CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105784_p7 (6022)

Formula C₂₆H₃₃BrClN₄O₂

MW 548.93

InChIKey KHXJCLMSOWKPMR-WGNMOTCMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.71

logP 6.1133

PSA 72.36

MR 151.087

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.66124

PM7_Total_Energy_ev -5456.60938

PM7_Electronic_Energy_ev -53025.62749

PM7_Dipole_Debye 3.96468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.098

PM7_LUMO_Energy_ev -3.276

PM7_COSMO_Area_square_ang 486.24

PM7_COSMO_Volue_cubic_ang 617.99

PM7_Electron_Affinity_ev 3.276

PM7_Ionization_Energy_ev 11.098

PM7_Energy_Gap_ev 7.822

PM7_Global_Hardness_ev 3.911

PM7_Global_Softness_ev 0.25568908207619534

PM7_Chemical_Potential_ev -7.187

PM7_Electronigativity_ev 7.187

PM7_Back_Donation_Energy_ev -0.97775

PM7_Electrophilicity_ev 6.603550115060087

OPENEYE_Name (2-amino-6-chloro-phenyl)-[4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-methoxy-carbonimidoyl]piperidin-1-ium-1-yl]-4-methyl-1-piperidyl]methanone

SMILES c1cc(c(c(c1)Cl)C(=O)N2CCC(CC2)(C)[NH+]3CCC(CC3)C(=NOC)c4ccc(cc4)Br)N

Canonical_SMILES CO/N=C(c1ccc(cc1)Br)/[C@@H]1CC[N@@H+](CC1)C1(C)CCN(CC1)C(=O)c1c(N)cccc1Cl

InChI 1/C26H32BrClN4O2/c1-26(12-16-31(17-13-26)25(33)23-21(28)4-3-5-22(23)29)32-14-10-19(11-15-32)24(30-34-2)18-6-8-20(27)9-7-18/h3-9,19H,10-17,29H2,1-2H3/p+1/fC26H33BrClN4O2/h32H/q+1

InChI_3D 1S/C26H32BrClN4O2/c1-26(12-16-31(17-13-26)25(33)23-21(28)4-3-5-22(23)29)32-14-10-19(11-15-32)24(30-34-2)18-6-8-20(27)9-7-18/h3-9,19H,10-17,29H2,1-2H3/p+1/b30-24+

AuxInfo 1/1/N:25,26,1,5,4,2,3,6,7,15,16,17,18,19,20,21,22,8,23,12,11,10,9,13,14,24,34,33,30,27,28,29,31,32/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOClBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s4d9;d5s9;s6d7;s8;s9;;;;;s15;s16;s17;s18;s13s15s16;s17s18;s24;;w13;s14s21s22;s19s20s24;s10;d14;s26s27;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s25;s26;s26;s26;s30;s30;s29;/rC:-4.3894,8.2349,0;-.9434,-2.4709,0;.6864,-1.8759,0;-3.5219,8.7324,0;-4.3895,7.2297,0;-.5987,-3.4151,0;1.0311,-2.8201,0;-.2991,-1.706,0;-2.6545,7.2297,0;-2.6544,8.2349,0;-3.522,6.722,0;.3903,-3.5945,0;-.642,-.7667,0;-1.1363,6.3591,0;-.8675,.4975,0;.8675,.4975,0;-.2615,3.8488,0;-1.9965,3.8437,0;-.8675,1.5027,0;.8675,1.5027,0;-.2644,4.854,0;-1.9994,4.8489,0;;-1.1275,3.3488,0;-2.2472,2.0038,0;-3.254,-1.1879,0;-1.627,-.594,0;-1.1334,5.3592,0;0,2.0104,0;-1.7891,8.7361,0;-.2718,6.8617,0;-2.2691,-1.3606,0;-3.522,5.722,0;.7332,-4.5339,0;-4.8221,8.4856,0;-1.4358,-2.3838,0;1.0069,-1.4921,0;-3.5219,9.2324,0;-4.8232,6.981,0;-.9208,-3.7975,0;1.5238,-2.905,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.09,3.3791,0;.2308,3.9366,0;-2.4892,3.9286,0;-2.1652,3.373,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.2281,4.7677,0;-.0929,5.3237,0;-2.1737,5.3176,0;-2.4914,4.7597,0;.321,-.3833,0;-1.8629,1.6839,0;-2.6314,2.3237,0;-2.567,1.6195,0;-3.3404,-1.6804,0;-3.7465,-1.1016,0;-3.1677,-.6955,0;-1.3558,8.4868,0;-1.7898,9.2361,0;.3221,2.3928,0;

Duplicates CHEMBL105784_p7;CHEMBL337340_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105784_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105784_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105784_p7.sdf

