CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107363_p0 (7858)

Formula C₃₀H₄₀BrN₃O₃

MW 570.57

InChIKey BPFLSMSQDIWLJL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.09

logP 5.7157

PSA 54.37

MR 161.341

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.6097

PM7_Total_Energy_ev -5890.29685

PM7_Electronic_Energy_ev -60078.55124

PM7_Dipole_Debye 6.32603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.512

PM7_LUMO_Energy_ev -0.434

PM7_COSMO_Area_square_ang 540

PM7_COSMO_Volue_cubic_ang 677.72

PM7_Electron_Affinity_ev 0.434

PM7_Ionization_Energy_ev 8.512

PM7_Energy_Gap_ev 8.078

PM7_Global_Hardness_ev 4.039

PM7_Global_Softness_ev 0.24758603614756128

PM7_Chemical_Potential_ev -4.473

PM7_Electronigativity_ev 4.473

PM7_Back_Donation_Energy_ev -1.00975

PM7_Electrophilicity_ev 2.476817157712305

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

SMILES c1cc(c(c(c1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)C(=NOCCOC)c4ccc(cc4)Br)C

Canonical_SMILES COCCO/N=C(c1ccc(cc1)Br)/[C@@H]1CCN(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

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/b32-28+

AuxInfo 1/0/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)/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.1182,10.1677,0;1.4249,-3.0459,0;-.2049,-2.4509,0;-.4806,9.3973,0;-2.1088,9.9971,0;1.0802,-3.9901,0;-.5496,-3.3951,0;.7807,-2.281,0;-1.8142,8.2873,0;-.8236,8.4579,0;-2.4618,9.056,0;.0912,-4.1695,0;1.1236,-1.3417,0;-2.4144,6.6434,0;-.8675,.4975,0;.8675,.4975,0;-.9845,3.5848,0;.3457,4.6988,0;-.8675,1.5027,0;.8675,1.5027,0;-1.6299,4.3555,0;-.2997,5.4694,0;;0,3.7604,0;-.1827,7.6903,0;-3.4473,8.8862,0;1.7228,3.4532,0;6.6905,-1.2449,0;4.7206,-1.5902,0;3.7356,-1.7629,0;2.1086,-1.169,0;-1.2908,5.3017,0;0,2.0104,0;-3.3993,6.4707,0;5.7055,-1.4175,0;2.7506,-1.9356,0;-.2517,-5.1089,0;-.9447,10.6367,0;1.9173,-2.9588,0;-.5253,-2.0671,0;.0121,9.4822,0;-2.4276,10.3823,0;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;-.813,3.1152,0;-1.4175,3.3348,0;.6678,5.0812,0;.7779,4.4475,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.9509,3.9722,0;-2.0636,4.6042,0;-.4684,5.9401,0;.134,5.7182,0;-.321,-.3833,0;-.5665,7.3698,0;.2011,8.0107,0;.1377,7.3065,0;-3.5322,9.3789,0;-3.3624,8.3934,0;-3.9401,8.8013,0;1.8106,3.9454,0;1.635,2.9609,0;2.2151,3.3654,0;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;

Duplicates CHEMBL107363_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107363_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107363_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107363_p0.sdf

Formula	C₃₀H₄₀BrN₃O₃
MW	570.57
InChIKey	BPFLSMSQDIWLJL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.09
logP	5.7157
PSA	54.37
MR	161.341
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.6097
PM7_Total_Energy_ev	-5890.29685
PM7_Electronic_Energy_ev	-60078.55124
PM7_Dipole_Debye	6.32603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.512
PM7_LUMO_Energy_ev	-0.434
PM7_COSMO_Area_square_ang	540
PM7_COSMO_Volue_cubic_ang	677.72
PM7_Electron_Affinity_ev	0.434
PM7_Ionization_Energy_ev	8.512
PM7_Energy_Gap_ev	8.078
PM7_Global_Hardness_ev	4.039
PM7_Global_Softness_ev	0.24758603614756128
PM7_Chemical_Potential_ev	-4.473
PM7_Electronigativity_ev	4.473
PM7_Back_Donation_Energy_ev	-1.00975
PM7_Electrophilicity_ev	2.476817157712305
OPENEYE_Name	[4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-(2-methoxyethoxy)carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2,6-dimethylphenyl)methanone
SMILES	c1cc(c(c(c1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)C(=NOCCOC)c4ccc(cc4)Br)C
Canonical_SMILES	COCCO/N=C(c1ccc(cc1)Br)/[C@@H]1CCN(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
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/b32-28+
AuxInfo	1/0/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)/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.1182,10.1677,0;1.4249,-3.0459,0;-.2049,-2.4509,0;-.4806,9.3973,0;-2.1088,9.9971,0;1.0802,-3.9901,0;-.5496,-3.3951,0;.7807,-2.281,0;-1.8142,8.2873,0;-.8236,8.4579,0;-2.4618,9.056,0;.0912,-4.1695,0;1.1236,-1.3417,0;-2.4144,6.6434,0;-.8675,.4975,0;.8675,.4975,0;-.9845,3.5848,0;.3457,4.6988,0;-.8675,1.5027,0;.8675,1.5027,0;-1.6299,4.3555,0;-.2997,5.4694,0;;0,3.7604,0;-.1827,7.6903,0;-3.4473,8.8862,0;1.7228,3.4532,0;6.6905,-1.2449,0;4.7206,-1.5902,0;3.7356,-1.7629,0;2.1086,-1.169,0;-1.2908,5.3017,0;0,2.0104,0;-3.3993,6.4707,0;5.7055,-1.4175,0;2.7506,-1.9356,0;-.2517,-5.1089,0;-.9447,10.6367,0;1.9173,-2.9588,0;-.5253,-2.0671,0;.0121,9.4822,0;-2.4276,10.3823,0;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;-.813,3.1152,0;-1.4175,3.3348,0;.6678,5.0812,0;.7779,4.4475,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.9509,3.9722,0;-2.0636,4.6042,0;-.4684,5.9401,0;.134,5.7182,0;-.321,-.3833,0;-.5665,7.3698,0;.2011,8.0107,0;.1377,7.3065,0;-3.5322,9.3789,0;-3.3624,8.3934,0;-3.9401,8.8013,0;1.8106,3.9454,0;1.635,2.9609,0;2.2151,3.3654,0;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;
Duplicates	CHEMBL107363_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107363_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107363_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107363_p0.sdf