CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110757_p0_t1 (11642)

Formula C₂₈H₃₈BrN₄O₃

MW 558.54

InChIKey XXBAQSKVZOMDJH-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 71.40142

PM7_Total_Energy_ev -5798.66832

PM7_Electronic_Energy_ev -57844.17283

PM7_Dipole_Debye 3.28229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.296

PM7_LUMO_Energy_ev -3.474

PM7_COSMO_Area_square_ang 518.68

PM7_COSMO_Volue_cubic_ang 651.54

PM7_Electron_Affinity_ev 3.474

PM7_Ionization_Energy_ev 11.296

PM7_Energy_Gap_ev 7.822

PM7_Global_Hardness_ev 3.911

PM7_Global_Softness_ev 0.25568908207619534

PM7_Chemical_Potential_ev -7.385

PM7_Electronigativity_ev 7.385

PM7_Back_Donation_Energy_ev -0.97775

PM7_Electrophilicity_ev 6.972414344157505

OPENEYE_Name 5-[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(=O)[nH]c4C)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(=O)[nH]c1C

InChI 1/C28H37BrN4O3/c1-5-36-31-26(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)25-19(2)18-24(34)30-20(25)3/h6-9,18,22H,5,10-17H2,1-4H3,(H,30,34)/p+1/fC28H38BrN4O3/h30,33H/q+1

InChI_3D 1S/C28H37BrN4O3/c1-5-36-31-26(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)25-19(2)18-24(34)30-20(25)3/h6-9,18,22H,5,10-17H2,1-4H3,(H,30,34)/p+1/b31-26+

AuxInfo 1/1/N:27,24,25,26,28,1,2,3,4,16,17,14,15,20,21,18,19,7,9,10,5,22,6,11,8,12,13,23,36,30,29,31,32,33,34,35/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;;;d7s8;d8;s7;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:12.4538,2.4927,0;11.1219,3.6047,0;13.098,3.2643,0;11.7662,4.3763,0;11.469,2.6668,0;12.7575,4.21,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;10.8281,1.8992,0;2.3818,-.3797,0;5.6426,.4957,0;4.7772,1.9996,0;8.2386,2.7001,0;9.1083,1.1988,0;4.7713,-.0056,0;3.906,1.4982,0;7.3688,2.1962,0;8.2385,.6949,0;9.1039,2.1988,0;5.6411,1.4958,0;0,-1,0;2.3856,2.3732,0;6.2436,3.1388,0;12.8463,-1.0886,0;12.502,-.1498,0;11.1724,.9603,0;0,2.0104,0;3.8986,.4931,0;7.3644,1.1911,0;-1.735,2.0001,0;2.3803,-1.3797,0;12.1576,.7891,0;13.3984,4.9776,0;12.6252,2.023,0;10.6292,3.6896,0;13.5904,3.1772,0;11.5926,4.8452,0;-1.3001,.2469,0;6.1349,.5828,0;5.8133,.0258,0;4.4568,2.3834,0;5.0999,2.3815,0;8.5602,3.083,0;7.917,3.0829,0;9.2805,.7294,0;9.6004,1.2873,0;5.0929,-.3884,0;4.4509,-.3894,0;3.4131,1.414,0;3.7366,1.9686,0;7.198,2.6661,0;6.8762,2.1106,0;7.9192,.3102,0;8.5612,.313,0;9.2747,2.6688,0;.5,-1,0;0,-1.5,0;-.5,-1,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;5.7742,3.3109,0;6.713,2.9666,0;6.4158,3.6082,0;13.3157,-.9164,0;12.3769,-1.2608,0;13.0184,-1.558,0;12.0325,-.3219,0;12.9714,.0224,0;0,2.5104,0;7.195,.7206,0;

Duplicates CHEMBL110757_p0_t1;CHEMBL110757_p7_t1;CHEMBL336246_p0_t1;CHEMBL336246_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110757_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110757_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110757_p0_t1.sdf

