CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106573_p0 (6943)

Formula C₃₃H₃₈BrN₃O₂

MW 588.59

InChIKey YPMFIWOXCFWBQO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 8.75

logP 7.1317

PSA 45.14

MR 170.763

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.85654

PM7_Total_Energy_ev -5936.43044

PM7_Electronic_Energy_ev -62407.82752

PM7_Dipole_Debye 3.9641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.599

PM7_LUMO_Energy_ev -0.661

PM7_COSMO_Area_square_ang 543.35

PM7_COSMO_Volue_cubic_ang 690.67

PM7_Electron_Affinity_ev 0.661

PM7_Ionization_Energy_ev 8.599

PM7_Energy_Gap_ev 7.938

PM7_Global_Hardness_ev 3.969

PM7_Global_Softness_ev 0.25195263290501385

PM7_Chemical_Potential_ev -4.63

PM7_Electronigativity_ev 4.63

PM7_Back_Donation_Energy_ev -0.99225

PM7_Electrophilicity_ev 2.700541698160746

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

SMILES c1ccc(cc1)ON=C(c2ccc(cc2)Br)C3CCN(CC3)C4(CCN(CC4)C(=O)c5c(cccc5C)C)C

Canonical_SMILES Brc1ccc(cc1)/C(=NOc1ccccc1)/[C@@H]1CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C

InChI 1/C33H38BrN3O2/c1-24-8-7-9-25(2)30(24)32(38)36-22-18-33(3,19-23-36)37-20-16-27(17-21-37)31(26-12-14-28(34)15-13-26)35-39-29-10-5-4-6-11-29/h4-15,27H,16-23H2,1-3H3

InChI_3D 1S/C33H38BrN3O2/c1-24-8-7-9-25(2)30(24)32(38)36-22-18-33(3,19-23-36)37-20-16-27(17-21-37)31(26-12-14-28(34)15-13-26)35-39-29-10-5-4-6-11-29/h4-15,27H,16-23H2,1-3H3/b35-31+

AuxInfo 1/0/N:31,32,33,1,2,3,4,7,8,9,10,5,6,11,12,21,22,23,24,25,26,27,28,15,16,13,29,18,17,14,19,20,30,39,34,35,36,37,38/E:(1,2)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s4;s2;d3;d5;s6;s5d6;;s7d14;d8s14;d9s10;s11d12;s13;s14;;;;;s21;s22;s23;s24;s19s21s22;s23s24;s15;s16;s30;w19;s20s27s28;s25s26s30;d20;s17s34;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s31;s31;s32;s32;s32;s33;s33;s33;/rC:5.7158,-1.4158,0;5.0759,-.6472,0;5.3756,-2.3561,0;1.135,10.1739,0;1.4249,-3.0459,0;-.2049,-2.4509,0;2.119,9.9954,0;.4874,9.4051,0;4.0858,-.8208,0;4.3855,-2.5297,0;1.0802,-3.9901,0;-.5496,-3.3951,0;.7807,-2.281,0;1.8142,8.2873,0;2.4619,9.056,0;.8237,8.4579,0;3.7356,-1.7629,0;.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;3.4466,8.8818,0;.1794,7.6931,0;-1.7228,3.4532,0;2.1086,-1.169,0;1.2908,5.3017,0;0,2.0104,0;3.3993,6.4707,0;2.7506,-1.9356,0;-.2517,-5.1089,0;6.2083,-1.3294,0;5.2481,-.1778,0;5.6971,-2.739,0;.9656,10.6443,0;1.9173,-2.9588,0;-.5253,-2.0671,0;2.4411,10.3778,0;-.0046,9.4944,0;3.7659,-.4365,0;4.2154,-2.9999,0;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;-.778,4.4475,0;-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;3.3595,8.3895,0;3.5337,9.3742,0;3.939,8.7947,0;.5618,7.371,0;-.203,8.0153,0;-.1428,7.3108,0;-1.8106,3.9454,0;-1.635,2.9609,0;-2.2151,3.3654,0;

Duplicates CHEMBL106573_p0;CHEMBL140003_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106573_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106573_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106573_p0.sdf

