CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190232_p7 (2532415)

Formula C₃₀H₃₆N₅O₆

MW 562.64

InChIKey YQOFYKQRPLIWTL-PCRMBAMWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 79

Rotat_Bonds 17

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 11

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.89

logP 2.0937

PSA 182.61

MR 152.66

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.19219

PM7_Total_Energy_ev -6867.40869

PM7_Electronic_Energy_ev -75101.63653

PM7_Dipole_Debye 9.8559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.657

PM7_LUMO_Energy_ev -2.92

PM7_COSMO_Area_square_ang 489.74

PM7_COSMO_Volue_cubic_ang 703.61

PM7_Electron_Affinity_ev 2.92

PM7_Ionization_Energy_ev 11.657

PM7_Energy_Gap_ev 8.737

PM7_Global_Hardness_ev 4.3685

PM7_Global_Softness_ev 0.22891152569531875

PM7_Chemical_Potential_ev -7.2885

PM7_Electronigativity_ev 7.2885

PM7_Back_Donation_Energy_ev -1.092125

PM7_Electrophilicity_ev 6.080145616344283

OPENEYE_Name [(1~{S})-2-[[(1~{R})-2-[[(1~{S})-1-benzyl-2-[[(1~{R})-2-carbamoyl-1-(2-furyl)allyl]amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-methyl-amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)NC(c2ccco2)C(=C)C(=O)N)NC(=O)C(C)N(C(=O)C(Cc3ccc(cc3)O)[NH3+])C

Canonical_SMILES Oc1ccc(cc1)C[C@@H](C(=O)N([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=C)C(=O)N)c1ccco1)Cc1ccccc1)C)C)[NH3+]

InChI 1/C30H35N5O6/c1-18(27(32)37)26(25-10-7-15-41-25)34-29(39)24(17-20-8-5-4-6-9-20)33-28(38)19(2)35(3)30(40)23(31)16-21-11-13-22(36)14-12-21/h4-15,19,23-24,26,36H,1,16-17,31H2,2-3H3,(H2,32,37)(H,33,38)(H,34,39)/p+1/fC30H36N5O6/h31,33-34H,32H2/q+1

InChI_3D 1S/C30H35N5O6/c1-18(27(32)37)26(25-10-7-15-41-25)34-29(39)24(17-20-8-5-4-6-9-20)33-28(38)19(2)35(3)30(40)23(31)16-21-11-13-22(36)14-12-21/h4-15,19,23-24,26,36H,1,16-17,31H2,2-3H3,(H2,32,37)(H,33,38)(H,34,39)/p+1/t19-,23+,24+,26-/m1/s1

AuxInfo 1/1/N:17,23,24,1,2,3,4,5,6,11,7,8,9,10,12,26,25,18,29,13,14,15,30,28,16,27,19,21,20,22,32,31,34,33,35,41,36,38,37,39,40/E:(5,6)(8,9)(11,12)(13,14)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d7;s8;s4;d4;d5s6;s7d8;s9d10;d11;;d17;s18;;;;;;s13;s14;s16s18;s20s25;s21s23;s22s26;s19;s30;s20s27;s21s28;s22s24s29;d19;d20;d21;d22;s12s16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s17;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s31;s32;s32;s33;s34;s41;s32;/rC:7.6739,.3812,0;7.4674,-.5973,0;6.9336,1.0535,0;;6.511,-.9066,0;5.9771,.7442,0;4.8418,-6.2743,0;3.6791,-7.562,0;5.5879,-6.9479,0;4.4251,-8.2357,0;1.0015,0,0;-.3065,.9518,0;5.761,-.2374,0;3.8912,-6.5847,0;5.3833,-7.932,0;1.3133,.9518,0;2.6273,2.9532,0;1.9571,2.211,0;.9792,2.4203,0;3.5503,.0987,0;2.6972,-2.1383,0;3.077,-4.5022,0;4.1817,-3.4787,0;1.7914,-3.3414,0;4.8095,-.5451,0;3.149,-5.9146,0;2.2648,1.2595,0;3.858,-.8528,0;3.4394,-2.8085,0;2.4068,-5.2444,0;.6716,3.3717,0;1.7366,-5.9866,0;2.5725,.308,0;2.9065,-1.1605,0;2.7693,-3.5507,0;.3091,1.678,0;4.2205,.8409,0;1.7458,-2.446,0;4.0548,-4.7115,0;.5008,1.5426,0;6.1255,-8.6022,0;8.1496,.535,0;7.839,-.9319,0;7.0389,1.5423,0;-.2944,-.4041,0;6.4078,-1.3958,0;5.607,1.0804,0;4.9458,-5.7852,0;3.2031,-7.7152,0;6.0632,-6.7927,0;4.3191,-8.7243,0;1.2949,-.4049,0;-.7821,1.1061,0;3.1162,2.8485,0;2.4734,3.4289,0;3.8466,-3.8498,0;4.5167,-3.1076,0;4.5528,-3.8137,0;1.6868,-3.8303,0;1.8961,-2.8525,0;1.3025,-3.2368,0;4.9633,-1.0208,0;4.6557,-.0693,0;2.8139,-6.2857,0;3.4841,-5.5435,0;2.7405,1.4133,0;4.0119,-1.3285,0;3.7745,-2.4374,0;2.0357,-4.9093,0;.1826,3.4764,0;1.0067,3.7428,0;2.1077,-6.3217,0;1.3655,-5.6515,0;2.2374,-.0631,0;2.5354,-.8254,0;6.6013,-8.4484,0;1.4015,-6.3577,0;

Duplicates CHEMBL5190232_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190232_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190232_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190232_p7.sdf