Formula	C₂₆H₃₃BrClN₄O₂
MW	548.93
InChIKey	KHXJCLMSOWKPMR-WGNMOTCMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.71
logP	6.1133
PSA	72.36
MR	151.087
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.66124
PM7_Total_Energy_ev	-5456.60938
PM7_Electronic_Energy_ev	-53025.62749
PM7_Dipole_Debye	3.96468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.098
PM7_LUMO_Energy_ev	-3.276
PM7_COSMO_Area_square_ang	486.24
PM7_COSMO_Volue_cubic_ang	617.99
PM7_Electron_Affinity_ev	3.276
PM7_Ionization_Energy_ev	11.098
PM7_Energy_Gap_ev	7.822
PM7_Global_Hardness_ev	3.911
PM7_Global_Softness_ev	0.25568908207619534
PM7_Chemical_Potential_ev	-7.187
PM7_Electronigativity_ev	7.187
PM7_Back_Donation_Energy_ev	-0.97775
PM7_Electrophilicity_ev	6.603550115060087
OPENEYE_Name	(2-amino-6-chloro-phenyl)-[4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-methoxy-carbonimidoyl]piperidin-1-ium-1-yl]-4-methyl-1-piperidyl]methanone
SMILES	c1cc(c(c(c1)Cl)C(=O)N2CCC(CC2)(C)[NH+]3CCC(CC3)C(=NOC)c4ccc(cc4)Br)N
Canonical_SMILES	CO/N=C(c1ccc(cc1)Br)/[C@@H]1CC[N@@H+](CC1)C1(C)CCN(CC1)C(=O)c1c(N)cccc1Cl
InChI	1/C26H32BrClN4O2/c1-26(12-16-31(17-13-26)25(33)23-21(28)4-3-5-22(23)29)32-14-10-19(11-15-32)24(30-34-2)18-6-8-20(27)9-7-18/h3-9,19H,10-17,29H2,1-2H3/p+1/fC26H33BrClN4O2/h32H/q+1
InChI_3D	1S/C26H32BrClN4O2/c1-26(12-16-31(17-13-26)25(33)23-21(28)4-3-5-22(23)29)32-14-10-19(11-15-32)24(30-34-2)18-6-8-20(27)9-7-18/h3-9,19H,10-17,29H2,1-2H3/p+1/b30-24+
AuxInfo	1/1/N:25,26,1,5,4,2,3,6,7,15,16,17,18,19,20,21,22,8,23,12,11,10,9,13,14,24,34,33,30,27,28,29,31,32/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOClBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s4d9;d5s9;s6d7;s8;s9;;;;;s15;s16;s17;s18;s13s15s16;s17s18;s24;;w13;s14s21s22;s19s20s24;s10;d14;s26s27;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s25;s26;s26;s26;s30;s30;s29;/rC:-4.3894,8.2349,0;-.9434,-2.4709,0;.6864,-1.8759,0;-3.5219,8.7324,0;-4.3895,7.2297,0;-.5987,-3.4151,0;1.0311,-2.8201,0;-.2991,-1.706,0;-2.6545,7.2297,0;-2.6544,8.2349,0;-3.522,6.722,0;.3903,-3.5945,0;-.642,-.7667,0;-1.1363,6.3591,0;-.8675,.4975,0;.8675,.4975,0;-.2615,3.8488,0;-1.9965,3.8437,0;-.8675,1.5027,0;.8675,1.5027,0;-.2644,4.854,0;-1.9994,4.8489,0;;-1.1275,3.3488,0;-2.2472,2.0038,0;-3.254,-1.1879,0;-1.627,-.594,0;-1.1334,5.3592,0;0,2.0104,0;-1.7891,8.7361,0;-.2718,6.8617,0;-2.2691,-1.3606,0;-3.522,5.722,0;.7332,-4.5339,0;-4.8221,8.4856,0;-1.4358,-2.3838,0;1.0069,-1.4921,0;-3.5219,9.2324,0;-4.8232,6.981,0;-.9208,-3.7975,0;1.5238,-2.905,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.09,3.3791,0;.2308,3.9366,0;-2.4892,3.9286,0;-2.1652,3.373,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.2281,4.7677,0;-.0929,5.3237,0;-2.1737,5.3176,0;-2.4914,4.7597,0;.321,-.3833,0;-1.8629,1.6839,0;-2.6314,2.3237,0;-2.567,1.6195,0;-3.3404,-1.6804,0;-3.7465,-1.1016,0;-3.1677,-.6955,0;-1.3558,8.4868,0;-1.7898,9.2361,0;.3221,2.3928,0;
Duplicates	CHEMBL105784_p7;CHEMBL337340_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105784_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105784_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105784_p7.sdf