CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106468_p7_t0 (6822)

Formula C₂₇H₃₅BrN₃O₂

MW 513.5

InChIKey KCYWZQVQSDYWBO-UCFUWMRINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.5

logP 5.7411

PSA 57.34

MR 146.442

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.8858

PM7_Total_Energy_ev -5153.61726

PM7_Electronic_Energy_ev -50316.63187

PM7_Dipole_Debye 7.62561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.546

PM7_LUMO_Energy_ev -3.384

PM7_COSMO_Area_square_ang 473.75

PM7_COSMO_Volue_cubic_ang 597.66

PM7_Electron_Affinity_ev 3.384

PM7_Ionization_Energy_ev 11.546

PM7_Energy_Gap_ev 8.162

PM7_Global_Hardness_ev 4.081

PM7_Global_Softness_ev 0.2450379808870375

PM7_Chemical_Potential_ev -7.465

PM7_Electronigativity_ev 7.465

PM7_Back_Donation_Energy_ev -1.02025

PM7_Electrophilicity_ev 6.8275208282283755

OPENEYE_Name [4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-hydroxy-carbonimidoyl]piperidin-1-ium-1-yl]-4-methyl-1-piperidyl]-(2,6-dimethylphenyl)methanone

SMILES c1cc(c(c(c1)C)C(=O)N2CCC(CC2)(C)[NH+]3CCC(CC3)C(=NO)c4ccc(cc4)Br)C

Canonical_SMILES O/N=C(c1ccc(cc1)Br)/[C@@H]1CC[N@@H+](CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C

InChI 1/C27H34BrN3O2/c1-19-5-4-6-20(2)24(19)26(32)30-17-13-27(3,14-18-30)31-15-11-22(12-16-31)25(29-33)21-7-9-23(28)10-8-21/h4-10,22,33H,11-18H2,1-3H3/p+1/fC27H35BrN3O2/h31H/q+1

InChI_3D 1S/C27H34BrN3O2/c1-19-5-4-6-20(2)24(19)26(32)30-17-13-27(3,14-18-30)31-15-11-22(12-16-31)25(29-33)21-7-9-23(28)10-8-21/h4-10,22,33H,11-18H2,1-3H3/p+1/b29-25+

AuxInfo 1/1/N:25,26,27,1,4,5,2,3,6,7,15,16,17,18,19,20,21,22,10,11,8,23,12,9,13,14,24,33,28,29,30,31,32/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s4d9;d5s9;s6d7;s8;s9;;;;;s15;s16;s17;s18;s13s15s16;s17s18;s10;s11;s24;w13;s14s21s22;s19s20s24;d14;s28;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;s27;s27;s27;s32;s30;/rC:-7.2355,1.1133,0;1.4249,-3.0459,0;-.2049,-2.4509,0;-6.2494,.9464,0;-7.583,2.0565,0;1.0802,-3.9901,0;-.5496,-3.3951,0;.7807,-2.281,0;-5.955,2.6563,0;-5.6074,1.7131,0;-6.9445,2.8328,0;.0912,-4.1695,0;1.1236,-1.3417,0;-4.8314,3.998,0;-.8675,.4975,0;.8675,.4975,0;-1.7673,2.5802,0;-1.4678,4.2891,0;-.8675,1.5027,0;.8675,1.5027,0;-2.7574,2.7538,0;-2.4579,4.4627,0;;-1.1275,3.3488,0;-3.8833,1.4136,0;-7.2902,3.7711,0;.388,4.2238,0;2.1086,-1.169,0;-3.1077,3.6959,0;0,2.0104,0;-5.1744,4.9374,0;2.7506,-1.9356,0;-.2517,-5.1089,0;-7.5548,.7285,0;1.9173,-2.9588,0;-.5253,-2.0671,0;-6.0766,.4772,0;-8.076,2.1399,0;1.4024,-4.3725,0;-1.0423,-3.48,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3336,2.3315,0;-1.9374,2.11,0;-1.4678,4.7891,0;-.9753,4.3755,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.7559,2.2538,0;-3.2494,2.6645,0;-2.8901,4.714,0;-2.2864,4.9324,0;-.321,-.3833,0;-3.7977,1.9062,0;-3.9689,.9209,0;-3.3907,1.328,0;-7.7594,3.5983,0;-6.8211,3.944,0;-7.4631,4.2403,0;.638,3.7908,0;.138,4.6568,0;.821,4.4738,0;3.2431,-1.8493,0;.3221,2.3928,0;

Duplicates CHEMBL106468_p7_t0;CHEMBL342452_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106468_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106468_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106468_p7_t0.sdf

