CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107363_p7 (7859)

Formula C₃₀H₄₁BrN₃O₃

MW 571.58

InChIKey BPFLSMSQDIWLJL-AWBAPLJNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.09

logP 5.9299

PSA 55.57

MR 162.303

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.264

PM7_Total_Energy_ev -5897.94216

PM7_Electronic_Energy_ev -61102.80477

PM7_Dipole_Debye 7.82683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.402

PM7_LUMO_Energy_ev -3.226

PM7_COSMO_Area_square_ang 535.88

PM7_COSMO_Volue_cubic_ang 682.07

PM7_Electron_Affinity_ev 3.226

PM7_Ionization_Energy_ev 11.402

PM7_Energy_Gap_ev 8.176

PM7_Global_Hardness_ev 4.088

PM7_Global_Softness_ev 0.2446183953033268

PM7_Chemical_Potential_ev -7.314

PM7_Electronigativity_ev 7.314

PM7_Back_Donation_Energy_ev -1.022

PM7_Electrophilicity_ev 6.542881115459883

OPENEYE_Name [4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-(2-methoxyethoxy)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(=NOCCOC)c4ccc(cc4)Br)C

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

InChI 1/C30H40BrN3O3/c1-22-6-5-7-23(2)27(22)29(35)33-18-14-30(3,15-19-33)34-16-12-25(13-17-34)28(32-37-21-20-36-4)24-8-10-26(31)11-9-24/h5-11,25H,12-21H2,1-4H3/p+1/fC30H41BrN3O3/h34H/q+1

InChI_3D 1S/C30H40BrN3O3/c1-22-6-5-7-23(2)27(22)29(35)33-18-14-30(3,15-19-33)34-16-12-25(13-17-34)28(32-37-21-20-36-4)24-8-10-26(31)11-9-24/h5-11,25H,12-21H2,1-4H3/p+1/b32-28+

AuxInfo 1/1/N:25,26,27,28,1,4,5,2,3,6,7,15,16,17,18,19,20,21,22,29,30,10,11,8,23,12,9,13,14,24,37,31,32,33,34,35,36/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(22,23)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s4d9;d5s9;s6d7;s8;s9;;;;;s15;s16;s17;s18;s13s15s16;s17s18;s10;s11;s24;;;s29;w13;s14s21s22;s19s20s24;d14;s28s29;s30s31;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;s28;s28;s28;s29;s29;s30;s30;s33;/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;6.6905,-1.2449,0;4.7206,-1.5902,0;3.7356,-1.7629,0;2.1086,-1.169,0;-3.1077,3.6959,0;0,2.0104,0;-5.1744,4.9374,0;5.7055,-1.4175,0;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;6.7769,-1.7373,0;6.6042,-.7524,0;7.183,-1.1585,0;4.8069,-2.0827,0;4.6342,-1.0978,0;3.6492,-1.2705,0;3.8219,-2.2554,0;.3221,2.3928,0;

Duplicates CHEMBL107363_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107363_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107363_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107363_p7.sdf

Formula	C₃₀H₄₁BrN₃O₃
MW	571.58
InChIKey	BPFLSMSQDIWLJL-AWBAPLJNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.09
logP	5.9299
PSA	55.57
MR	162.303
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.264
PM7_Total_Energy_ev	-5897.94216
PM7_Electronic_Energy_ev	-61102.80477
PM7_Dipole_Debye	7.82683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.402
PM7_LUMO_Energy_ev	-3.226
PM7_COSMO_Area_square_ang	535.88
PM7_COSMO_Volue_cubic_ang	682.07
PM7_Electron_Affinity_ev	3.226
PM7_Ionization_Energy_ev	11.402
PM7_Energy_Gap_ev	8.176
PM7_Global_Hardness_ev	4.088
PM7_Global_Softness_ev	0.2446183953033268
PM7_Chemical_Potential_ev	-7.314
PM7_Electronigativity_ev	7.314
PM7_Back_Donation_Energy_ev	-1.022
PM7_Electrophilicity_ev	6.542881115459883
OPENEYE_Name	[4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-(2-methoxyethoxy)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(=NOCCOC)c4ccc(cc4)Br)C
Canonical_SMILES	COCCO/N=C(c1ccc(cc1)Br)/[C@@H]1CC[N@@H+](CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C
InChI	1/C30H40BrN3O3/c1-22-6-5-7-23(2)27(22)29(35)33-18-14-30(3,15-19-33)34-16-12-25(13-17-34)28(32-37-21-20-36-4)24-8-10-26(31)11-9-24/h5-11,25H,12-21H2,1-4H3/p+1/fC30H41BrN3O3/h34H/q+1
InChI_3D	1S/C30H40BrN3O3/c1-22-6-5-7-23(2)27(22)29(35)33-18-14-30(3,15-19-33)34-16-12-25(13-17-34)28(32-37-21-20-36-4)24-8-10-26(31)11-9-24/h5-11,25H,12-21H2,1-4H3/p+1/b32-28+
AuxInfo	1/1/N:25,26,27,28,1,4,5,2,3,6,7,15,16,17,18,19,20,21,22,29,30,10,11,8,23,12,9,13,14,24,37,31,32,33,34,35,36/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(22,23)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s4d9;d5s9;s6d7;s8;s9;;;;;s15;s16;s17;s18;s13s15s16;s17s18;s10;s11;s24;;;s29;w13;s14s21s22;s19s20s24;d14;s28s29;s30s31;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;s28;s28;s28;s29;s29;s30;s30;s33;/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;6.6905,-1.2449,0;4.7206,-1.5902,0;3.7356,-1.7629,0;2.1086,-1.169,0;-3.1077,3.6959,0;0,2.0104,0;-5.1744,4.9374,0;5.7055,-1.4175,0;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;6.7769,-1.7373,0;6.6042,-.7524,0;7.183,-1.1585,0;4.8069,-2.0827,0;4.6342,-1.0978,0;3.6492,-1.2705,0;3.8219,-2.2554,0;.3221,2.3928,0;
Duplicates	CHEMBL107363_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107363_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107363_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107363_p7.sdf