CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106468_p0_t0 (6821)

Formula C₂₇H₃₄BrN₃O₂

MW 512.49

InChIKey KCYWZQVQSDYWBO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.5

logP 5.5269

PSA 56.14

MR 145.479

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.5996

PM7_Total_Energy_ev -5146.1094

PM7_Electronic_Energy_ev -49661.19317

PM7_Dipole_Debye 4.17723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.607

PM7_LUMO_Energy_ev -0.554

PM7_COSMO_Area_square_ang 474.25

PM7_COSMO_Volue_cubic_ang 593.74

PM7_Electron_Affinity_ev 0.554

PM7_Ionization_Energy_ev 8.607

PM7_Energy_Gap_ev 8.053

PM7_Global_Hardness_ev 4.0265

PM7_Global_Softness_ev 0.2483546504408295

PM7_Chemical_Potential_ev -4.5805

PM7_Electronigativity_ev 4.5805

PM7_Back_Donation_Energy_ev -1.006625

PM7_Electrophilicity_ev 2.605362007947349

OPENEYE_Name [4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-hydroxy-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(=NO)c4ccc(cc4)Br)C

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

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/b29-25+

AuxInfo 1/0/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)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.135,10.1739,0;1.4249,-3.0459,0;-.2049,-2.4509,0;2.119,9.9954,0;.4874,9.4051,0;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;.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;.9656,10.6443,0;1.9173,-2.9588,0;-.5253,-2.0671,0;2.4411,10.3778,0;-.0046,9.4944,0;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;3.2431,-1.8493,0;

Duplicates CHEMBL106468_p0_t0;CHEMBL342452_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106468_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106468_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106468_p0_t0.sdf

Formula	C₂₇H₃₄BrN₃O₂
MW	512.49
InChIKey	KCYWZQVQSDYWBO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.5
logP	5.5269
PSA	56.14
MR	145.479
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.5996
PM7_Total_Energy_ev	-5146.1094
PM7_Electronic_Energy_ev	-49661.19317
PM7_Dipole_Debye	4.17723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.607
PM7_LUMO_Energy_ev	-0.554
PM7_COSMO_Area_square_ang	474.25
PM7_COSMO_Volue_cubic_ang	593.74
PM7_Electron_Affinity_ev	0.554
PM7_Ionization_Energy_ev	8.607
PM7_Energy_Gap_ev	8.053
PM7_Global_Hardness_ev	4.0265
PM7_Global_Softness_ev	0.2483546504408295
PM7_Chemical_Potential_ev	-4.5805
PM7_Electronigativity_ev	4.5805
PM7_Back_Donation_Energy_ev	-1.006625
PM7_Electrophilicity_ev	2.605362007947349
OPENEYE_Name	[4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-hydroxy-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(=NO)c4ccc(cc4)Br)C
Canonical_SMILES	O/N=C(c1ccc(cc1)Br)/[C@@H]1CCN(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
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/b29-25+
AuxInfo	1/0/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)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.135,10.1739,0;1.4249,-3.0459,0;-.2049,-2.4509,0;2.119,9.9954,0;.4874,9.4051,0;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;.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;.9656,10.6443,0;1.9173,-2.9588,0;-.5253,-2.0671,0;2.4411,10.3778,0;-.0046,9.4944,0;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;3.2431,-1.8493,0;
Duplicates	CHEMBL106468_p0_t0;CHEMBL342452_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106468_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106468_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106468_p0_t0.sdf