CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195220_p7 (2537908)

Formula C₃₁H₄₄N₃O₁₁

MW 634.7

InChIKey VFNCYQXACGFLAU-YCVCHDHRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 89

Number_Heavy_Atoms 45

Number_Rings 3

Number_Bonds 91

Rotat_Bonds 26

Unbranched_Chain 10

Chiral_Centers 5

ONatoms 14

HB_Donor 10

HB_Acceptor 9

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -0.43

logP -0.624

PSA 234.88

MR 164.174

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -313.88838

PM7_Total_Energy_ev -8202.8709

PM7_Electronic_Energy_ev -89986.70008

PM7_Dipole_Debye 16.96841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.156

PM7_LUMO_Energy_ev -2.913

PM7_COSMO_Area_square_ang 565.08

PM7_COSMO_Volue_cubic_ang 737.83

PM7_Electron_Affinity_ev 2.913

PM7_Ionization_Energy_ev 11.156

PM7_Energy_Gap_ev 8.243

PM7_Global_Hardness_ev 4.1215

PM7_Global_Softness_ev 0.24263011039670024

PM7_Chemical_Potential_ev -7.0345

PM7_Electronigativity_ev 7.0345

PM7_Back_Donation_Energy_ev -1.030375

PM7_Electrophilicity_ev 6.003177271624408

OPENEYE_Name 4-[3-(3,4-dihydroxyphenyl)propanoylamino]butyl-[3-[[(~{E})-3-[4-hydroxy-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]prop-2-enoyl]amino]propyl]ammonium

SMILES c1cc(c(cc1C=CC(=O)NCCC[NH2+]CCCCNC(=O)CCc2ccc(c(c2)O)O)OC3C(C(C(C(O3)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(/C=C/C(=O)NCCC[NH2+]CCCCNC(=O)CCc3ccc(c(c3)O)O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C31H43N3O11/c35-18-25-28(41)29(42)30(43)31(45-25)44-24-17-20(5-9-22(24)37)7-11-27(40)34-15-3-13-32-12-1-2-14-33-26(39)10-6-19-4-8-21(36)23(38)16-19/h4-5,7-9,11,16-17,25,28-32,35-38,41-43H,1-3,6,10,12-15,18H2,(H,33,39)(H,34,40)/p+1/fC31H44N3O11/h32-34H/q+1

InChI_3D 1S/C31H43N3O11/c35-18-25-28(41)29(42)30(43)31(45-25)44-24-17-20(5-9-22(24)37)7-11-27(40)34-15-3-13-32-12-1-2-14-33-26(39)10-6-19-4-8-21(36)23(38)16-19/h4-5,7-9,11,16-17,25,28-32,35-38,41-43H,1-3,6,10,12-15,18H2,(H,33,39)(H,34,40)/p+1/b11-7+/t25-,28-,29+,30-,31-/m1/s1

AuxInfo 1/1/N:26,25,27,2,1,22,13,4,3,23,14,29,31,28,30,6,5,24,8,7,10,9,12,11,20,16,15,18,17,19,21,34,33,32,44,39,38,40,36,35,42,41,43,45,37/F:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;w13;s14;;;s17;s17;s18;s19;s8;s16s22;s20;;s25;;s25;s26;s27;s27;s15s30;s16s28;s29s31;d15;d16;s20s21;s9;s10;s12;s17;s18;s19;s24;s11s21;s1;s2;s3;s4;s5;s6;s13;s14;s17;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s38;s39;s40;s41;s42;s43;s44;s34;/rC:4.1799,2.9521,0;11.4332,-12.4901,0;3.5424,3.7226,0;12.0708,-13.2605,0;2.8463,1.8421,0;12.7668,-11.38,0;3.8369,2.0128,0;11.7762,-11.5507,0;2.5517,3.5519,0;13.0614,-13.0899,0;2.1987,2.6108,0;13.4144,-12.1488,0;4.4778,1.2451,0;4.1334,.3063,0;4.7743,-.4614,0;9.8536,-9.2478,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;11.1353,-10.7831,0;10.4945,-10.0154,0;-1.4725,3.1448,0;8.9162,-6.7737,0;8.2753,-6.006,0;5.7117,-2.9355,0;9.557,-7.5413,0;7.6344,-5.2384,0;5.0709,-2.1678,0;6.3526,-3.7031,0;4.43,-1.4002,0;10.1979,-8.3089,0;6.9935,-4.4708,0;5.7596,-.2902,0;8.8683,-9.419,0;0,2.0104,0;1.9143,4.3224,0;13.6989,-13.8603,0;14.3999,-11.979,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.6727,3.037,0;10.9405,-12.575,0;3.7159,4.1915,0;11.8972,-13.7294,0;2.6748,1.3724,0;12.9383,-10.9104,0;4.9704,1.3307,0;3.6408,.2207,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;11.5192,-10.4626,0;10.7515,-11.1035,0;10.1106,-10.3359,0;10.8783,-9.695,0;-1.9417,2.9719,0;-1.0033,3.3177,0;8.5323,-7.0941,0;9.3,-6.4532,0;8.6591,-5.6856,0;7.8915,-6.3265,0;5.3279,-3.2559,0;6.0956,-2.615,0;9.1732,-7.8618,0;9.9409,-7.2209,0;8.0182,-4.918,0;7.2506,-5.5588,0;5.4547,-1.8474,0;4.687,-2.4883,0;5.9688,-4.0236,0;6.7364,-3.3827,0;3.9374,-1.4858,0;10.6905,-8.2233,0;7.3773,-4.1503,0;2.0885,4.791,0;13.5246,-14.329,0;14.7198,-12.3633,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;6.6097,-4.7912,0;

Duplicates CHEMBL5195220_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195220_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195220_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195220_p7.sdf

