CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109890_m2 (10666)

Formula C₃₂H₄₂N₄O₄

MW 546.71

InChIKey HZDYLVGSBMCVIM-QEEYXBRLNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 82

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.16

logP 4.4438

PSA 92.34

MR 167.18

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 182.09725

PM7_Total_Energy_ev -6410.56814

PM7_Electronic_Energy_ev -63934.31496

PM7_Dipole_Debye 5.86644

PM7_Point_Group C2

PM7_HOMO_Energy_ev -12.719

PM7_LUMO_Energy_ev -5.659

PM7_COSMO_Area_square_ang 562.37

PM7_COSMO_Volue_cubic_ang 663.19

PM7_Electron_Affinity_ev 5.659

PM7_Ionization_Energy_ev 12.719

PM7_Energy_Gap_ev 7.06

PM7_Global_Hardness_ev 3.53

PM7_Global_Softness_ev 0.28328611898017

PM7_Chemical_Potential_ev -9.189

PM7_Electronigativity_ev 9.189

PM7_Back_Donation_Energy_ev -0.8825

PM7_Electrophilicity_ev 11.960017138810198

OPENEYE_Name 3-(1-methylpiperidin-1-ium-1-yl)-~{N}-[4-[3-(1-methylpiperidin-1-ium-1-yl)propanoylamino]-9,10-dioxo-1-anthryl]propanamide

SMILES c1ccc2c(c1)C(=O)c3c(c(ccc3NC(=O)CC[N+]4(CCCCC4)C)NC(=O)CC[N+]5(CCCCC5)C)C2=O

Canonical_SMILES O=C(Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NC(=O)CC[N+]1(C)CCCCC1)CC[N+]1(C)CCCCC1

InChI 1/C32H40N4O4/c1-35(17-7-3-8-18-35)21-15-27(37)33-25-13-14-26(34-28(38)16-22-36(2)19-9-4-10-20-36)30-29(25)31(39)23-11-5-6-12-24(23)32(30)40/h5-6,11-14H,3-4,7-10,15-22H2,1-2H3/p+2/fC32H42N4O4/h33-34H/q+2

InChI_3D 1S/C32H40N4O4/c1-35(17-7-3-8-18-35)21-15-27(37)33-25-13-14-26(34-28(38)16-22-36(2)19-9-4-10-20-36)30-29(25)31(39)23-11-5-6-12-24(23)32(30)40/h5-6,11-14H,3-4,7-10,15-22H2,1-2H3/p+2

AuxInfo 1/5/N:27,28,17,18,1,2,19,20,21,22,3,4,5,6,29,30,23,24,25,26,31,32,7,8,11,12,15,16,9,10,13,14,33,34,35,36,39,40,37,38/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)/F:m/E:m/CRV:35+1,36+1,37-1,38-1/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;;s9;s5d9;s6d10;s7s9;s8s10;;;;;s17;s17;s18;s18;s19;s20;s21;s22;;;s15;s16;s29;s30;s11s15;s12s16;s23s24s27s31;s25s26s28s32;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;/rC:-.2809,9.7614,0;.3662,10.5311,0;.0631,8.8219,0;1.3573,10.3613,0;3.7117,6.4052,0;4.3601,7.1771,0;1.0488,8.6436,0;1.6949,9.4141,0;2.3779,7.5258,0;3.0264,8.2976,0;2.7202,6.5835,0;4.0171,8.1272,0;1.3911,7.704,0;2.6833,9.2451,0;2.4161,4.8783,0;5.6442,8.7209,0;;10.0327,11.9423,0;-.8675,.4975,0;.8675,.4975,0;9.393,12.7109,0;9.6923,11.0019,0;-.8675,1.5027,0;.8675,1.5027,0;8.4029,12.5375,0;8.7021,10.8285,0;-1.1275,3.3488,0;6.5396,12.4752,0;1.7718,4.1135,0;6.2864,9.4874,0;1.1275,3.3488,0;6.9286,10.254,0;2.0759,5.8187,0;4.6593,8.8938,0;0,2.0104,0;8.0524,11.5955,0;.7469,6.9391,0;3.3248,10.0123,0;3.4006,4.7027,0;5.987,7.7815,0;-.7733,9.848,0;.1943,11.0006,0;-.2588,8.4393,0;1.6791,10.7441,0;3.8818,5.9351,0;4.8524,7.0895,0;.321,-.3833,0;-.321,-.3833,0;10.4656,11.6922,0;10.3549,12.3246,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;9.8268,12.9596,0;9.223,13.1811,0;9.6922,10.5019,0;10.1847,10.9155,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;8.4044,13.0375,0;7.9109,12.6269,0;8.2698,10.5774,0;8.8735,10.3588,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;6.791,12.9074,0;6.2883,12.043,0;6.1074,12.7266,0;2.1542,3.7914,0;1.3894,4.4357,0;6.6697,9.1664,0;5.9031,9.8085,0;1.5099,3.0266,0;.7451,3.6709,0;7.3119,9.9329,0;6.5453,10.5751,0;1.5837,5.9065,0;4.4879,9.3635,0;

Duplicates CHEMBL109890_m2;CHEMBL1180005

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109890_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109890_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109890_m2.sdf

