CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109008_p0 (9653)

Formula C₃₀H₄₀BrN₃O₂

MW 554.57

InChIKey XEXZQYWUVMECQG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 79

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 8.05

logP 6.4777

PSA 45.14

MR 160.255

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.60596

PM7_Total_Energy_ev -5595.81765

PM7_Electronic_Energy_ev -57838.36045

PM7_Dipole_Debye 4.98061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.528

PM7_LUMO_Energy_ev -0.469

PM7_COSMO_Area_square_ang 519.86

PM7_COSMO_Volue_cubic_ang 664.58

PM7_Electron_Affinity_ev 0.469

PM7_Ionization_Energy_ev 8.528

PM7_Energy_Gap_ev 8.059

PM7_Global_Hardness_ev 4.0295

PM7_Global_Softness_ev 0.24816974810770567

PM7_Chemical_Potential_ev -4.4985

PM7_Electronigativity_ev 4.4985

PM7_Back_Donation_Energy_ev -1.007375

PM7_Electrophilicity_ev 2.5110438329817595

OPENEYE_Name [4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-isopropoxy-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(=NOC(C)C)c4ccc(cc4)Br)C

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

InChI 1/C30H40BrN3O2/c1-21(2)36-32-28(24-9-11-26(31)12-10-24)25-13-17-34(18-14-25)30(5)15-19-33(20-16-30)29(35)27-22(3)7-6-8-23(27)4/h6-12,21,25H,13-20H2,1-5H3

InChI_3D 1S/C30H40BrN3O2/c1-21(2)36-32-28(24-9-11-26(31)12-10-24)25-13-17-34(18-14-25)30(5)15-19-33(20-16-30)29(35)27-22(3)7-6-8-23(27)4/h6-12,21,25H,13-20H2,1-5H3/b32-28+

AuxInfo 1/0/N:28,29,25,26,27,1,4,5,2,3,6,7,15,16,17,18,19,20,21,22,30,10,11,8,23,12,9,13,14,24,36,31,32,33,34,35/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s4d9;d5s9;s6d7;s8;s9;;;;;s15;s16;s17;s18;s13s15s16;s17s18;s10;s11;s24;;;s28s29;w13;s14s21s22;s19s20s24;d14;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;s29;s30;/rC:-1.1182,10.1677,0;.9434,-2.4709,0;-.6864,-1.8759,0;-.4806,9.3973,0;-2.1088,9.9971,0;.5987,-3.4151,0;-1.0311,-2.8201,0;.2991,-1.706,0;-1.8142,8.2873,0;-.8236,8.4579,0;-2.4618,9.056,0;-.3903,-3.5945,0;.642,-.7667,0;-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;3.0813,-.203,0;3.4267,-2.1729,0;3.254,-1.1879,0;1.627,-.594,0;-1.2908,5.3017,0;0,2.0104,0;-3.3993,6.4707,0;2.2691,-1.3606,0;-.7332,-4.5339,0;-.9447,10.6367,0;1.4358,-2.3838,0;-1.0069,-1.4921,0;.0121,9.4822,0;-2.4276,10.3823,0;.9208,-3.7975,0;-1.5238,-2.905,0;-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;3.5738,-.1166,0;2.5889,-.2893,0;2.995,.2895,0;2.9343,-2.2593,0;3.9192,-2.0866,0;3.5131,-2.6654,0;3.7465,-1.1016,0;

Duplicates CHEMBL109008_p0;CHEMBL138975_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109008_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109008_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109008_p0.sdf

Formula	C₃₀H₄₀BrN₃O₂
MW	554.57
InChIKey	XEXZQYWUVMECQG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	79
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	8.05
logP	6.4777
PSA	45.14
MR	160.255
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.60596
PM7_Total_Energy_ev	-5595.81765
PM7_Electronic_Energy_ev	-57838.36045
PM7_Dipole_Debye	4.98061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.528
PM7_LUMO_Energy_ev	-0.469
PM7_COSMO_Area_square_ang	519.86
PM7_COSMO_Volue_cubic_ang	664.58
PM7_Electron_Affinity_ev	0.469
PM7_Ionization_Energy_ev	8.528
PM7_Energy_Gap_ev	8.059
PM7_Global_Hardness_ev	4.0295
PM7_Global_Softness_ev	0.24816974810770567
PM7_Chemical_Potential_ev	-4.4985
PM7_Electronigativity_ev	4.4985
PM7_Back_Donation_Energy_ev	-1.007375
PM7_Electrophilicity_ev	2.5110438329817595
OPENEYE_Name	[4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-isopropoxy-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(=NOC(C)C)c4ccc(cc4)Br)C
Canonical_SMILES	CC(O/N=C(c1ccc(cc1)Br)/[C@@H]1CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C)C
InChI	1/C30H40BrN3O2/c1-21(2)36-32-28(24-9-11-26(31)12-10-24)25-13-17-34(18-14-25)30(5)15-19-33(20-16-30)29(35)27-22(3)7-6-8-23(27)4/h6-12,21,25H,13-20H2,1-5H3
InChI_3D	1S/C30H40BrN3O2/c1-21(2)36-32-28(24-9-11-26(31)12-10-24)25-13-17-34(18-14-25)30(5)15-19-33(20-16-30)29(35)27-22(3)7-6-8-23(27)4/h6-12,21,25H,13-20H2,1-5H3/b32-28+
AuxInfo	1/0/N:28,29,25,26,27,1,4,5,2,3,6,7,15,16,17,18,19,20,21,22,30,10,11,8,23,12,9,13,14,24,36,31,32,33,34,35/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s4d9;d5s9;s6d7;s8;s9;;;;;s15;s16;s17;s18;s13s15s16;s17s18;s10;s11;s24;;;s28s29;w13;s14s21s22;s19s20s24;d14;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;s29;s30;/rC:-1.1182,10.1677,0;.9434,-2.4709,0;-.6864,-1.8759,0;-.4806,9.3973,0;-2.1088,9.9971,0;.5987,-3.4151,0;-1.0311,-2.8201,0;.2991,-1.706,0;-1.8142,8.2873,0;-.8236,8.4579,0;-2.4618,9.056,0;-.3903,-3.5945,0;.642,-.7667,0;-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;3.0813,-.203,0;3.4267,-2.1729,0;3.254,-1.1879,0;1.627,-.594,0;-1.2908,5.3017,0;0,2.0104,0;-3.3993,6.4707,0;2.2691,-1.3606,0;-.7332,-4.5339,0;-.9447,10.6367,0;1.4358,-2.3838,0;-1.0069,-1.4921,0;.0121,9.4822,0;-2.4276,10.3823,0;.9208,-3.7975,0;-1.5238,-2.905,0;-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;3.5738,-.1166,0;2.5889,-.2893,0;2.995,.2895,0;2.9343,-2.2593,0;3.9192,-2.0866,0;3.5131,-2.6654,0;3.7465,-1.1016,0;
Duplicates	CHEMBL109008_p0;CHEMBL138975_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109008_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109008_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109008_p0.sdf