073,0;1.0745,-3.4936,0;2.8531,-5.6204,0;2.3594,-6.0327,0;3.0287,-4.2071,0;-.321,-.3833,0;-2.8302,-8.8304,0;-1.8898,-9.1706,0;-2.5301,-9.4707,0;-2.5888,-5.2564,0;-3.3546,-5.8996,0;-3.2933,-5.1951,0;-.799,4.6264,0;.067,4.1264,0;1.3823,-2.4294,0;2.149,-1.7873,0;-1.116,3.0774,0;-1.4821,4.4434,0;-1.9821,3.5774,0;1.5069,-1.0206,0;-2.1651,4.2604,0;.7402,-1.6627,0;

Duplicates CHEMBL106816_p7;CHEMBL108955_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106816_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106816_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106816_p7.sdf

Formula	C₃₅H₄₃Cl₂N₅O₃
MW	652.66
InChIKey	NOGCECXKCJDXDN-CKUCTJELNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	88
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	92
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.41
logP	2.8572
PSA	105.18
MR	192.683
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	253.16956
PM7_Total_Energy_ev	-7215.92912
PM7_Electronic_Energy_ev	-78271.15504
PM7_Dipole_Debye	43.25517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.256
PM7_LUMO_Energy_ev	-5.875
PM7_COSMO_Area_square_ang	615.32
PM7_COSMO_Volue_cubic_ang	793.08
PM7_Electron_Affinity_ev	5.875
PM7_Ionization_Energy_ev	12.256
PM7_Energy_Gap_ev	6.381
PM7_Global_Hardness_ev	3.1905
PM7_Global_Softness_ev	0.3134304967873374
PM7_Chemical_Potential_ev	-9.0655
PM7_Electronigativity_ev	9.0655
PM7_Back_Donation_Energy_ev	-0.797625
PM7_Electrophilicity_ev	12.87937474533772
OPENEYE_Name	[1-[(2~{S})-2-azaniumyl-3-phenyl-propanoyl]-4-piperidyl]-[2-[(2~{R})-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)N2CCC(CC2)[NH2+]CC(=O)N3CCN(CC3c4ccc(c(c4)Cl)Cl)C(=O)c5cc(cc(c5)C)C)[NH3+]
Canonical_SMILES	Cc1cc(C)cc(c1)C(=O)N1CCN([C@@H](C1)c1ccc(c(c1)Cl)Cl)C(=O)C[NH2+][C@@H]1CCN(CC1)C(=O)[C@H](Cc1ccccc1)[NH3+]
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/p+2/fC35H43Cl2N5O3/h38-39H/q+2
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/p+2/t31-,32-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;s40;/rC:1.1392,6.9835,0;.1391,6.9864,0;1.6417,6.1189,0;4.2171,-6.468,0;-.3635,6.1159,0;1.1391,5.2484,0;5.0795,-6.9742,0;-1.0355,-7.8831,0;-1.3378,-6.1745,0;5.0912,-4.9691,0;-2.6663,-7.2904,0;-.6912,-6.9442,0;4.2185,-5.4679,0;.134,5.2425,0;-2.0198,-8.0601,0;-2.3286,-6.3437,0;5.9522,-6.4754,0;5.9625,-5.4703,0;1.0325,-6.642,0;2.4077,-2.875,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.7312,-4.9378,0;1.0759,-3.9936,0;2.3608,-5.5327,0;2.7055,-4.5885,0;;-2.36,-9.0005,0;-2.9717,-5.578,0;-.366,4.3764,0;1.7656,-2.1083,0;-.866,3.5104,0;1.3754,-5.7027,0;0,2.0104,0;2.0647,-3.8144,0;-1.7321,4.0104,0;1.1236,-1.3417,0;1.6745,-7.4087,0;3.3926,-2.7023,0;.866,3.5104,0;6.8145,-6.9817,0;6.8307,-4.9741,0;1.3892,7.4165,0;-.1102,7.4198,0;2.1417,6.1196,0;3.783,-6.7161,0;-.8635,6.1174,0;1.3904,4.8161,0;5.0766,-7.4742,0;-.714,-8.266,0;-1.1656,-5.7051,0;5.0919,-4.4691,0;-3.1584,-7.3789,0;-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;.4102,-5.3211,0;.2982,-4.6878,0;.5834,-3.9073,0;1.0745,-3.4936,0;2.8531,-5.6204,0;2.3594,-6.0327,0;3.0287,-4.2071,0;-.321,-.3833,0;-2.8302,-8.8304,0;-1.8898,-9.1706,0;-2.5301,-9.4707,0;-2.5888,-5.2564,0;-3.3546,-5.8996,0;-3.2933,-5.1951,0;-.799,4.6264,0;.067,4.1264,0;1.3823,-2.4294,0;2.149,-1.7873,0;-1.116,3.0774,0;-1.4821,4.4434,0;-1.9821,3.5774,0;1.5069,-1.0206,0;-2.1651,4.2604,0;.7402,-1.6627,0;
Duplicates	CHEMBL106816_p7;CHEMBL108955_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106816_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106816_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106816_p7.sdf