Formula	C₃₂H₄₂N₄O₄
MW	546.71
InChIKey	HZDYLVGSBMCVIM-QEEYXBRLNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	82
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.16
logP	4.4438
PSA	92.34
MR	167.18
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	182.09725
PM7_Total_Energy_ev	-6410.56814
PM7_Electronic_Energy_ev	-63934.31496
PM7_Dipole_Debye	5.86644
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-12.719
PM7_LUMO_Energy_ev	-5.659
PM7_COSMO_Area_square_ang	562.37
PM7_COSMO_Volue_cubic_ang	663.19
PM7_Electron_Affinity_ev	5.659
PM7_Ionization_Energy_ev	12.719
PM7_Energy_Gap_ev	7.06
PM7_Global_Hardness_ev	3.53
PM7_Global_Softness_ev	0.28328611898017
PM7_Chemical_Potential_ev	-9.189
PM7_Electronigativity_ev	9.189
PM7_Back_Donation_Energy_ev	-0.8825
PM7_Electrophilicity_ev	11.960017138810198
OPENEYE_Name	3-(1-methylpiperidin-1-ium-1-yl)-~{N}-[4-[3-(1-methylpiperidin-1-ium-1-yl)propanoylamino]-9,10-dioxo-1-anthryl]propanamide
SMILES	c1ccc2c(c1)C(=O)c3c(c(ccc3NC(=O)CC[N+]4(CCCCC4)C)NC(=O)CC[N+]5(CCCCC5)C)C2=O
Canonical_SMILES	O=C(Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NC(=O)CC[N+]1(C)CCCCC1)CC[N+]1(C)CCCCC1
InChI	1/C32H40N4O4/c1-35(17-7-3-8-18-35)21-15-27(37)33-25-13-14-26(34-28(38)16-22-36(2)19-9-4-10-20-36)30-29(25)31(39)23-11-5-6-12-24(23)32(30)40/h5-6,11-14H,3-4,7-10,15-22H2,1-2H3/p+2/fC32H42N4O4/h33-34H/q+2
InChI_3D	1S/C32H40N4O4/c1-35(17-7-3-8-18-35)21-15-27(37)33-25-13-14-26(34-28(38)16-22-36(2)19-9-4-10-20-36)30-29(25)31(39)23-11-5-6-12-24(23)32(30)40/h5-6,11-14H,3-4,7-10,15-22H2,1-2H3/p+2
AuxInfo	1/5/N:27,28,17,18,1,2,19,20,21,22,3,4,5,6,29,30,23,24,25,26,31,32,7,8,11,12,15,16,9,10,13,14,33,34,35,36,39,40,37,38/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)/F:m/E:m/CRV:35+1,36+1,37-1,38-1/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;;s9;s5d9;s6d10;s7s9;s8s10;;;;;s17;s17;s18;s18;s19;s20;s21;s22;;;s15;s16;s29;s30;s11s15;s12s16;s23s24s27s31;s25s26s28s32;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;/rC:-.2809,9.7614,0;.3662,10.5311,0;.0631,8.8219,0;1.3573,10.3613,0;3.7117,6.4052,0;4.3601,7.1771,0;1.0488,8.6436,0;1.6949,9.4141,0;2.3779,7.5258,0;3.0264,8.2976,0;2.7202,6.5835,0;4.0171,8.1272,0;1.3911,7.704,0;2.6833,9.2451,0;2.4161,4.8783,0;5.6442,8.7209,0;;10.0327,11.9423,0;-.8675,.4975,0;.8675,.4975,0;9.393,12.7109,0;9.6923,11.0019,0;-.8675,1.5027,0;.8675,1.5027,0;8.4029,12.5375,0;8.7021,10.8285,0;-1.1275,3.3488,0;6.5396,12.4752,0;1.7718,4.1135,0;6.2864,9.4874,0;1.1275,3.3488,0;6.9286,10.254,0;2.0759,5.8187,0;4.6593,8.8938,0;0,2.0104,0;8.0524,11.5955,0;.7469,6.9391,0;3.3248,10.0123,0;3.4006,4.7027,0;5.987,7.7815,0;-.7733,9.848,0;.1943,11.0006,0;-.2588,8.4393,0;1.6791,10.7441,0;3.8818,5.9351,0;4.8524,7.0895,0;.321,-.3833,0;-.321,-.3833,0;10.4656,11.6922,0;10.3549,12.3246,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;9.8268,12.9596,0;9.223,13.1811,0;9.6922,10.5019,0;10.1847,10.9155,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;8.4044,13.0375,0;7.9109,12.6269,0;8.2698,10.5774,0;8.8735,10.3588,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;6.791,12.9074,0;6.2883,12.043,0;6.1074,12.7266,0;2.1542,3.7914,0;1.3894,4.4357,0;6.6697,9.1664,0;5.9031,9.8085,0;1.5099,3.0266,0;.7451,3.6709,0;7.3119,9.9329,0;6.5453,10.5751,0;1.5837,5.9065,0;4.4879,9.3635,0;
Duplicates	CHEMBL109890_m2;CHEMBL1180005
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109890_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109890_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109890_m2.sdf