Formula	C₂₈H₃₈BrN₄O₃
MW	558.54
InChIKey	XXBAQSKVZOMDJH-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	71.40142
PM7_Total_Energy_ev	-5798.66832
PM7_Electronic_Energy_ev	-57844.17283
PM7_Dipole_Debye	3.28229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.296
PM7_LUMO_Energy_ev	-3.474
PM7_COSMO_Area_square_ang	518.68
PM7_COSMO_Volue_cubic_ang	651.54
PM7_Electron_Affinity_ev	3.474
PM7_Ionization_Energy_ev	11.296
PM7_Energy_Gap_ev	7.822
PM7_Global_Hardness_ev	3.911
PM7_Global_Softness_ev	0.25568908207619534
PM7_Chemical_Potential_ev	-7.385
PM7_Electronigativity_ev	7.385
PM7_Back_Donation_Energy_ev	-0.97775
PM7_Electrophilicity_ev	6.972414344157505
OPENEYE_Name	5-[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(=O)[nH]c4C)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(=O)[nH]c1C
InChI	1/C28H37BrN4O3/c1-5-36-31-26(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)25-19(2)18-24(34)30-20(25)3/h6-9,18,22H,5,10-17H2,1-4H3,(H,30,34)/p+1/fC28H38BrN4O3/h30,33H/q+1
InChI_3D	1S/C28H37BrN4O3/c1-5-36-31-26(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)25-19(2)18-24(34)30-20(25)3/h6-9,18,22H,5,10-17H2,1-4H3,(H,30,34)/p+1/b31-26+
AuxInfo	1/1/N:27,24,25,26,28,1,2,3,4,16,17,14,15,20,21,18,19,7,9,10,5,22,6,11,8,12,13,23,36,30,29,31,32,33,34,35/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;;;d7s8;d8;s7;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:12.4538,2.4927,0;11.1219,3.6047,0;13.098,3.2643,0;11.7662,4.3763,0;11.469,2.6668,0;12.7575,4.21,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;10.8281,1.8992,0;2.3818,-.3797,0;5.6426,.4957,0;4.7772,1.9996,0;8.2386,2.7001,0;9.1083,1.1988,0;4.7713,-.0056,0;3.906,1.4982,0;7.3688,2.1962,0;8.2385,.6949,0;9.1039,2.1988,0;5.6411,1.4958,0;0,-1,0;2.3856,2.3732,0;6.2436,3.1388,0;12.8463,-1.0886,0;12.502,-.1498,0;11.1724,.9603,0;0,2.0104,0;3.8986,.4931,0;7.3644,1.1911,0;-1.735,2.0001,0;2.3803,-1.3797,0;12.1576,.7891,0;13.3984,4.9776,0;12.6252,2.023,0;10.6292,3.6896,0;13.5904,3.1772,0;11.5926,4.8452,0;-1.3001,.2469,0;6.1349,.5828,0;5.8133,.0258,0;4.4568,2.3834,0;5.0999,2.3815,0;8.5602,3.083,0;7.917,3.0829,0;9.2805,.7294,0;9.6004,1.2873,0;5.0929,-.3884,0;4.4509,-.3894,0;3.4131,1.414,0;3.7366,1.9686,0;7.198,2.6661,0;6.8762,2.1106,0;7.9192,.3102,0;8.5612,.313,0;9.2747,2.6688,0;.5,-1,0;0,-1.5,0;-.5,-1,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;5.7742,3.3109,0;6.713,2.9666,0;6.4158,3.6082,0;13.3157,-.9164,0;12.3769,-1.2608,0;13.0184,-1.558,0;12.0325,-.3219,0;12.9714,.0224,0;0,2.5104,0;7.195,.7206,0;
Duplicates	CHEMBL110757_p0_t1;CHEMBL110757_p7_t1;CHEMBL336246_p0_t1;CHEMBL336246_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110757_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110757_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110757_p0_t1.sdf