Formula	C₂₇H₃₅BrN₃O₂
MW	513.5
InChIKey	KCYWZQVQSDYWBO-UCFUWMRINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.5
logP	5.7411
PSA	57.34
MR	146.442
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.8858
PM7_Total_Energy_ev	-5153.61726
PM7_Electronic_Energy_ev	-50316.63187
PM7_Dipole_Debye	7.62561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.546
PM7_LUMO_Energy_ev	-3.384
PM7_COSMO_Area_square_ang	473.75
PM7_COSMO_Volue_cubic_ang	597.66
PM7_Electron_Affinity_ev	3.384
PM7_Ionization_Energy_ev	11.546
PM7_Energy_Gap_ev	8.162
PM7_Global_Hardness_ev	4.081
PM7_Global_Softness_ev	0.2450379808870375
PM7_Chemical_Potential_ev	-7.465
PM7_Electronigativity_ev	7.465
PM7_Back_Donation_Energy_ev	-1.02025
PM7_Electrophilicity_ev	6.8275208282283755
OPENEYE_Name	[4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-hydroxy-carbonimidoyl]piperidin-1-ium-1-yl]-4-methyl-1-piperidyl]-(2,6-dimethylphenyl)methanone
SMILES	c1cc(c(c(c1)C)C(=O)N2CCC(CC2)(C)[NH+]3CCC(CC3)C(=NO)c4ccc(cc4)Br)C
Canonical_SMILES	O/N=C(c1ccc(cc1)Br)/[C@@H]1CC[N@@H+](CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C
InChI	1/C27H34BrN3O2/c1-19-5-4-6-20(2)24(19)26(32)30-17-13-27(3,14-18-30)31-15-11-22(12-16-31)25(29-33)21-7-9-23(28)10-8-21/h4-10,22,33H,11-18H2,1-3H3/p+1/fC27H35BrN3O2/h31H/q+1
InChI_3D	1S/C27H34BrN3O2/c1-19-5-4-6-20(2)24(19)26(32)30-17-13-27(3,14-18-30)31-15-11-22(12-16-31)25(29-33)21-7-9-23(28)10-8-21/h4-10,22,33H,11-18H2,1-3H3/p+1/b29-25+
AuxInfo	1/1/N:25,26,27,1,4,5,2,3,6,7,15,16,17,18,19,20,21,22,10,11,8,23,12,9,13,14,24,33,28,29,30,31,32/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s4d9;d5s9;s6d7;s8;s9;;;;;s15;s16;s17;s18;s13s15s16;s17s18;s10;s11;s24;w13;s14s21s22;s19s20s24;d14;s28;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;s27;s27;s27;s32;s30;/rC:-7.2355,1.1133,0;1.4249,-3.0459,0;-.2049,-2.4509,0;-6.2494,.9464,0;-7.583,2.0565,0;1.0802,-3.9901,0;-.5496,-3.3951,0;.7807,-2.281,0;-5.955,2.6563,0;-5.6074,1.7131,0;-6.9445,2.8328,0;.0912,-4.1695,0;1.1236,-1.3417,0;-4.8314,3.998,0;-.8675,.4975,0;.8675,.4975,0;-1.7673,2.5802,0;-1.4678,4.2891,0;-.8675,1.5027,0;.8675,1.5027,0;-2.7574,2.7538,0;-2.4579,4.4627,0;;-1.1275,3.3488,0;-3.8833,1.4136,0;-7.2902,3.7711,0;.388,4.2238,0;2.1086,-1.169,0;-3.1077,3.6959,0;0,2.0104,0;-5.1744,4.9374,0;2.7506,-1.9356,0;-.2517,-5.1089,0;-7.5548,.7285,0;1.9173,-2.9588,0;-.5253,-2.0671,0;-6.0766,.4772,0;-8.076,2.1399,0;1.4024,-4.3725,0;-1.0423,-3.48,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3336,2.3315,0;-1.9374,2.11,0;-1.4678,4.7891,0;-.9753,4.3755,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.7559,2.2538,0;-3.2494,2.6645,0;-2.8901,4.714,0;-2.2864,4.9324,0;-.321,-.3833,0;-3.7977,1.9062,0;-3.9689,.9209,0;-3.3907,1.328,0;-7.7594,3.5983,0;-6.8211,3.944,0;-7.4631,4.2403,0;.638,3.7908,0;.138,4.6568,0;.821,4.4738,0;3.2431,-1.8493,0;.3221,2.3928,0;
Duplicates	CHEMBL106468_p7_t0;CHEMBL342452_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106468_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106468_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106468_p7_t0.sdf