CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107707_m2 (8244)

Formula C₃₂H₄₂N₄O₄

MW 546.71

InChIKey CVDUWJDZQAKGIF-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 3.48

logP 4.4438

PSA 92.34

MR 167.18

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 186.39692

PM7_Total_Energy_ev -6410.61549

PM7_Electronic_Energy_ev -60186.69166

PM7_Dipole_Debye 0.30214

PM7_Point_Group C2

PM7_HOMO_Energy_ev -12.881

PM7_LUMO_Energy_ev -4.881

PM7_COSMO_Area_square_ang 572.91

PM7_COSMO_Volue_cubic_ang 666.04

PM7_Electron_Affinity_ev 4.881

PM7_Ionization_Energy_ev 12.881

PM7_Energy_Gap_ev 8

PM7_Global_Hardness_ev 4

PM7_Global_Softness_ev 0.25

PM7_Chemical_Potential_ev -8.881

PM7_Electronigativity_ev 8.881

PM7_Back_Donation_Energy_ev -1

PM7_Electrophilicity_ev 9.859020125

OPENEYE_Name 3-(1-methylpiperidin-1-ium-1-yl)-~{N}-[6-[3-(1-methylpiperidin-1-ium-1-yl)propanoylamino]-9,10-dioxo-2-anthryl]propanamide

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

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

InChI 1/C32H40N4O4/c1-35(15-5-3-6-16-35)19-13-29(37)33-23-9-11-25-27(21-23)31(39)26-12-10-24(22-28(26)32(25)40)34-30(38)14-20-36(2)17-7-4-8-18-36/h9-12,21-22H,3-8,13-20H2,1-2H3/p+2/fC32H42N4O4/h33-34H/q+2

InChI_3D 1S/C32H40N4O4/c1-35(15-5-3-6-16-35)19-13-29(37)33-23-9-11-25-27(21-23)31(39)26-12-10-24(22-28(26)32(25)40)34-30(38)14-20-36(2)17-7-4-8-18-36/h9-12,21-22H,3-8,13-20H2,1-2H3/p+2

AuxInfo 1/5/N:27,28,17,18,19,20,21,22,3,4,1,2,29,30,23,24,25,26,31,32,5,6,11,12,7,8,9,10,15,16,14,13,33,34,35,36,39,40,38,37/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;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s7s10;s8s9;;;;;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:3.024,8.3014,0;6.9754,7.5831,0;2.3795,7.5296,0;7.6274,8.351,0;3.7055,6.4092,0;6.2916,9.4798,0;4.0126,8.1177,0;5.9886,7.7602,0;4.3546,7.1721,0;5.6468,8.7086,0;2.7202,6.5835,0;7.2854,9.2994,0;4.6551,8.8877,0;5.339,6.9963,0;2.4161,4.8783,0;7.5931,11.0039,0;;10.0192,15.8772,0;-.8675,.4975,0;.8675,.4975,0;10.8857,15.3779,0;9.1507,15.3815,0;-.8675,1.5027,0;.8675,1.5027,0;10.8836,14.3727,0;9.1486,14.3763,0;-1.1275,3.3488,0;11.1398,12.5261,0;1.7718,4.1135,0;8.2389,11.7673,0;1.1275,3.3488,0;8.8848,12.5308,0;2.0759,5.8187,0;7.9313,10.0628,0;0,2.0104,0;10.0151,13.8668,0;4.3138,9.8276,0;5.677,6.0552,0;3.4006,4.7027,0;6.609,11.1815,0;2.8546,8.7718,0;7.1444,7.1125,0;1.8871,7.6166,0;8.1194,8.2621,0;3.8747,5.9387,0;6.1214,9.9499,0;.321,-.3833,0;-.321,-.3833,0;9.699,16.2612,0;10.341,16.2599,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;11.0567,15.8478,0;11.378,15.2906,0;8.658,15.2962,0;8.9815,15.852,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;11.376,14.4595,0;11.0555,13.9032,0;8.9748,13.9075,0;8.6566,14.4651,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;11.5229,12.8475,0;10.7568,12.2048,0;11.4612,12.1431,0;2.1542,3.7914,0;1.3894,4.4357,0;7.8572,12.0903,0;8.6206,11.4444,0;1.5099,3.0266,0;.7451,3.6709,0;8.5031,12.8537,0;9.2665,12.2079,0;1.5837,5.9065,0;8.4233,9.974,0;

Duplicates CHEMBL107707_m2;CHEMBL1179972

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107707_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107707_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107707_m2.sdf

