CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189583_m2_p7 (2531678)

Formula C₃₀H₄₄N₄O₄

MW 524.7

InChIKey HQLSRSDOFMUQJO-HUMAXGCJNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 82

Number_Heavy_Atoms 38

Number_Rings 2

Number_Bonds 83

Rotat_Bonds 21

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.93

logP 2.6266

PSA 131.94

MR 155.078

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 185.64423

PM7_Total_Energy_ev -6190.66595

PM7_Electronic_Energy_ev -62213.20918

PM7_Dipole_Debye 21.93656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.372

PM7_LUMO_Energy_ev -4.004

PM7_COSMO_Area_square_ang 574.54

PM7_COSMO_Volue_cubic_ang 694.63

PM7_Electron_Affinity_ev 4.004

PM7_Ionization_Energy_ev 12.372

PM7_Energy_Gap_ev 8.368

PM7_Global_Hardness_ev 4.184

PM7_Global_Softness_ev 0.2390057361376673

PM7_Chemical_Potential_ev -8.188

PM7_Electronigativity_ev 8.188

PM7_Back_Donation_Energy_ev -1.046

PM7_Electrophilicity_ev 8.01187189292543

OPENEYE_Name 4-[[2-[2-allyl-4-[5-allyl-2-[2-(4-azaniumylbutylamino)-2-oxo-ethoxy]phenyl]phenoxy]acetyl]amino]butylammonium

SMILES c1cc(c(cc1c2cc(ccc2OCC(=O)NCCCC[NH3+])CC=C)CC=C)OCC(=O)NCCCC[NH3+]

Canonical_SMILES [NH3+]CCCCNC(=O)COc1ccc(cc1CC=C)c1cc(CC=C)ccc1OCC(=O)NCCCC[NH3+]

InChI 1/C30H42N4O4/c1-3-9-23-11-13-28(38-22-30(36)34-18-8-6-16-32)26(19-23)24-12-14-27(25(20-24)10-4-2)37-21-29(35)33-17-7-5-15-31/h3-4,11-14,19-20H,1-2,5-10,15-18,21-22,31-32H2,(H,33,35)(H,34,36)/p+2/fC30H44N4O4/h31-34H/q+2

InChI_3D 1S/C30H42N4O4/c1-3-9-23-11-13-28(38-22-30(36)34-18-8-6-16-32)26(19-23)24-12-14-27(25(20-24)10-4-2)37-21-29(35)33-17-7-5-15-31/h3-4,11-14,19-20H,1-2,5-10,15-18,21-22,31-32H2,(H,33,35)(H,34,36)/p+2

AuxInfo 1/1/N:13,14,15,16,24,23,26,25,19,20,2,1,4,3,28,27,30,29,6,5,22,21,9,7,10,8,12,11,18,17,32,31,34,33,36,35,38,37/F:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s6s7;s2d6;s5;s4d8;s3d10;;;d13;d14;;;s9s15;s10s16;s17;s18;;;s23;s24;s23;s24;s25;s26;s27;s28;s17s29;s18s30;d17;d18;s11s21;s12s22;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s31;s32;/rC:-.8675,.4975,0;-.0089,-3.0051,0;-.8675,1.5027,0;.8631,-2.5051,0;.8675,.4975,0;-.872,-1.5,0;;0,-1,0;-.8721,-2.5001,0;.8675,1.5027,0;.872,-1.5,0;0,2.0104,0;-3.4716,-2.9924,0;3.467,1.995,0;-2.6071,-3.4949,0;2.6025,2.4976,0;3.1066,-.6406,0;-1.7321,4.0104,0;-1.7396,-2.9975,0;1.735,2.0001,0;2.604,-1.5051,0;-.866,3.5104,0;5.5989,-3.246,0;-4.3301,6.5104,0;5.1014,-2.3785,0;-3.4641,6.0104,0;6.0963,-4.1135,0;-5.1962,7.0104,0;4.604,-1.511,0;-2.5981,5.5104,0;6.5938,-4.981,0;-6.0622,7.5104,0;4.1066,-.6435,0;-1.7321,5.0104,0;2.6091,.2269,0;-2.5981,3.5104,0;1.7395,-1.0026,0;0,3.0104,0;-1.3001,.2469,0;-.0111,-3.5051,0;-1.3012,1.7514,0;1.2946,-2.7577,0;1.3001,.2469,0;-1.3046,-1.2494,0;-3.9053,-3.2411,0;-3.4701,-2.4924,0;3.9008,2.2438,0;3.4656,1.495,0;-2.6085,-3.9949,0;2.604,2.9976,0;-1.4908,-3.4313,0;-1.9883,-2.5638,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3527,-1.9374,0;3.0363,-1.7564,0;-.616,3.9434,0;-1.116,3.0774,0;6.0326,-2.9973,0;5.1651,-3.4947,0;-4.0801,6.9434,0;-4.5801,6.0774,0;4.6677,-2.6272,0;5.5352,-2.1298,0;-3.7141,5.5774,0;-3.2141,6.4434,0;6.5301,-3.8648,0;5.6626,-4.3622,0;-4.9462,7.4434,0;-5.4462,6.5774,0;4.1702,-1.7597,0;5.0377,-1.2623,0;-2.8481,5.0774,0;-2.3481,5.9434,0;7.0275,-4.7323,0;6.16,-5.2297,0;-5.8122,7.9434,0;-6.3122,7.0774,0;4.3578,-.2112,0;-1.299,5.2604,0;6.8425,-5.4148,0;-6.4952,7.7604,0;

Duplicates CHEMBL5189583_m2_p7;CHEMBL5221985_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189583_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189583_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189583_m2_p7.sdf

