CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186695_p7 (2528567)

Formula C₃₁H₄₄N₃O₁₁

MW 634.7

InChIKey OJUCATLSLKCIIQ-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 -311.58947

PM7_Total_Energy_ev -8202.7006

PM7_Electronic_Energy_ev -92370.61378

PM7_Dipole_Debye 17.19641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.167

PM7_LUMO_Energy_ev -3.008

PM7_COSMO_Area_square_ang 540.36

PM7_COSMO_Volue_cubic_ang 764.47

PM7_Electron_Affinity_ev 3.008

PM7_Ionization_Energy_ev 11.167

PM7_Energy_Gap_ev 8.159

PM7_Global_Hardness_ev 4.0795

PM7_Global_Softness_ev 0.24512807942149772

PM7_Chemical_Potential_ev -7.0875

PM7_Electronigativity_ev 7.0875

PM7_Back_Donation_Energy_ev -1.019875

PM7_Electrophilicity_ev 6.156717275401397

OPENEYE_Name 4-[3-(3,4-dihydroxyphenyl)propanoylamino]butyl-[3-[[(~{E})-3-[3-hydroxy-4-[(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)O)OC3C(C(C(C(O3)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2O)/C=C/C(=O)NCCC[NH2+]CCCCNC(=O)CCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C31H43N3O11/c35-18-25-28(41)29(42)30(43)31(45-25)44-24-9-5-20(17-23(24)38)7-11-27(40)34-15-3-13-32-12-1-2-14-33-26(39)10-6-19-4-8-21(36)22(37)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)44-24-9-5-20(17-23(24)38)7-11-27(40)34-15-3-13-32-12-1-2-14-33-26(39)10-6-19-4-8-21(36)22(37)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:26,25,27,2,1,22,13,4,3,23,14,29,31,28,30,6,5,24,8,7,9,12,11,10,20,16,15,18,17,19,21,34,33,32,44,38,40,39,36,35,42,41,43,45,37/F:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s4;s3;s5d10;s6d9;s7;w13;s14;;;s17;s17;s18;s19;s8;s16s22;s20;;s25;;s25;s26;s27;s27;s15s30;s16s28;s29s31;d15;d16;s20s21;s9;s11;s12;s17;s18;s19;s24;s10s21;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:3.825,2.0061,0;19.3841,9.0052,0;2.8395,1.8364,0;20.3696,9.175,0;3.5354,3.7169,0;19.6737,7.2945,0;4.1762,2.9424,0;19.0329,8.0689,0;21.0104,8.4005,0;2.1987,2.6108,0;2.5434,3.555,0;20.6657,7.4563,0;5.1625,3.1078,0;5.5123,4.0447,0;6.4985,4.2101,0;16.0742,7.5726,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;18.0466,7.9035,0;17.0604,7.738,0;-1.4725,3.1448,0;13.7519,6.3049,0;12.7657,6.1395,0;8.8208,5.4778,0;14.7381,6.4704,0;11.7795,5.9741,0;7.8346,5.3123,0;9.807,5.6432,0;6.8484,5.1469,0;15.7244,6.6358,0;10.7933,5.8086,0;7.1349,3.4387,0;15.4378,8.344,0;0,2.0104,0;21.9959,8.5703,0;1.9059,4.3255,0;21.3032,6.6859,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.1438,1.6209,0;19.0653,9.3905,0;2.666,1.3674,0;20.5432,9.6439,0;3.7111,4.185,0;19.4981,6.8263,0;5.4807,2.7222,0;5.1941,4.4303,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;18.1294,7.4104,0;17.9639,8.3966,0;16.9777,8.2312,0;17.1431,7.2449,0;-1.9417,2.9719,0;-1.0033,3.3177,0;13.6692,6.798,0;13.8346,5.8118,0;12.8484,5.6464,0;12.683,6.6326,0;8.7381,5.9709,0;8.9035,4.9847,0;14.6554,6.9635,0;14.8209,5.9773,0;11.8622,5.481,0;11.6968,6.4672,0;7.9173,4.8192,0;7.7519,5.8054,0;9.7243,6.1363,0;9.8897,5.1501,0;6.5302,5.5326,0;16.0425,6.2501,0;10.876,5.3155,0;22.1688,9.0395,0;1.4129,4.242,0;21.7962,6.7693,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;10.7105,6.3017,0;

Duplicates CHEMBL5186695_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186695_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186695_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186695_p7.sdf

