CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110730_p0_t0 (11608)

Formula C₂₈H₃₇BrN₄O₃

MW 557.53

InChIKey NSNVDTQEDMRJDI-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.1

logP 5.1898

PSA 78.26

MR 155.266

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.46991

PM7_Total_Energy_ev -5790.90443

PM7_Electronic_Energy_ev -57514.11637

PM7_Dipole_Debye 4.06882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.471

PM7_LUMO_Energy_ev -0.465

PM7_COSMO_Area_square_ang 519.65

PM7_COSMO_Volue_cubic_ang 644.92

PM7_Electron_Affinity_ev 0.465

PM7_Ionization_Energy_ev 8.471

PM7_Energy_Gap_ev 8.006

PM7_Global_Hardness_ev 4.003

PM7_Global_Softness_ev 0.2498126405196103

PM7_Chemical_Potential_ev -4.468

PM7_Electronigativity_ev 4.468

PM7_Back_Donation_Energy_ev -1.00075

PM7_Electrophilicity_ev 2.4935078690981762

OPENEYE_Name [4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-ethoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2-hydroxy-4,6-dimethyl-3-pyridyl)methanone

SMILES c1cc(ccc1C(=NOCC)C2CCN(CC2)C3(CCN(CC3)C(=O)c4c(cc(nc4O)C)C)C)Br

Canonical_SMILES CCO/N=C(c1ccc(cc1)Br)/[C@@H]1CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)cc(nc1O)C

InChI 1/C28H37BrN4O3/c1-5-36-31-25(21-6-8-23(29)9-7-21)22-10-14-33(15-11-22)28(4)12-16-32(17-13-28)27(35)24-19(2)18-20(3)30-26(24)34/h6-9,18,22H,5,10-17H2,1-4H3,(H,30,34)/f/h34H

InChI_3D 1S/C28H37BrN4O3/c1-5-36-31-25(21-6-8-23(29)9-7-21)22-10-14-33(15-11-22)28(4)12-16-32(17-13-28)27(35)24-19(2)18-20(3)30-26(24)34/h6-9,18,22H,5,10-17H2,1-4H3,(H,30,34)/b31-25+

AuxInfo 1/1/N:27,24,25,26,28,1,2,3,4,14,15,16,17,18,19,20,21,5,8,10,6,22,9,7,12,11,13,23,36,29,30,31,32,34,33,35/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;s6;s7;;;;;s14;s15;s16;s17;s12s14s15;s16s17;s8;s10;s23;;s27;d10s11;w12;s13s20s21;s18s19s23;d13;s11;s28s30;s9;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s34;/rC:11.9425,2.0898,0;11.0728,.5885,0;12.8123,1.5859,0;11.9426,.0846,0;-.8675,.4975,0;11.0772,1.5885,0;.8675,.4975,0;;12.8168,.5808,0;-.8675,1.5027,0;.8675,1.5027,0;10.2119,2.0897,0;1.7328,-.0038,0;8.0541,.4493,0;8.3562,2.1578,0;4.9936,.8717,0;4.1283,2.3755,0;7.0643,.6244,0;7.3664,2.3328,0;4.1223,.3704,0;3.257,1.8742,0;8.6951,1.2169,0;4.9921,1.8717,0;0,-1,0;-1.735,2.0001,0;5.5946,3.5147,0;11.083,5.5885,0;11.0815,4.5885,0;0,2.0104,0;10.2133,3.0897,0;3.2496,.869,0;6.7154,1.567,0;1.7313,-1.0038,0;1.735,2.0001,0;11.0801,3.5885,0;13.6821,.0795,0;11.9425,2.5898,0;10.6391,.3397,0;13.245,1.8365,0;11.9404,-.4154,0;-1.3001,.2469,0;8.4875,.2,0;7.8833,-.0206,0;8.357,2.6578,0;8.8488,2.2435,0;5.4859,.9588,0;5.1644,.4018,0;3.8078,2.7593,0;4.4509,2.7574,0;7.065,.1244,0;6.5722,.5358,0;6.9345,2.5848,0;7.5385,2.8023,0;4.4439,-.0125,0;3.8019,-.0135,0;2.7641,1.79,0;3.0876,2.3446,0;9.0167,.8341,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;5.1252,3.6869,0;5.7668,3.9842,0;6.0641,3.3426,0;11.583,5.5878,0;10.583,5.5892,0;11.0837,6.0885,0;10.5815,4.5892,0;11.5815,4.5878,0;1.7365,2.5001,0;

Duplicates CHEMBL110730_p0_t0;CHEMBL138879_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110730_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110730_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110730_p0_t0.sdf

