CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189753_p7 (2531869)

Formula C₃₅H₄₂N₅O₅

MW 612.75

InChIKey MJFMCJRNWDTCIF-QEEGINRDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 87

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 91

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.23

logP 4.4024

PSA 113.35

MR 179.639

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.54094

PM7_Total_Energy_ev -7266.73015

PM7_Electronic_Energy_ev -70712.18698

PM7_Dipole_Debye 26.7307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.477

PM7_LUMO_Energy_ev -4.084

PM7_COSMO_Area_square_ang 638.41

PM7_COSMO_Volue_cubic_ang 749.23

PM7_Electron_Affinity_ev 4.084

PM7_Ionization_Energy_ev 10.477

PM7_Energy_Gap_ev 6.393

PM7_Global_Hardness_ev 3.1965

PM7_Global_Softness_ev 0.3128421711246676

PM7_Chemical_Potential_ev -7.2805

PM7_Electronigativity_ev 7.2805

PM7_Back_Donation_Energy_ev -0.799125

PM7_Electrophilicity_ev 8.291206045674956

OPENEYE_Name ~{N}-[1-[[4-(dimethylcarbamoyl)phenyl]methyl]piperidin-1-ium-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide

SMILES c1cc(ccc1C(=O)N(C)C)C[NH+]2CCC(CC2)NC(=O)c3ccc(nc3)C(=O)N4CCC(CC4)C(=O)c5ccc(cc5)OC

Canonical_SMILES COc1ccc(cc1)C(=O)[C@@H]1CCN(CC1)C(=O)c1ccc(cn1)C(=O)N[C@@H]1CC[N@H+](CC1)Cc1ccc(cc1)C(=O)N(C)C

InChI 1/C35H41N5O5/c1-38(2)34(43)27-6-4-24(5-7-27)23-39-18-16-29(17-19-39)37-33(42)28-10-13-31(36-22-28)35(44)40-20-14-26(15-21-40)32(41)25-8-11-30(45-3)12-9-25/h4-13,22,26,29H,14-21,23H2,1-3H3,(H,37,42)/p+1/fC35H42N5O5/h37,39H/q+1

InChI_3D 1S/C35H41N5O5/c1-38(2)34(43)27-6-4-24(5-7-27)23-39-18-16-29(17-19-39)37-33(42)28-10-13-31(36-22-28)35(44)40-20-14-26(15-21-40)32(41)25-8-11-30(45-3)12-9-25/h4-13,22,26,29H,14-21,23H2,1-3H3,(H,37,42)/p+1