Formula	C₃₁H₄₄N₃O₁₁
MW	634.7
InChIKey	OJUCATLSLKCIIQ-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	-311.58947
PM7_Total_Energy_ev	-8202.7006
PM7_Electronic_Energy_ev	-92370.61378
PM7_Dipole_Debye	17.19641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.167
PM7_LUMO_Energy_ev	-3.008
PM7_COSMO_Area_square_ang	540.36
PM7_COSMO_Volue_cubic_ang	764.47
PM7_Electron_Affinity_ev	3.008
PM7_Ionization_Energy_ev	11.167
PM7_Energy_Gap_ev	8.159
PM7_Global_Hardness_ev	4.0795
PM7_Global_Softness_ev	0.24512807942149772
PM7_Chemical_Potential_ev	-7.0875
PM7_Electronigativity_ev	7.0875
PM7_Back_Donation_Energy_ev	-1.019875
PM7_Electrophilicity_ev	6.156717275401397
OPENEYE_Name	4-[3-(3,4-dihydroxyphenyl)propanoylamino]butyl-[3-[[(~{E})-3-[3-hydroxy-4-[(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)O)OC3C(C(C(C(O3)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2O)/C=C/C(=O)NCCC[NH2+]CCCCNC(=O)CCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C31H43N3O11/c35-18-25-28(41)29(42)30(43)31(45-25)44-24-9-5-20(17-23(24)38)7-11-27(40)34-15-3-13-32-12-1-2-14-33-26(39)10-6-19-4-8-21(36)22(37)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)44-24-9-5-20(17-23(24)38)7-11-27(40)34-15-3-13-32-12-1-2-14-33-26(39)10-6-19-4-8-21(36)22(37)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:26,25,27,2,1,22,13,4,3,23,14,29,31,28,30,6,5,24,8,7,9,12,11,10,20,16,15,18,17,19,21,34,33,32,44,38,40,39,36,35,42,41,43,45,37/F:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s4;s3;s5d10;s6d9;s7;w13;s14;;;s17;s17;s18;s19;s8;s16s22;s20;;s25;;s25;s26;s27;s27;s15s30;s16s28;s29s31;d15;d16;s20s21;s9;s11;s12;s17;s18;s19;s24;s10s21;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:3.825,2.0061,0;19.3841,9.0052,0;2.8395,1.8364,0;20.3696,9.175,0;3.5354,3.7169,0;19.6737,7.2945,0;4.1762,2.9424,0;19.0329,8.0689,0;21.0104,8.4005,0;2.1987,2.6108,0;2.5434,3.555,0;20.6657,7.4563,0;5.1625,3.1078,0;5.5123,4.0447,0;6.4985,4.2101,0;16.0742,7.5726,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;18.0466,7.9035,0;17.0604,7.738,0;-1.4725,3.1448,0;13.7519,6.3049,0;12.7657,6.1395,0;8.8208,5.4778,0;14.7381,6.4704,0;11.7795,5.9741,0;7.8346,5.3123,0;9.807,5.6432,0;6.8484,5.1469,0;15.7244,6.6358,0;10.7933,5.8086,0;7.1349,3.4387,0;15.4378,8.344,0;0,2.0104,0;21.9959,8.5703,0;1.9059,4.3255,0;21.3032,6.6859,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.1438,1.6209,0;19.0653,9.3905,0;2.666,1.3674,0;20.5432,9.6439,0;3.7111,4.185,0;19.4981,6.8263,0;5.4807,2.7222,0;5.1941,4.4303,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;18.1294,7.4104,0;17.9639,8.3966,0;16.9777,8.2312,0;17.1431,7.2449,0;-1.9417,2.9719,0;-1.0033,3.3177,0;13.6692,6.798,0;13.8346,5.8118,0;12.8484,5.6464,0;12.683,6.6326,0;8.7381,5.9709,0;8.9035,4.9847,0;14.6554,6.9635,0;14.8209,5.9773,0;11.8622,5.481,0;11.6968,6.4672,0;7.9173,4.8192,0;7.7519,5.8054,0;9.7243,6.1363,0;9.8897,5.1501,0;6.5302,5.5326,0;16.0425,6.2501,0;10.876,5.3155,0;22.1688,9.0395,0;1.4129,4.242,0;21.7962,6.7693,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;10.7105,6.3017,0;
Duplicates	CHEMBL5186695_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186695_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186695_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186695_p7.sdf