CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109046_m2 (9692)

Formula C₃₀H₃₈N₄O₄

MW 518.65

InChIKey PNBNMXPPQYZJFM-GHCPFAJGNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 76

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 8

Unbranched_Chain 1

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 3.31

logP 3.6636

PSA 92.34

MR 157.566

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 207.75394

PM7_Total_Energy_ev -6110.19718

PM7_Electronic_Energy_ev -56587.62891

PM7_Dipole_Debye 0.8846

PM7_Point_Group C2

PM7_HOMO_Energy_ev -13.423

PM7_LUMO_Energy_ev -5.352

PM7_COSMO_Area_square_ang 532.22

PM7_COSMO_Volue_cubic_ang 622.93

PM7_Electron_Affinity_ev 5.352

PM7_Ionization_Energy_ev 13.423

PM7_Energy_Gap_ev 8.071

PM7_Global_Hardness_ev 4.0355

PM7_Global_Softness_ev 0.24780076818238136

PM7_Chemical_Potential_ev -9.3875

PM7_Electronigativity_ev 9.3875

PM7_Back_Donation_Energy_ev -1.008875

PM7_Electrophilicity_ev 10.918740707471192

OPENEYE_Name 2-(1-methylpiperidin-1-ium-1-yl)-~{N}-[6-[[2-(1-methylpiperidin-1-ium-1-yl)acetyl]amino]-9,10-dioxo-2-anthryl]acetamide

SMILES c1cc(cc2c1C(=O)c3cc(ccc3C2=O)NC(=O)C[N+]4(CCCCC4)C)NC(=O)C[N+]5(CCCCC5)C

Canonical_SMILES O=C(C[N+]1(C)CCCCC1)Nc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)NC(=O)C[N+]1(C)CCCCC1

InChI 1/C30H36N4O4/c1-33(13-5-3-6-14-33)19-27(35)31-21-9-11-23-25(17-21)29(37)24-12-10-22(18-26(24)30(23)38)32-28(36)20-34(2)15-7-4-8-16-34/h9-12,17-18H,3-8,13-16,19-20H2,1-2H3/p+2/fC30H38N4O4/h31-32H/q+2

InChI_3D 1S/C30H36N4O4/c1-33(13-5-3-6-14-33)19-27(35)31-21-9-11-23-25(17-21)29(37)24-12-10-22(18-26(24)30(23)38)32-28(36)20-34(2)15-7-4-8-16-34/h9-12,17-18H,3-8,13-16,19-20H2,1-2H3/p+2

AuxInfo 1/5/N:27,28,17,18,19,20,21,22,3,4,1,2,23,24,25,26,5,6,29,30,11,12,7,8,9,10,15,16,14,13,31,32,33,34,37,38,36,35/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)/F:m/E:m/CRV:33+1,34+1,35-1,36-1/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s7s10;s8s9;;;;;s17;s17;s18;s18;s19;s20;s21;s22;;;s15;s16;s11s15;s12s16;s23s24s27s29;s25s26s28s30;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;s32;/rC:2.3797,7.5366,0;6.3311,6.8183,0;1.7352,6.7648,0;6.9831,7.5863,0;3.0612,5.6444,0;5.6473,8.715,0;3.3683,7.3529,0;5.3443,6.9954,0;3.7103,6.4073,0;5.0025,7.9438,0;2.0759,5.8187,0;6.6411,8.5346,0;4.0108,8.1229,0;4.6947,6.2316,0;1.7718,4.1135,0;6.9488,10.2391,0;;8.729,14.349,0;-.8675,.4975,0;.8675,.4975,0;9.5955,13.8497,0;7.8605,13.8533,0;-.8675,1.5027,0;.8675,1.5027,0;9.5934,12.8445,0;7.8584,12.8481,0;-1.1275,3.3488,0;9.8497,10.9979,0;1.1275,3.3488,0;7.5946,11.0026,0;1.4316,5.0539,0;7.287,9.298,0;0,2.0104,0;8.7249,12.3386,0;3.6695,9.0628,0;5.0327,5.2904,0;2.7563,3.938,0;5.9647,10.4167,0;2.2103,8.0071,0;6.5001,6.3477,0;1.2428,6.8519,0;7.4751,7.4973,0;3.2304,5.1739,0;5.4771,9.1852,0;.321,-.3833,0;-.321,-.3833,0;8.4088,14.733,0;9.0509,14.7317,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;9.7666,14.3195,0;10.0878,13.7623,0;7.3679,13.7679,0;7.6914,14.3238,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;10.0859,12.9313,0;9.7653,12.375,0;7.6846,12.3793,0;7.3664,12.9369,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;10.2327,11.3193,0;9.4666,10.6766,0;10.171,10.6149,0;1.5099,3.0266,0;.7451,3.6709,0;7.2129,11.3255,0;7.9764,10.6796,0;.9394,5.1417,0;7.779,9.2092,0;

Duplicates CHEMBL109046_m2;CHEMBL1179990

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109046_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109046_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109046_m2.sdf