Formula	C₃₀H₄₄N₄O₄
MW	524.7
InChIKey	HQLSRSDOFMUQJO-HUMAXGCJNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	82
Number_Heavy_Atoms	38
Number_Rings	2
Number_Bonds	83
Rotat_Bonds	21
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.93
logP	2.6266
PSA	131.94
MR	155.078
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	185.64423
PM7_Total_Energy_ev	-6190.66595
PM7_Electronic_Energy_ev	-62213.20918
PM7_Dipole_Debye	21.93656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.372
PM7_LUMO_Energy_ev	-4.004
PM7_COSMO_Area_square_ang	574.54
PM7_COSMO_Volue_cubic_ang	694.63
PM7_Electron_Affinity_ev	4.004
PM7_Ionization_Energy_ev	12.372
PM7_Energy_Gap_ev	8.368
PM7_Global_Hardness_ev	4.184
PM7_Global_Softness_ev	0.2390057361376673
PM7_Chemical_Potential_ev	-8.188
PM7_Electronigativity_ev	8.188
PM7_Back_Donation_Energy_ev	-1.046
PM7_Electrophilicity_ev	8.01187189292543
OPENEYE_Name	4-[[2-[2-allyl-4-[5-allyl-2-[2-(4-azaniumylbutylamino)-2-oxo-ethoxy]phenyl]phenoxy]acetyl]amino]butylammonium
SMILES	c1cc(c(cc1c2cc(ccc2OCC(=O)NCCCC[NH3+])CC=C)CC=C)OCC(=O)NCCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCNC(=O)COc1ccc(cc1CC=C)c1cc(CC=C)ccc1OCC(=O)NCCCC[NH3+]
InChI	1/C30H42N4O4/c1-3-9-23-11-13-28(38-22-30(36)34-18-8-6-16-32)26(19-23)24-12-14-27(25(20-24)10-4-2)37-21-29(35)33-17-7-5-15-31/h3-4,11-14,19-20H,1-2,5-10,15-18,21-22,31-32H2,(H,33,35)(H,34,36)/p+2/fC30H44N4O4/h31-34H/q+2
InChI_3D	1S/C30H42N4O4/c1-3-9-23-11-13-28(38-22-30(36)34-18-8-6-16-32)26(19-23)24-12-14-27(25(20-24)10-4-2)37-21-29(35)33-17-7-5-15-31/h3-4,11-14,19-20H,1-2,5-10,15-18,21-22,31-32H2,(H,33,35)(H,34,36)/p+2
AuxInfo	1/1/N:13,14,15,16,24,23,26,25,19,20,2,1,4,3,28,27,30,29,6,5,22,21,9,7,10,8,12,11,18,17,32,31,34,33,36,35,38,37/F:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s6s7;s2d6;s5;s4d8;s3d10;;;d13;d14;;;s9s15;s10s16;s17;s18;;;s23;s24;s23;s24;s25;s26;s27;s28;s17s29;s18s30;d17;d18;s11s21;s12s22;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s31;s32;/rC:-.8675,.4975,0;-.0089,-3.0051,0;-.8675,1.5027,0;.8631,-2.5051,0;.8675,.4975,0;-.872,-1.5,0;;0,-1,0;-.8721,-2.5001,0;.8675,1.5027,0;.872,-1.5,0;0,2.0104,0;-3.4716,-2.9924,0;3.467,1.995,0;-2.6071,-3.4949,0;2.6025,2.4976,0;3.1066,-.6406,0;-1.7321,4.0104,0;-1.7396,-2.9975,0;1.735,2.0001,0;2.604,-1.5051,0;-.866,3.5104,0;5.5989,-3.246,0;-4.3301,6.5104,0;5.1014,-2.3785,0;-3.4641,6.0104,0;6.0963,-4.1135,0;-5.1962,7.0104,0;4.604,-1.511,0;-2.5981,5.5104,0;6.5938,-4.981,0;-6.0622,7.5104,0;4.1066,-.6435,0;-1.7321,5.0104,0;2.6091,.2269,0;-2.5981,3.5104,0;1.7395,-1.0026,0;0,3.0104,0;-1.3001,.2469,0;-.0111,-3.5051,0;-1.3012,1.7514,0;1.2946,-2.7577,0;1.3001,.2469,0;-1.3046,-1.2494,0;-3.9053,-3.2411,0;-3.4701,-2.4924,0;3.9008,2.2438,0;3.4656,1.495,0;-2.6085,-3.9949,0;2.604,2.9976,0;-1.4908,-3.4313,0;-1.9883,-2.5638,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3527,-1.9374,0;3.0363,-1.7564,0;-.616,3.9434,0;-1.116,3.0774,0;6.0326,-2.9973,0;5.1651,-3.4947,0;-4.0801,6.9434,0;-4.5801,6.0774,0;4.6677,-2.6272,0;5.5352,-2.1298,0;-3.7141,5.5774,0;-3.2141,6.4434,0;6.5301,-3.8648,0;5.6626,-4.3622,0;-4.9462,7.4434,0;-5.4462,6.5774,0;4.1702,-1.7597,0;5.0377,-1.2623,0;-2.8481,5.0774,0;-2.3481,5.9434,0;7.0275,-4.7323,0;6.16,-5.2297,0;-5.8122,7.9434,0;-6.3122,7.0774,0;4.3578,-.2112,0;-1.299,5.2604,0;6.8425,-5.4148,0;-6.4952,7.7604,0;
Duplicates	CHEMBL5189583_m2_p7;CHEMBL5221985_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189583_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189583_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189583_m2_p7.sdf