CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110730_p7_t0 (11610)

Formula C₂₈H₃₈BrN₄O₃

MW 558.54

InChIKey NSNVDTQEDMRJDI-CSUAZXPBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.1

logP 5.404

PSA 79.46

MR 156.229

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.24525

PM7_Total_Energy_ev -5798.58026

PM7_Electronic_Energy_ev -58163.49704

PM7_Dipole_Debye 4.64581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.442

PM7_LUMO_Energy_ev -3.19

PM7_COSMO_Area_square_ang 520.22

PM7_COSMO_Volue_cubic_ang 644.25

PM7_Electron_Affinity_ev 3.19

PM7_Ionization_Energy_ev 11.442

PM7_Energy_Gap_ev 8.252

PM7_Global_Hardness_ev 4.126

PM7_Global_Softness_ev 0.2423654871546292

PM7_Chemical_Potential_ev -7.316

PM7_Electronigativity_ev 7.316

PM7_Back_Donation_Energy_ev -1.0315

PM7_Electrophilicity_ev 6.486167716917111

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

SMILES c1cc(ccc1C(=NOCC)C2CC[NH+](CC2)C3(CCN(CC3)C(=O)c4c(cc(nc4O)C)C)C)Br

Canonical_SMILES CCO/N=C(c1ccc(cc1)Br)/[C@@H]1CC[N@@H+](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)/p+1/fC28H38BrN4O3/h33-34H/q+1

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)/p+1/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:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:9.0161,5.8074,0;9.3082,4.0972,0;10.0069,5.9766,0;10.2991,4.2664,0;-.8675,.4975,0;8.6718,4.8685,0;.8675,.4975,0;;10.6535,5.207,0;-.8675,1.5027,0;.8675,1.5027,0;7.686,4.7001,0;2.3818,-.3797,0;7.3375,2.7623,0;6.4766,4.2686,0;4.1272,1.6255,0;4.9925,.1217,0;6.4648,2.2635,0;5.6039,3.7698,0;3.2559,1.1242,0;4.1212,-.3796,0;7.339,3.7623,0;4.991,1.1217,0;0,-1,0;-1.735,2.0001,0;6.7143,.817,0;6.117,7.9464,0;6.7557,7.1769,0;0,2.0104,0;7.0474,5.4696,0;3.2485,.119,0;5.5935,2.7647,0;2.3803,-1.3797,0;1.735,2.0001,0;7.3944,6.4075,0;11.6392,5.3754,0;8.6962,6.1917,0;9.134,3.6285,0;10.1791,6.4461,0;10.6173,3.8807,0;-1.3001,.2469,0;7.8301,2.8479,0;7.5069,2.2918,0;6.1573,4.6533,0;6.8004,4.6496,0;4.4499,2.0074,0;3.8067,2.0093,0;5.1633,-.3482,0;5.4849,.2088,0;6.7853,1.8797,0;6.1432,1.8806,0;5.1108,3.6871,0;5.4359,4.2407,0;3.0865,1.5946,0;2.763,1.04,0;3.8008,-.7635,0;4.4428,-.7625,0;7.8311,3.6738,0;.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;6.8014,1.3094,0;6.6272,.3246,0;7.2067,.7299,0;6.5018,8.2657,0;5.7323,7.6271,0;5.7977,8.3311,0;6.371,6.8576,0;7.1405,7.4963,0;1.7365,2.5001,0;5.1017,2.8547,0;

Duplicates CHEMBL110730_p7_t0;CHEMBL138879_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110730_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110730_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110730_p7_t0.sdf

Formula	C₂₈H₃₈BrN₄O₃
MW	558.54
InChIKey	NSNVDTQEDMRJDI-CSUAZXPBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.1
logP	5.404
PSA	79.46
MR	156.229
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.24525
PM7_Total_Energy_ev	-5798.58026
PM7_Electronic_Energy_ev	-58163.49704
PM7_Dipole_Debye	4.64581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.442
PM7_LUMO_Energy_ev	-3.19
PM7_COSMO_Area_square_ang	520.22
PM7_COSMO_Volue_cubic_ang	644.25
PM7_Electron_Affinity_ev	3.19
PM7_Ionization_Energy_ev	11.442
PM7_Energy_Gap_ev	8.252
PM7_Global_Hardness_ev	4.126
PM7_Global_Softness_ev	0.2423654871546292
PM7_Chemical_Potential_ev	-7.316
PM7_Electronigativity_ev	7.316
PM7_Back_Donation_Energy_ev	-1.0315
PM7_Electrophilicity_ev	6.486167716917111
OPENEYE_Name	[4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-ethoxy-carbonimidoyl]piperidin-1-ium-1-yl]-4-methyl-1-piperidyl]-(2-hydroxy-4,6-dimethyl-3-pyridyl)methanone
SMILES	c1cc(ccc1C(=NOCC)C2CC[NH+](CC2)C3(CCN(CC3)C(=O)c4c(cc(nc4O)C)C)C)Br
Canonical_SMILES	CCO/N=C(c1ccc(cc1)Br)/[C@@H]1CC[N@@H+](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)/p+1/fC28H38BrN4O3/h33-34H/q+1
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)/p+1/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:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:9.0161,5.8074,0;9.3082,4.0972,0;10.0069,5.9766,0;10.2991,4.2664,0;-.8675,.4975,0;8.6718,4.8685,0;.8675,.4975,0;;10.6535,5.207,0;-.8675,1.5027,0;.8675,1.5027,0;7.686,4.7001,0;2.3818,-.3797,0;7.3375,2.7623,0;6.4766,4.2686,0;4.1272,1.6255,0;4.9925,.1217,0;6.4648,2.2635,0;5.6039,3.7698,0;3.2559,1.1242,0;4.1212,-.3796,0;7.339,3.7623,0;4.991,1.1217,0;0,-1,0;-1.735,2.0001,0;6.7143,.817,0;6.117,7.9464,0;6.7557,7.1769,0;0,2.0104,0;7.0474,5.4696,0;3.2485,.119,0;5.5935,2.7647,0;2.3803,-1.3797,0;1.735,2.0001,0;7.3944,6.4075,0;11.6392,5.3754,0;8.6962,6.1917,0;9.134,3.6285,0;10.1791,6.4461,0;10.6173,3.8807,0;-1.3001,.2469,0;7.8301,2.8479,0;7.5069,2.2918,0;6.1573,4.6533,0;6.8004,4.6496,0;4.4499,2.0074,0;3.8067,2.0093,0;5.1633,-.3482,0;5.4849,.2088,0;6.7853,1.8797,0;6.1432,1.8806,0;5.1108,3.6871,0;5.4359,4.2407,0;3.0865,1.5946,0;2.763,1.04,0;3.8008,-.7635,0;4.4428,-.7625,0;7.8311,3.6738,0;.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;6.8014,1.3094,0;6.6272,.3246,0;7.2067,.7299,0;6.5018,8.2657,0;5.7323,7.6271,0;5.7977,8.3311,0;6.371,6.8576,0;7.1405,7.4963,0;1.7365,2.5001,0;5.1017,2.8547,0;
Duplicates	CHEMBL110730_p7_t0;CHEMBL138879_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110730_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110730_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110730_p7_t0.sdf