AuxInfo 1/1/N:32,33,34,6,7,1,2,3,4,5,8,9,10,22,23,24,25,28,29,26,27,11,35,15,12,30,13,14,31,16,17,18,20,19,21,36,39,40,38,37,41,43,42,44,45/E:(1,2)(4,5)(6,7)(8,9)(11,12)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s3d4;s1d2;s5d11;s6d7;s8d9;s10;s12;s13;s14;s17;;;;;s22;s23;s24;s25;s18s22s23;s24s25;;;;s15;s11d17;s21s26s27;s28s29s35;s20s31;s19s32s33;d18;d19;d20;d21;s16s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s39;s38;/rC:-3.0993,-7.0084,0;-3.9602,-5.5021,0;-1.956,7.4608,0;-.3279,8.0606,0;;-2.2266,-6.5096,0;-3.0875,-5.0033,0;-2.3035,8.404,0;-.6754,9.0038,0;-.8675,.4975,0;.8675,1.5027,0;-.97,7.2939,0;-3.9617,-6.5021,0;.8675,.4975,0;-2.2162,-5.5045,0;-1.665,9.1803,0;-.8675,1.5027,0;-.6243,6.3555,0;-5.481,-7.3704,0;2.3818,-.3797,0;-1.735,2.0001,0;-2.6099,4.5105,0;-.8749,4.5156,0;-.1222,-2.4209,0;1.5067,-3.0183,0;-2.6069,3.5053,0;-.8719,3.5104,0;-.4683,-3.3647,0;1.1606,-3.962,0;-1.7439,5.0105,0;.8635,-2.2525,0;-6.3405,-5.8666,0;-7.2131,-7.3628,0;-2.9961,10.2884,0;-1.348,-5.0083,0;0,2.0104,0;-1.7379,3.0001,0;.1713,-4.14,0;2.3803,-1.3797,0;-6.3449,-6.8666,0;.3612,6.1857,0;-5.4854,-8.3704,0;3.2485,.119,0;-2.5995,1.4976,0;-2.0107,10.1186,0;-3.1022,-7.5084,0;-4.3925,-5.2508,0;-2.2753,7.076,0;.1647,7.975,0;0,-.5,0;-1.7954,-6.7628,0;-3.0868,-4.5033,0;-2.7964,8.4874,0;-.3544,9.3871,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.7814,4.9801,0;-3.1021,4.4227,0;-.3822,4.4307,0;-.7062,4.9863,0;-.1201,-1.9209,0;-.6143,-2.3324,0;1.9393,-3.2689,0;1.8283,-2.6354,0;-3.0994,3.5916,0;-2.7784,3.0356,0;-.6977,3.0417,0;-.38,3.5996,0;-.9002,-3.1128,0;-.7921,-3.7456,0;1.1614,-4.462,0;1.653,-4.049,0;-2.066,5.3929,0;.6941,-1.7821,0;-5.8405,-5.8688,0;-6.8405,-5.8645,0;-6.3383,-5.3667,0;-7.4612,-6.9287,0;-6.965,-7.7969,0;-7.6472,-7.6109,0;-3.081,9.7957,0;-2.9112,10.7812,0;-3.4889,10.3733,0;-1.0999,-5.4424,0;-1.5961,-4.5742,0;2.813,-1.6303,0;.3421,-4.6099,0;

Duplicates CHEMBL5189753_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189753_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189753_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189753_p7.sdf

