CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110730_p0_t1 (11609)

Formula C₂₈H₃₈BrN₄O₃

MW 558.54

InChIKey NSNVDTQEDMRJDI-AHUMJVLCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.11

logP 4.9917

PSA 79.2

MR 157.032

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.98256

PM7_Total_Energy_ev -5799.10823

PM7_Electronic_Energy_ev -58230.3837

PM7_Dipole_Debye 9.89509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.339

PM7_LUMO_Energy_ev -2.981

PM7_COSMO_Area_square_ang 518.65

PM7_COSMO_Volue_cubic_ang 646.14

PM7_Electron_Affinity_ev 2.981

PM7_Ionization_Energy_ev 11.339

PM7_Energy_Gap_ev 8.358

PM7_Global_Hardness_ev 4.179

PM7_Global_Softness_ev 0.23929169657812874

PM7_Chemical_Potential_ev -7.16

PM7_Electronigativity_ev 7.16

PM7_Back_Donation_Energy_ev -1.04475

PM7_Electrophilicity_ev 6.133716200047858

OPENEYE_Name 3-[4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-ethoxy-carbonimidoyl]piperidin-1-ium-1-yl]-4-methyl-piperidine-1-carbonyl]-4,6-dimethyl-1~{H}-pyridin-2-one

SMILES c1cc(ccc1C(=NOCC)C2CC[NH+](CC2)C3(CCN(CC3)C(=O)c4c(cc([nH]c4=O)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([nH]c1=O)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/h30,33H/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:27,24,25,26,28,1,2,3,4,16,17,14,15,20,21,18,19,7,9,10,5,22,6,8,12,11,13,23,36,30,29,31,32,33,34,35/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7d8;d7;s8;s5;s8;;;;;s14;s15;s16;s17;s12s16s17;s14s15;s9;s10;s23;;s27;w12;s10s11;s13s18s19;s20s21s23;d11;d13;s28s29;s6;s1;s2;s3;s4;s7;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;s30;s32;/rC:9.0161,5.8074,0;9.3082,4.0972,0;10.0069,5.9766,0;10.2991,4.2664,0;8.6718,4.8685,0;10.6535,5.207,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;7.686,4.7001,0;2.3818,-.3797,0;4.1272,1.6255,0;4.9925,.1217,0;7.3375,2.7623,0;6.4766,4.2686,0;3.2559,1.1242,0;4.1212,-.3796,0;6.4648,2.2635,0;5.6039,3.7698,0;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;7.0474,5.4696,0;0,2.0104,0;3.2485,.119,0;5.5935,2.7647,0;1.735,2.0001,0;2.3803,-1.3797,0;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;4.4499,2.0074,0;3.8067,2.0093,0;5.1633,-.3482,0;5.4849,.2088,0;7.8301,2.8479,0;7.5069,2.2918,0;6.1573,4.6533,0;6.8004,4.6496,0;3.0865,1.5946,0;2.763,1.04,0;3.8008,-.7635,0;4.4428,-.7625,0;6.7853,1.8797,0;6.1432,1.8806,0;5.1108,3.6871,0;5.4359,4.2407,0;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;0,2.5104,0;5.1017,2.8547,0;

Duplicates CHEMBL110730_p0_t1;CHEMBL110730_p7_t1;CHEMBL138879_p0_t1;CHEMBL138879_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110730_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110730_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110730_p0_t1.sdf

Formula	C₂₈H₃₈BrN₄O₃
MW	558.54
InChIKey	NSNVDTQEDMRJDI-AHUMJVLCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.11
logP	4.9917
PSA	79.2
MR	157.032
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.98256
PM7_Total_Energy_ev	-5799.10823
PM7_Electronic_Energy_ev	-58230.3837
PM7_Dipole_Debye	9.89509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.339
PM7_LUMO_Energy_ev	-2.981
PM7_COSMO_Area_square_ang	518.65
PM7_COSMO_Volue_cubic_ang	646.14
PM7_Electron_Affinity_ev	2.981
PM7_Ionization_Energy_ev	11.339
PM7_Energy_Gap_ev	8.358
PM7_Global_Hardness_ev	4.179
PM7_Global_Softness_ev	0.23929169657812874
PM7_Chemical_Potential_ev	-7.16
PM7_Electronigativity_ev	7.16
PM7_Back_Donation_Energy_ev	-1.04475
PM7_Electrophilicity_ev	6.133716200047858
OPENEYE_Name	3-[4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-ethoxy-carbonimidoyl]piperidin-1-ium-1-yl]-4-methyl-piperidine-1-carbonyl]-4,6-dimethyl-1~{H}-pyridin-2-one
SMILES	c1cc(ccc1C(=NOCC)C2CC[NH+](CC2)C3(CCN(CC3)C(=O)c4c(cc([nH]c4=O)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([nH]c1=O)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/h30,33H/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:27,24,25,26,28,1,2,3,4,16,17,14,15,20,21,18,19,7,9,10,5,22,6,8,12,11,13,23,36,30,29,31,32,33,34,35/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7d8;d7;s8;s5;s8;;;;;s14;s15;s16;s17;s12s16s17;s14s15;s9;s10;s23;;s27;w12;s10s11;s13s18s19;s20s21s23;d11;d13;s28s29;s6;s1;s2;s3;s4;s7;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;s30;s32;/rC:9.0161,5.8074,0;9.3082,4.0972,0;10.0069,5.9766,0;10.2991,4.2664,0;8.6718,4.8685,0;10.6535,5.207,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;7.686,4.7001,0;2.3818,-.3797,0;4.1272,1.6255,0;4.9925,.1217,0;7.3375,2.7623,0;6.4766,4.2686,0;3.2559,1.1242,0;4.1212,-.3796,0;6.4648,2.2635,0;5.6039,3.7698,0;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;7.0474,5.4696,0;0,2.0104,0;3.2485,.119,0;5.5935,2.7647,0;1.735,2.0001,0;2.3803,-1.3797,0;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;4.4499,2.0074,0;3.8067,2.0093,0;5.1633,-.3482,0;5.4849,.2088,0;7.8301,2.8479,0;7.5069,2.2918,0;6.1573,4.6533,0;6.8004,4.6496,0;3.0865,1.5946,0;2.763,1.04,0;3.8008,-.7635,0;4.4428,-.7625,0;6.7853,1.8797,0;6.1432,1.8806,0;5.1108,3.6871,0;5.4359,4.2407,0;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;0,2.5104,0;5.1017,2.8547,0;
Duplicates	CHEMBL110730_p0_t1;CHEMBL110730_p7_t1;CHEMBL138879_p0_t1;CHEMBL138879_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110730_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110730_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110730_p0_t1.sdf