Formula	C₃₂H₄₂N₄O₄
MW	546.71
InChIKey	CVDUWJDZQAKGIF-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	3.48
logP	4.4438
PSA	92.34
MR	167.18
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	186.39692
PM7_Total_Energy_ev	-6410.61549
PM7_Electronic_Energy_ev	-60186.69166
PM7_Dipole_Debye	0.30214
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-12.881
PM7_LUMO_Energy_ev	-4.881
PM7_COSMO_Area_square_ang	572.91
PM7_COSMO_Volue_cubic_ang	666.04
PM7_Electron_Affinity_ev	4.881
PM7_Ionization_Energy_ev	12.881
PM7_Energy_Gap_ev	8
PM7_Global_Hardness_ev	4
PM7_Global_Softness_ev	0.25
PM7_Chemical_Potential_ev	-8.881
PM7_Electronigativity_ev	8.881
PM7_Back_Donation_Energy_ev	-1
PM7_Electrophilicity_ev	9.859020125
OPENEYE_Name	3-(1-methylpiperidin-1-ium-1-yl)-~{N}-[6-[3-(1-methylpiperidin-1-ium-1-yl)propanoylamino]-9,10-dioxo-2-anthryl]propanamide
SMILES	c1cc(cc2c1C(=O)c3cc(ccc3C2=O)NC(=O)CC[N+]4(CCCCC4)C)NC(=O)CC[N+]5(CCCCC5)C
Canonical_SMILES	O=C(Nc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)NC(=O)CC[N+]1(C)CCCCC1)CC[N+]1(C)CCCCC1
InChI	1/C32H40N4O4/c1-35(15-5-3-6-16-35)19-13-29(37)33-23-9-11-25-27(21-23)31(39)26-12-10-24(22-28(26)32(25)40)34-30(38)14-20-36(2)17-7-4-8-18-36/h9-12,21-22H,3-8,13-20H2,1-2H3/p+2/fC32H42N4O4/h33-34H/q+2
InChI_3D	1S/C32H40N4O4/c1-35(15-5-3-6-16-35)19-13-29(37)33-23-9-11-25-27(21-23)31(39)26-12-10-24(22-28(26)32(25)40)34-30(38)14-20-36(2)17-7-4-8-18-36/h9-12,21-22H,3-8,13-20H2,1-2H3/p+2
AuxInfo	1/5/N:27,28,17,18,19,20,21,22,3,4,1,2,29,30,23,24,25,26,31,32,5,6,11,12,7,8,9,10,15,16,14,13,33,34,35,36,39,40,38,37/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;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s7s10;s8s9;;;;;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:3.024,8.3014,0;6.9754,7.5831,0;2.3795,7.5296,0;7.6274,8.351,0;3.7055,6.4092,0;6.2916,9.4798,0;4.0126,8.1177,0;5.9886,7.7602,0;4.3546,7.1721,0;5.6468,8.7086,0;2.7202,6.5835,0;7.2854,9.2994,0;4.6551,8.8877,0;5.339,6.9963,0;2.4161,4.8783,0;7.5931,11.0039,0;;10.0192,15.8772,0;-.8675,.4975,0;.8675,.4975,0;10.8857,15.3779,0;9.1507,15.3815,0;-.8675,1.5027,0;.8675,1.5027,0;10.8836,14.3727,0;9.1486,14.3763,0;-1.1275,3.3488,0;11.1398,12.5261,0;1.7718,4.1135,0;8.2389,11.7673,0;1.1275,3.3488,0;8.8848,12.5308,0;2.0759,5.8187,0;7.9313,10.0628,0;0,2.0104,0;10.0151,13.8668,0;4.3138,9.8276,0;5.677,6.0552,0;3.4006,4.7027,0;6.609,11.1815,0;2.8546,8.7718,0;7.1444,7.1125,0;1.8871,7.6166,0;8.1194,8.2621,0;3.8747,5.9387,0;6.1214,9.9499,0;.321,-.3833,0;-.321,-.3833,0;9.699,16.2612,0;10.341,16.2599,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;11.0567,15.8478,0;11.378,15.2906,0;8.658,15.2962,0;8.9815,15.852,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;11.376,14.4595,0;11.0555,13.9032,0;8.9748,13.9075,0;8.6566,14.4651,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;11.5229,12.8475,0;10.7568,12.2048,0;11.4612,12.1431,0;2.1542,3.7914,0;1.3894,4.4357,0;7.8572,12.0903,0;8.6206,11.4444,0;1.5099,3.0266,0;.7451,3.6709,0;8.5031,12.8537,0;9.2665,12.2079,0;1.5837,5.9065,0;8.4233,9.974,0;
Duplicates	CHEMBL107707_m2;CHEMBL1179972
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107707_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107707_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107707_m2.sdf