Formula	C₃₃H₃₈BrN₃O₂
MW	588.59
InChIKey	YPMFIWOXCFWBQO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	8.75
logP	7.1317
PSA	45.14
MR	170.763
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.85654
PM7_Total_Energy_ev	-5936.43044
PM7_Electronic_Energy_ev	-62407.82752
PM7_Dipole_Debye	3.9641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.599
PM7_LUMO_Energy_ev	-0.661
PM7_COSMO_Area_square_ang	543.35
PM7_COSMO_Volue_cubic_ang	690.67
PM7_Electron_Affinity_ev	0.661
PM7_Ionization_Energy_ev	8.599
PM7_Energy_Gap_ev	7.938
PM7_Global_Hardness_ev	3.969
PM7_Global_Softness_ev	0.25195263290501385
PM7_Chemical_Potential_ev	-4.63
PM7_Electronigativity_ev	4.63
PM7_Back_Donation_Energy_ev	-0.99225
PM7_Electrophilicity_ev	2.700541698160746
OPENEYE_Name	[4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-phenoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2,6-dimethylphenyl)methanone
SMILES	c1ccc(cc1)ON=C(c2ccc(cc2)Br)C3CCN(CC3)C4(CCN(CC4)C(=O)c5c(cccc5C)C)C
Canonical_SMILES	Brc1ccc(cc1)/C(=NOc1ccccc1)/[C@@H]1CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C
InChI	1/C33H38BrN3O2/c1-24-8-7-9-25(2)30(24)32(38)36-22-18-33(3,19-23-36)37-20-16-27(17-21-37)31(26-12-14-28(34)15-13-26)35-39-29-10-5-4-6-11-29/h4-15,27H,16-23H2,1-3H3
InChI_3D	1S/C33H38BrN3O2/c1-24-8-7-9-25(2)30(24)32(38)36-22-18-33(3,19-23-36)37-20-16-27(17-21-37)31(26-12-14-28(34)15-13-26)35-39-29-10-5-4-6-11-29/h4-15,27H,16-23H2,1-3H3/b35-31+
AuxInfo	1/0/N:31,32,33,1,2,3,4,7,8,9,10,5,6,11,12,21,22,23,24,25,26,27,28,15,16,13,29,18,17,14,19,20,30,39,34,35,36,37,38/E:(1,2)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s4;s2;d3;d5;s6;s5d6;;s7d14;d8s14;d9s10;s11d12;s13;s14;;;;;s21;s22;s23;s24;s19s21s22;s23s24;s15;s16;s30;w19;s20s27s28;s25s26s30;d20;s17s34;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s31;s31;s32;s32;s32;s33;s33;s33;/rC:5.7158,-1.4158,0;5.0759,-.6472,0;5.3756,-2.3561,0;1.135,10.1739,0;1.4249,-3.0459,0;-.2049,-2.4509,0;2.119,9.9954,0;.4874,9.4051,0;4.0858,-.8208,0;4.3855,-2.5297,0;1.0802,-3.9901,0;-.5496,-3.3951,0;.7807,-2.281,0;1.8142,8.2873,0;2.4619,9.056,0;.8237,8.4579,0;3.7356,-1.7629,0;.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;3.4466,8.8818,0;.1794,7.6931,0;-1.7228,3.4532,0;2.1086,-1.169,0;1.2908,5.3017,0;0,2.0104,0;3.3993,6.4707,0;2.7506,-1.9356,0;-.2517,-5.1089,0;6.2083,-1.3294,0;5.2481,-.1778,0;5.6971,-2.739,0;.9656,10.6443,0;1.9173,-2.9588,0;-.5253,-2.0671,0;2.4411,10.3778,0;-.0046,9.4944,0;3.7659,-.4365,0;4.2154,-2.9999,0;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;-.778,4.4475,0;-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;3.3595,8.3895,0;3.5337,9.3742,0;3.939,8.7947,0;.5618,7.371,0;-.203,8.0153,0;-.1428,7.3108,0;-1.8106,3.9454,0;-1.635,2.9609,0;-2.2151,3.3654,0;
Duplicates	CHEMBL106573_p0;CHEMBL140003_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106573_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106573_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106573_p0.sdf