Formula	C₃₀H₃₆N₅O₆
MW	562.64
InChIKey	YQOFYKQRPLIWTL-PCRMBAMWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	79
Rotat_Bonds	17
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	11
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.89
logP	2.0937
PSA	182.61
MR	152.66
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.19219
PM7_Total_Energy_ev	-6867.40869
PM7_Electronic_Energy_ev	-75101.63653
PM7_Dipole_Debye	9.8559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.657
PM7_LUMO_Energy_ev	-2.92
PM7_COSMO_Area_square_ang	489.74
PM7_COSMO_Volue_cubic_ang	703.61
PM7_Electron_Affinity_ev	2.92
PM7_Ionization_Energy_ev	11.657
PM7_Energy_Gap_ev	8.737
PM7_Global_Hardness_ev	4.3685
PM7_Global_Softness_ev	0.22891152569531875
PM7_Chemical_Potential_ev	-7.2885
PM7_Electronigativity_ev	7.2885
PM7_Back_Donation_Energy_ev	-1.092125
PM7_Electrophilicity_ev	6.080145616344283
OPENEYE_Name	[(1~{S})-2-[[(1~{R})-2-[[(1~{S})-1-benzyl-2-[[(1~{R})-2-carbamoyl-1-(2-furyl)allyl]amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-methyl-amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)NC(c2ccco2)C(=C)C(=O)N)NC(=O)C(C)N(C(=O)C(Cc3ccc(cc3)O)[NH3+])C
Canonical_SMILES	Oc1ccc(cc1)C[C@@H](C(=O)N([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=C)C(=O)N)c1ccco1)Cc1ccccc1)C)C)[NH3+]
InChI	1/C30H35N5O6/c1-18(27(32)37)26(25-10-7-15-41-25)34-29(39)24(17-20-8-5-4-6-9-20)33-28(38)19(2)35(3)30(40)23(31)16-21-11-13-22(36)14-12-21/h4-15,19,23-24,26,36H,1,16-17,31H2,2-3H3,(H2,32,37)(H,33,38)(H,34,39)/p+1/fC30H36N5O6/h31,33-34H,32H2/q+1
InChI_3D	1S/C30H35N5O6/c1-18(27(32)37)26(25-10-7-15-41-25)34-29(39)24(17-20-8-5-4-6-9-20)33-28(38)19(2)35(3)30(40)23(31)16-21-11-13-22(36)14-12-21/h4-15,19,23-24,26,36H,1,16-17,31H2,2-3H3,(H2,32,37)(H,33,38)(H,34,39)/p+1/t19-,23+,24+,26-/m1/s1
AuxInfo	1/1/N:17,23,24,1,2,3,4,5,6,11,7,8,9,10,12,26,25,18,29,13,14,15,30,28,16,27,19,21,20,22,32,31,34,33,35,41,36,38,37,39,40/E:(5,6)(8,9)(11,12)(13,14)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d7;s8;s4;d4;d5s6;s7d8;s9d10;d11;;d17;s18;;;;;;s13;s14;s16s18;s20s25;s21s23;s22s26;s19;s30;s20s27;s21s28;s22s24s29;d19;d20;d21;d22;s12s16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s17;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s31;s32;s32;s33;s34;s41;s32;/rC:7.6739,.3812,0;7.4674,-.5973,0;6.9336,1.0535,0;;6.511,-.9066,0;5.9771,.7442,0;4.8418,-6.2743,0;3.6791,-7.562,0;5.5879,-6.9479,0;4.4251,-8.2357,0;1.0015,0,0;-.3065,.9518,0;5.761,-.2374,0;3.8912,-6.5847,0;5.3833,-7.932,0;1.3133,.9518,0;2.6273,2.9532,0;1.9571,2.211,0;.9792,2.4203,0;3.5503,.0987,0;2.6972,-2.1383,0;3.077,-4.5022,0;4.1817,-3.4787,0;1.7914,-3.3414,0;4.8095,-.5451,0;3.149,-5.9146,0;2.2648,1.2595,0;3.858,-.8528,0;3.4394,-2.8085,0;2.4068,-5.2444,0;.6716,3.3717,0;1.7366,-5.9866,0;2.5725,.308,0;2.9065,-1.1605,0;2.7693,-3.5507,0;.3091,1.678,0;4.2205,.8409,0;1.7458,-2.446,0;4.0548,-4.7115,0;.5008,1.5426,0;6.1255,-8.6022,0;8.1496,.535,0;7.839,-.9319,0;7.0389,1.5423,0;-.2944,-.4041,0;6.4078,-1.3958,0;5.607,1.0804,0;4.9458,-5.7852,0;3.2031,-7.7152,0;6.0632,-6.7927,0;4.3191,-8.7243,0;1.2949,-.4049,0;-.7821,1.1061,0;3.1162,2.8485,0;2.4734,3.4289,0;3.8466,-3.8498,0;4.5167,-3.1076,0;4.5528,-3.8137,0;1.6868,-3.8303,0;1.8961,-2.8525,0;1.3025,-3.2368,0;4.9633,-1.0208,0;4.6557,-.0693,0;2.8139,-6.2857,0;3.4841,-5.5435,0;2.7405,1.4133,0;4.0119,-1.3285,0;3.7745,-2.4374,0;2.0357,-4.9093,0;.1826,3.4764,0;1.0067,3.7428,0;2.1077,-6.3217,0;1.3655,-5.6515,0;2.2374,-.0631,0;2.5354,-.8254,0;6.6013,-8.4484,0;1.4015,-6.3577,0;
Duplicates	CHEMBL5190232_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190232_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190232_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190232_p7.sdf