Formula	C₃₀H₃₈N₄O₄
MW	518.65
InChIKey	PNBNMXPPQYZJFM-GHCPFAJGNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	76
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	8
Unbranched_Chain	1
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	3.31
logP	3.6636
PSA	92.34
MR	157.566
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	207.75394
PM7_Total_Energy_ev	-6110.19718
PM7_Electronic_Energy_ev	-56587.62891
PM7_Dipole_Debye	0.8846
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-13.423
PM7_LUMO_Energy_ev	-5.352
PM7_COSMO_Area_square_ang	532.22
PM7_COSMO_Volue_cubic_ang	622.93
PM7_Electron_Affinity_ev	5.352
PM7_Ionization_Energy_ev	13.423
PM7_Energy_Gap_ev	8.071
PM7_Global_Hardness_ev	4.0355
PM7_Global_Softness_ev	0.24780076818238136
PM7_Chemical_Potential_ev	-9.3875
PM7_Electronigativity_ev	9.3875
PM7_Back_Donation_Energy_ev	-1.008875
PM7_Electrophilicity_ev	10.918740707471192
OPENEYE_Name	2-(1-methylpiperidin-1-ium-1-yl)-~{N}-[6-[[2-(1-methylpiperidin-1-ium-1-yl)acetyl]amino]-9,10-dioxo-2-anthryl]acetamide
SMILES	c1cc(cc2c1C(=O)c3cc(ccc3C2=O)NC(=O)C[N+]4(CCCCC4)C)NC(=O)C[N+]5(CCCCC5)C
Canonical_SMILES	O=C(C[N+]1(C)CCCCC1)Nc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)NC(=O)C[N+]1(C)CCCCC1
InChI	1/C30H36N4O4/c1-33(13-5-3-6-14-33)19-27(35)31-21-9-11-23-25(17-21)29(37)24-12-10-22(18-26(24)30(23)38)32-28(36)20-34(2)15-7-4-8-16-34/h9-12,17-18H,3-8,13-16,19-20H2,1-2H3/p+2/fC30H38N4O4/h31-32H/q+2
InChI_3D	1S/C30H36N4O4/c1-33(13-5-3-6-14-33)19-27(35)31-21-9-11-23-25(17-21)29(37)24-12-10-22(18-26(24)30(23)38)32-28(36)20-34(2)15-7-4-8-16-34/h9-12,17-18H,3-8,13-16,19-20H2,1-2H3/p+2
AuxInfo	1/5/N:27,28,17,18,19,20,21,22,3,4,1,2,23,24,25,26,5,6,29,30,11,12,7,8,9,10,15,16,14,13,31,32,33,34,37,38,36,35/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)/F:m/E:m/CRV:33+1,34+1,35-1,36-1/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s7s10;s8s9;;;;;s17;s17;s18;s18;s19;s20;s21;s22;;;s15;s16;s11s15;s12s16;s23s24s27s29;s25s26s28s30;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;s32;/rC:2.3797,7.5366,0;6.3311,6.8183,0;1.7352,6.7648,0;6.9831,7.5863,0;3.0612,5.6444,0;5.6473,8.715,0;3.3683,7.3529,0;5.3443,6.9954,0;3.7103,6.4073,0;5.0025,7.9438,0;2.0759,5.8187,0;6.6411,8.5346,0;4.0108,8.1229,0;4.6947,6.2316,0;1.7718,4.1135,0;6.9488,10.2391,0;;8.729,14.349,0;-.8675,.4975,0;.8675,.4975,0;9.5955,13.8497,0;7.8605,13.8533,0;-.8675,1.5027,0;.8675,1.5027,0;9.5934,12.8445,0;7.8584,12.8481,0;-1.1275,3.3488,0;9.8497,10.9979,0;1.1275,3.3488,0;7.5946,11.0026,0;1.4316,5.0539,0;7.287,9.298,0;0,2.0104,0;8.7249,12.3386,0;3.6695,9.0628,0;5.0327,5.2904,0;2.7563,3.938,0;5.9647,10.4167,0;2.2103,8.0071,0;6.5001,6.3477,0;1.2428,6.8519,0;7.4751,7.4973,0;3.2304,5.1739,0;5.4771,9.1852,0;.321,-.3833,0;-.321,-.3833,0;8.4088,14.733,0;9.0509,14.7317,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;9.7666,14.3195,0;10.0878,13.7623,0;7.3679,13.7679,0;7.6914,14.3238,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;10.0859,12.9313,0;9.7653,12.375,0;7.6846,12.3793,0;7.3664,12.9369,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;10.2327,11.3193,0;9.4666,10.6766,0;10.171,10.6149,0;1.5099,3.0266,0;.7451,3.6709,0;7.2129,11.3255,0;7.9764,10.6796,0;.9394,5.1417,0;7.779,9.2092,0;
Duplicates	CHEMBL109046_m2;CHEMBL1179990
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109046_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109046_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109046_m2.sdf