Formula	C₃₁H₄₄N₃O₁₁
MW	634.7
InChIKey	VFNCYQXACGFLAU-YCVCHDHRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	89
Number_Heavy_Atoms	45
Number_Rings	3
Number_Bonds	91
Rotat_Bonds	26
Unbranched_Chain	10
Chiral_Centers	5
ONatoms	14
HB_Donor	10
HB_Acceptor	9
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-0.43
logP	-0.624
PSA	234.88
MR	164.174
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-313.88838
PM7_Total_Energy_ev	-8202.8709
PM7_Electronic_Energy_ev	-89986.70008
PM7_Dipole_Debye	16.96841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.156
PM7_LUMO_Energy_ev	-2.913
PM7_COSMO_Area_square_ang	565.08
PM7_COSMO_Volue_cubic_ang	737.83
PM7_Electron_Affinity_ev	2.913
PM7_Ionization_Energy_ev	11.156
PM7_Energy_Gap_ev	8.243
PM7_Global_Hardness_ev	4.1215
PM7_Global_Softness_ev	0.24263011039670024
PM7_Chemical_Potential_ev	-7.0345
PM7_Electronigativity_ev	7.0345
PM7_Back_Donation_Energy_ev	-1.030375
PM7_Electrophilicity_ev	6.003177271624408
OPENEYE_Name	4-[3-(3,4-dihydroxyphenyl)propanoylamino]butyl-[3-[[(~{E})-3-[4-hydroxy-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]prop-2-enoyl]amino]propyl]ammonium
SMILES	c1cc(c(cc1C=CC(=O)NCCC[NH2+]CCCCNC(=O)CCc2ccc(c(c2)O)O)OC3C(C(C(C(O3)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(/C=C/C(=O)NCCC[NH2+]CCCCNC(=O)CCc3ccc(c(c3)O)O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C31H43N3O11/c35-18-25-28(41)29(42)30(43)31(45-25)44-24-17-20(5-9-22(24)37)7-11-27(40)34-15-3-13-32-12-1-2-14-33-26(39)10-6-19-4-8-21(36)23(38)16-19/h4-5,7-9,11,16-17,25,28-32,35-38,41-43H,1-3,6,10,12-15,18H2,(H,33,39)(H,34,40)/p+1/fC31H44N3O11/h32-34H/q+1
InChI_3D	1S/C31H43N3O11/c35-18-25-28(41)29(42)30(43)31(45-25)44-24-17-20(5-9-22(24)37)7-11-27(40)34-15-3-13-32-12-1-2-14-33-26(39)10-6-19-4-8-21(36)23(38)16-19/h4-5,7-9,11,16-17,25,28-32,35-38,41-43H,1-3,6,10,12-15,18H2,(H,33,39)(H,34,40)/p+1/b11-7+/t25-,28-,29+,30-,31-/m1/s1
AuxInfo	1/1/N:26,25,27,2,1,22,13,4,3,23,14,29,31,28,30,6,5,24,8,7,10,9,12,11,20,16,15,18,17,19,21,34,33,32,44,39,38,40,36,35,42,41,43,45,37/F:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;w13;s14;;;s17;s17;s18;s19;s8;s16s22;s20;;s25;;s25;s26;s27;s27;s15s30;s16s28;s29s31;d15;d16;s20s21;s9;s10;s12;s17;s18;s19;s24;s11s21;s1;s2;s3;s4;s5;s6;s13;s14;s17;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s38;s39;s40;s41;s42;s43;s44;s34;/rC:4.1799,2.9521,0;11.4332,-12.4901,0;3.5424,3.7226,0;12.0708,-13.2605,0;2.8463,1.8421,0;12.7668,-11.38,0;3.8369,2.0128,0;11.7762,-11.5507,0;2.5517,3.5519,0;13.0614,-13.0899,0;2.1987,2.6108,0;13.4144,-12.1488,0;4.4778,1.2451,0;4.1334,.3063,0;4.7743,-.4614,0;9.8536,-9.2478,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;11.1353,-10.7831,0;10.4945,-10.0154,0;-1.4725,3.1448,0;8.9162,-6.7737,0;8.2753,-6.006,0;5.7117,-2.9355,0;9.557,-7.5413,0;7.6344,-5.2384,0;5.0709,-2.1678,0;6.3526,-3.7031,0;4.43,-1.4002,0;10.1979,-8.3089,0;6.9935,-4.4708,0;5.7596,-.2902,0;8.8683,-9.419,0;0,2.0104,0;1.9143,4.3224,0;13.6989,-13.8603,0;14.3999,-11.979,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.6727,3.037,0;10.9405,-12.575,0;3.7159,4.1915,0;11.8972,-13.7294,0;2.6748,1.3724,0;12.9383,-10.9104,0;4.9704,1.3307,0;3.6408,.2207,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;11.5192,-10.4626,0;10.7515,-11.1035,0;10.1106,-10.3359,0;10.8783,-9.695,0;-1.9417,2.9719,0;-1.0033,3.3177,0;8.5323,-7.0941,0;9.3,-6.4532,0;8.6591,-5.6856,0;7.8915,-6.3265,0;5.3279,-3.2559,0;6.0956,-2.615,0;9.1732,-7.8618,0;9.9409,-7.2209,0;8.0182,-4.918,0;7.2506,-5.5588,0;5.4547,-1.8474,0;4.687,-2.4883,0;5.9688,-4.0236,0;6.7364,-3.3827,0;3.9374,-1.4858,0;10.6905,-8.2233,0;7.3773,-4.1503,0;2.0885,4.791,0;13.5246,-14.329,0;14.7198,-12.3633,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;6.6097,-4.7912,0;
Duplicates	CHEMBL5195220_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195220_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195220_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195220_p7.sdf