CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195220_p0 (2537907)

Formula C₃₁H₄₃N₃O₁₁

MW 633.69

InChIKey VFNCYQXACGFLAU-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 45

Number_Rings 3

Number_Bonds 90

Rotat_Bonds 26

Unbranched_Chain 10

Chiral_Centers 5

ONatoms 14

HB_Donor 10

HB_Acceptor 9

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -0.43

logP 0.7931

PSA 230.3

MR 162.916

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -438.25455

PM7_Total_Energy_ev -8195.09125

PM7_Electronic_Energy_ev -90427.7308

PM7_Dipole_Debye 0.70641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.747

PM7_LUMO_Energy_ev -0.86

PM7_COSMO_Area_square_ang 552.82

PM7_COSMO_Volue_cubic_ang 775.97

PM7_Electron_Affinity_ev 0.86

PM7_Ionization_Energy_ev 8.747

PM7_Energy_Gap_ev 7.887

PM7_Global_Hardness_ev 3.9435

PM7_Global_Softness_ev 0.2535818435400025

PM7_Chemical_Potential_ev -4.8035

PM7_Electronigativity_ev 4.8035

PM7_Back_Donation_Energy_ev -0.985875

PM7_Electrophilicity_ev 2.925524565741093

OPENEYE_Name 3-(3,4-dihydroxyphenyl)-~{N}-[4-[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]propylamino]butyl]propanamide

SMILES c1cc(c(cc1C=CC(=O)NCCCNCCCCNC(=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)NCCCNCCCCNC(=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)/f/h33-34H

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)/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:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.1799,2.9521,0;16.1583,-4.6355,0;3.5424,3.7226,0;17.1443,-4.4686,0;2.8463,1.8421,0;15.8638,-2.9256,0;3.8369,2.0128,0;15.5163,-3.8688,0;2.5517,3.5519,0;17.4918,-3.5254,0;2.1987,2.6108,0;16.8533,-2.7491,0;4.4778,1.2451,0;4.1334,.3063,0;4.7743,-.4614,0;12.5606,-4.3824,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;14.531,-4.04,0;13.5458,-4.2112,0;-1.4725,3.1448,0;9.9492,-3.9572,0;8.964,-4.1284,0;5.7117,-2.9355,0;10.9345,-3.7859,0;7.9787,-4.2996,0;5.0709,-2.1678,0;6.3526,-3.7031,0;4.43,-1.4002,0;11.9197,-3.6147,0;6.9935,-4.4708,0;5.7596,-.2902,0;12.2162,-5.3212,0;0,2.0104,0;1.9143,4.3224,0;18.4778,-3.3585,0;17.199,-1.8107,0;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;15.9854,-5.1047,0;3.7159,4.1915,0;17.4636,-4.8533,0;2.6748,1.3724,0;15.5428,-2.5422,0;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;14.4454,-3.5474,0;14.6166,-4.5326,0;13.6314,-4.7038,0;13.4602,-3.7186,0;-1.9417,2.9719,0;-1.0033,3.3177,0;10.0348,-4.4498,0;9.8636,-3.4645,0;8.8784,-3.6357,0;9.0496,-4.621,0;5.3279,-3.2559,0;6.0956,-2.615,0;11.0201,-4.2786,0;10.8489,-3.2933,0;7.8931,-3.8069,0;8.0643,-4.7922,0;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;12.0919,-3.1453,0;6.8213,-4.9402,0;2.0885,4.791,0;18.7965,-3.7437,0;17.6918,-1.7258,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates CHEMBL5195220_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195220_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195220_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195220_p0.sdf

Formula	C₃₁H₄₃N₃O₁₁
MW	633.69
InChIKey	VFNCYQXACGFLAU-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	45
Number_Rings	3
Number_Bonds	90
Rotat_Bonds	26
Unbranched_Chain	10
Chiral_Centers	5
ONatoms	14
HB_Donor	10
HB_Acceptor	9
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-0.43
logP	0.7931
PSA	230.3
MR	162.916
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-438.25455
PM7_Total_Energy_ev	-8195.09125
PM7_Electronic_Energy_ev	-90427.7308
PM7_Dipole_Debye	0.70641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.747
PM7_LUMO_Energy_ev	-0.86
PM7_COSMO_Area_square_ang	552.82
PM7_COSMO_Volue_cubic_ang	775.97
PM7_Electron_Affinity_ev	0.86
PM7_Ionization_Energy_ev	8.747
PM7_Energy_Gap_ev	7.887
PM7_Global_Hardness_ev	3.9435
PM7_Global_Softness_ev	0.2535818435400025
PM7_Chemical_Potential_ev	-4.8035
PM7_Electronigativity_ev	4.8035
PM7_Back_Donation_Energy_ev	-0.985875
PM7_Electrophilicity_ev	2.925524565741093
OPENEYE_Name	3-(3,4-dihydroxyphenyl)-~{N}-[4-[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]propylamino]butyl]propanamide
SMILES	c1cc(c(cc1C=CC(=O)NCCCNCCCCNC(=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)NCCCNCCCCNC(=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)/f/h33-34H
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)/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:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.1799,2.9521,0;16.1583,-4.6355,0;3.5424,3.7226,0;17.1443,-4.4686,0;2.8463,1.8421,0;15.8638,-2.9256,0;3.8369,2.0128,0;15.5163,-3.8688,0;2.5517,3.5519,0;17.4918,-3.5254,0;2.1987,2.6108,0;16.8533,-2.7491,0;4.4778,1.2451,0;4.1334,.3063,0;4.7743,-.4614,0;12.5606,-4.3824,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;14.531,-4.04,0;13.5458,-4.2112,0;-1.4725,3.1448,0;9.9492,-3.9572,0;8.964,-4.1284,0;5.7117,-2.9355,0;10.9345,-3.7859,0;7.9787,-4.2996,0;5.0709,-2.1678,0;6.3526,-3.7031,0;4.43,-1.4002,0;11.9197,-3.6147,0;6.9935,-4.4708,0;5.7596,-.2902,0;12.2162,-5.3212,0;0,2.0104,0;1.9143,4.3224,0;18.4778,-3.3585,0;17.199,-1.8107,0;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;15.9854,-5.1047,0;3.7159,4.1915,0;17.4636,-4.8533,0;2.6748,1.3724,0;15.5428,-2.5422,0;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;14.4454,-3.5474,0;14.6166,-4.5326,0;13.6314,-4.7038,0;13.4602,-3.7186,0;-1.9417,2.9719,0;-1.0033,3.3177,0;10.0348,-4.4498,0;9.8636,-3.4645,0;8.8784,-3.6357,0;9.0496,-4.621,0;5.3279,-3.2559,0;6.0956,-2.615,0;11.0201,-4.2786,0;10.8489,-3.2933,0;7.8931,-3.8069,0;8.0643,-4.7922,0;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;12.0919,-3.1453,0;6.8213,-4.9402,0;2.0885,4.791,0;18.7965,-3.7437,0;17.6918,-1.7258,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	CHEMBL5195220_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195220_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195220_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195220_p0.sdf