Formula	C₂₈H₃₇BrN₄O₃
MW	557.53
InChIKey	NSNVDTQEDMRJDI-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.1
logP	5.1898
PSA	78.26
MR	155.266
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.46991
PM7_Total_Energy_ev	-5790.90443
PM7_Electronic_Energy_ev	-57514.11637
PM7_Dipole_Debye	4.06882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.471
PM7_LUMO_Energy_ev	-0.465
PM7_COSMO_Area_square_ang	519.65
PM7_COSMO_Volue_cubic_ang	644.92
PM7_Electron_Affinity_ev	0.465
PM7_Ionization_Energy_ev	8.471
PM7_Energy_Gap_ev	8.006
PM7_Global_Hardness_ev	4.003
PM7_Global_Softness_ev	0.2498126405196103
PM7_Chemical_Potential_ev	-4.468
PM7_Electronigativity_ev	4.468
PM7_Back_Donation_Energy_ev	-1.00075
PM7_Electrophilicity_ev	2.4935078690981762
OPENEYE_Name	[4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-ethoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2-hydroxy-4,6-dimethyl-3-pyridyl)methanone
SMILES	c1cc(ccc1C(=NOCC)C2CCN(CC2)C3(CCN(CC3)C(=O)c4c(cc(nc4O)C)C)C)Br
Canonical_SMILES	CCO/N=C(c1ccc(cc1)Br)/[C@@H]1CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)cc(nc1O)C
InChI	1/C28H37BrN4O3/c1-5-36-31-25(21-6-8-23(29)9-7-21)22-10-14-33(15-11-22)28(4)12-16-32(17-13-28)27(35)24-19(2)18-20(3)30-26(24)34/h6-9,18,22H,5,10-17H2,1-4H3,(H,30,34)/f/h34H
InChI_3D	1S/C28H37BrN4O3/c1-5-36-31-25(21-6-8-23(29)9-7-21)22-10-14-33(15-11-22)28(4)12-16-32(17-13-28)27(35)24-19(2)18-20(3)30-26(24)34/h6-9,18,22H,5,10-17H2,1-4H3,(H,30,34)/b31-25+
AuxInfo	1/1/N:27,24,25,26,28,1,2,3,4,14,15,16,17,18,19,20,21,5,8,10,6,22,9,7,12,11,13,23,36,29,30,31,32,34,33,35/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;s6;s7;;;;;s14;s15;s16;s17;s12s14s15;s16s17;s8;s10;s23;;s27;d10s11;w12;s13s20s21;s18s19s23;d13;s11;s28s30;s9;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s34;/rC:11.9425,2.0898,0;11.0728,.5885,0;12.8123,1.5859,0;11.9426,.0846,0;-.8675,.4975,0;11.0772,1.5885,0;.8675,.4975,0;;12.8168,.5808,0;-.8675,1.5027,0;.8675,1.5027,0;10.2119,2.0897,0;1.7328,-.0038,0;8.0541,.4493,0;8.3562,2.1578,0;4.9936,.8717,0;4.1283,2.3755,0;7.0643,.6244,0;7.3664,2.3328,0;4.1223,.3704,0;3.257,1.8742,0;8.6951,1.2169,0;4.9921,1.8717,0;0,-1,0;-1.735,2.0001,0;5.5946,3.5147,0;11.083,5.5885,0;11.0815,4.5885,0;0,2.0104,0;10.2133,3.0897,0;3.2496,.869,0;6.7154,1.567,0;1.7313,-1.0038,0;1.735,2.0001,0;11.0801,3.5885,0;13.6821,.0795,0;11.9425,2.5898,0;10.6391,.3397,0;13.245,1.8365,0;11.9404,-.4154,0;-1.3001,.2469,0;8.4875,.2,0;7.8833,-.0206,0;8.357,2.6578,0;8.8488,2.2435,0;5.4859,.9588,0;5.1644,.4018,0;3.8078,2.7593,0;4.4509,2.7574,0;7.065,.1244,0;6.5722,.5358,0;6.9345,2.5848,0;7.5385,2.8023,0;4.4439,-.0125,0;3.8019,-.0135,0;2.7641,1.79,0;3.0876,2.3446,0;9.0167,.8341,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;5.1252,3.6869,0;5.7668,3.9842,0;6.0641,3.3426,0;11.583,5.5878,0;10.583,5.5892,0;11.0837,6.0885,0;10.5815,4.5892,0;11.5815,4.5878,0;1.7365,2.5001,0;
Duplicates	CHEMBL110730_p0_t0;CHEMBL138879_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110730_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110730_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110730_p0_t0.sdf