Formula	C₃₅H₄₂N₅O₅
MW	612.75
InChIKey	MJFMCJRNWDTCIF-QEEGINRDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	87
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	91
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.23
logP	4.4024
PSA	113.35
MR	179.639
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.54094
PM7_Total_Energy_ev	-7266.73015
PM7_Electronic_Energy_ev	-70712.18698
PM7_Dipole_Debye	26.7307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.477
PM7_LUMO_Energy_ev	-4.084
PM7_COSMO_Area_square_ang	638.41
PM7_COSMO_Volue_cubic_ang	749.23
PM7_Electron_Affinity_ev	4.084
PM7_Ionization_Energy_ev	10.477
PM7_Energy_Gap_ev	6.393
PM7_Global_Hardness_ev	3.1965
PM7_Global_Softness_ev	0.3128421711246676
PM7_Chemical_Potential_ev	-7.2805
PM7_Electronigativity_ev	7.2805
PM7_Back_Donation_Energy_ev	-0.799125
PM7_Electrophilicity_ev	8.291206045674956
OPENEYE_Name	~{N}-[1-[[4-(dimethylcarbamoyl)phenyl]methyl]piperidin-1-ium-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
SMILES	c1cc(ccc1C(=O)N(C)C)C[NH+]2CCC(CC2)NC(=O)c3ccc(nc3)C(=O)N4CCC(CC4)C(=O)c5ccc(cc5)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)[C@@H]1CCN(CC1)C(=O)c1ccc(cn1)C(=O)N[C@@H]1CC[N@H+](CC1)Cc1ccc(cc1)C(=O)N(C)C
InChI	1/C35H41N5O5/c1-38(2)34(43)27-6-4-24(5-7-27)23-39-18-16-29(17-19-39)37-33(42)28-10-13-31(36-22-28)35(44)40-20-14-26(15-21-40)32(41)25-8-11-30(45-3)12-9-25/h4-13,22,26,29H,14-21,23H2,1-3H3,(H,37,42)/p+1/fC35H42N5O5/h37,39H/q+1
InChI_3D	1S/C35H41N5O5/c1-38(2)34(43)27-6-4-24(5-7-27)23-39-18-16-29(17-19-39)37-33(42)28-10-13-31(36-22-28)35(44)40-20-14-26(15-21-40)32(41)25-8-11-30(45-3)12-9-25/h4-13,22,26,29H,14-21,23H2,1-3H3,(H,37,42)/p+1
AuxInfo	1/1/N:32,33,34,6,7,1,2,3,4,5,8,9,10,22,23,24,25,28,29,26,27,11,35,15,12,30,13,14,31,16,17,18,20,19,21,36,39,40,38,37,41,43,42,44,45/E:(1,2)(4,5)(6,7)(8,9)(11,12)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s3d4;s1d2;s5d11;s6d7;s8d9;s10;s12;s13;s14;s17;;;;;s22;s23;s24;s25;s18s22s23;s24s25;;;;s15;s11d17;s21s26s27;s28s29s35;s20s31;s19s32s33;d18;d19;d20;d21;s16s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s39;s38;/rC:-3.0993,-7.0084,0;-3.9602,-5.5021,0;-1.956,7.4608,0;-.3279,8.0606,0;;-2.2266,-6.5096,0;-3.0875,-5.0033,0;-2.3035,8.404,0;-.6754,9.0038,0;-.8675,.4975,0;.8675,1.5027,0;-.97,7.2939,0;-3.9617,-6.5021,0;.8675,.4975,0;-2.2162,-5.5045,0;-1.665,9.1803,0;-.8675,1.5027,0;-.6243,6.3555,0;-5.481,-7.3704,0;2.3818,-.3797,0;-1.735,2.0001,0;-2.6099,4.5105,0;-.8749,4.5156,0;-.1222,-2.4209,0;1.5067,-3.0183,0;-2.6069,3.5053,0;-.8719,3.5104,0;-.4683,-3.3647,0;1.1606,-3.962,0;-1.7439,5.0105,0;.8635,-2.2525,0;-6.3405,-5.8666,0;-7.2131,-7.3628,0;-2.9961,10.2884,0;-1.348,-5.0083,0;0,2.0104,0;-1.7379,3.0001,0;.1713,-4.14,0;2.3803,-1.3797,0;-6.3449,-6.8666,0;.3612,6.1857,0;-5.4854,-8.3704,0;3.2485,.119,0;-2.5995,1.4976,0;-2.0107,10.1186,0;-3.1022,-7.5084,0;-4.3925,-5.2508,0;-2.2753,7.076,0;.1647,7.975,0;0,-.5,0;-1.7954,-6.7628,0;-3.0868,-4.5033,0;-2.7964,8.4874,0;-.3544,9.3871,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.7814,4.9801,0;-3.1021,4.4227,0;-.3822,4.4307,0;-.7062,4.9863,0;-.1201,-1.9209,0;-.6143,-2.3324,0;1.9393,-3.2689,0;1.8283,-2.6354,0;-3.0994,3.5916,0;-2.7784,3.0356,0;-.6977,3.0417,0;-.38,3.5996,0;-.9002,-3.1128,0;-.7921,-3.7456,0;1.1614,-4.462,0;1.653,-4.049,0;-2.066,5.3929,0;.6941,-1.7821,0;-5.8405,-5.8688,0;-6.8405,-5.8645,0;-6.3383,-5.3667,0;-7.4612,-6.9287,0;-6.965,-7.7969,0;-7.6472,-7.6109,0;-3.081,9.7957,0;-2.9112,10.7812,0;-3.4889,10.3733,0;-1.0999,-5.4424,0;-1.5961,-4.5742,0;2.813,-1.6303,0;.3421,-4.6099,0;
Duplicates	CHEMBL5189753_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189753_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189753_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189753_p7.sdf