CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192590_s0 (2534992)

Formula C₃₁H₃₉NO₁₃

MW 633.65

InChIKey SFXVKMUOABGPGK-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 14

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 0.55

logP 0.756

PSA 199.54

MR 157.523

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -477.27274

PM7_Total_Energy_ev -8357.38153

PM7_Electronic_Energy_ev -92785.14688

PM7_Dipole_Debye 2.86226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.903

PM7_LUMO_Energy_ev -0.715

PM7_COSMO_Area_square_ang 533.37

PM7_COSMO_Volue_cubic_ang 733.86

PM7_Electron_Affinity_ev 0.715

PM7_Ionization_Energy_ev 8.903

PM7_Energy_Gap_ev 8.188

PM7_Global_Hardness_ev 4.094

PM7_Global_Softness_ev 0.24425989252564728

PM7_Chemical_Potential_ev -4.809

PM7_Electronigativity_ev 4.809

PM7_Back_Donation_Energy_ev -1.0235

PM7_Electrophilicity_ev 2.824435881778212

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{R},6~{R})-2,3,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl] 5-oxo-5-[[(7~{S})-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5~{H}-benzo[a]heptalen-7-yl]amino]pentanoate

SMILES c1c2c(c(c(c1OC)OC)OC)-c3ccc(c(=O)cc3C(CC2)NC(=O)CCCC(=O)OC4C(C(OC(C4O)O)CO)O)OC

Canonical_SMILES OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)OC(=O)CCCC(=O)N[C@H]1CCc2c(c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC)O

InChI 1/C31H39NO13/c1-40-20-11-9-16-17(13-19(20)34)18(10-8-15-12-21(41-2)28(42-3)29(43-4)25(15)16)32-23(35)6-5-7-24(36)45-30-26(37)22(14-33)44-31(39)27(30)38/h9,11-13,18,22,26-27,30-31,33,37-39H,5-8,10,14H2,1-4H3,(H,32,35)/f/h32H

InChI_3D 1S/C31H39NO13/c1-40-20-11-9-16-17(13-19(20)34)18(10-8-15-12-21(41-2)28(42-3)29(43-4)25(15)16)32-23(35)6-5-7-24(36)45-30-26(37)22(14-33)44-31(39)27(30)38/h9,11-13,18,22,26-27,30-31,33,37-39H,5-8,10,14H2,1-4H3,(H,32,35)/t18-,22+,26+,27+,30-,31-/m0/s1

AuxInfo 1/1/N:27,24,26,25,31,28,29,16,7,17,8,1,9,30,3,10,11,18,13,12,4,22,14,15,2,20,21,6,5,19,23,32,40,33,34,35,37,38,39,44,41,43,42,36,45/F:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s7;;s2d7;d9s10;d8;s9s12;;;s3;s16;s11s17;;s19;s19;s20;s21;;;;;s14;s15;s22;s28s29;s14s18;d13;d14;d15;s22s23;s20;s21;s23;s30;s4s24;s5s25;s6s26;s12s27;s15s19;s1;s7;s8;s9;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s37;s38;s39;s40;/rC:-.8174,-10.128,0;.825,-9.578,0;-.155,-9.3789,0;-.4998,-11.0762,0;1.1426,-10.5262,0;.4801,-11.2753,0;2.3882,-9.5405,0;3.3575,-9.2947,0;2.3344,-7.2942,0;1.5917,-8.9359,0;1.5677,-7.9362,0;3.7697,-8.3836,0;3.3143,-7.4933,0;1.9401,-5.2231,0;.7807,-2.281,0;-.6103,-8.4885,0;-.1982,-7.5774,0;.7712,-7.3316,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.1422,-11.6263,0;3.1751,-11.8228,0;.1353,-12.9727,0;5.29,-9.2134,0;2.7068,-4.581,0;1.4227,-3.0477,0;-1.4725,3.1448,0;2.0647,-3.8144,0;2.1128,-6.208,0;3.9189,-6.6967,0;1.0008,-4.8801,0;-.2043,-2.4537,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-1.8182,4.0831,0;-1.1622,-11.8254,0;2.8575,-10.8746,0;.7977,-12.2236,0;4.7694,-8.3596,0;1.1236,-1.3417,0;-1.3074,-10.0285,0;2.2887,-10.0305,0;3.6785,-9.678,0;2.2115,-6.8095,0;-1.0086,-8.1863,0;-.9937,-8.8096,0;-.2101,-7.0776,0;-.6882,-7.4779,0;.5435,-6.8865,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-2.0427,-11.1363,0;-2.2418,-12.1163,0;-2.6322,-11.5267,0;2.701,-11.9816,0;3.6492,-11.6641,0;3.3339,-12.297,0;-.2393,-12.6415,0;-.1959,-13.3473,0;.5099,-13.3039,0;4.8631,-9.4737,0;5.5503,-9.6403,0;5.7169,-8.9531,0;3.0278,-4.9644,0;3.0901,-4.26,0;1.0394,-3.3687,0;1.806,-2.7267,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.4481,-3.4933,0;1.6814,-4.1354,0;2.5825,-6.3795,0;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;-2.311,4.168,0;

Duplicates CHEMBL5192590_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192590_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192590_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192590_s0.sdf

Formula	C₃₁H₃₉NO₁₃
MW	633.65
InChIKey	SFXVKMUOABGPGK-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	14
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	0.55
logP	0.756
PSA	199.54
MR	157.523
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-477.27274
PM7_Total_Energy_ev	-8357.38153
PM7_Electronic_Energy_ev	-92785.14688
PM7_Dipole_Debye	2.86226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.903
PM7_LUMO_Energy_ev	-0.715
PM7_COSMO_Area_square_ang	533.37
PM7_COSMO_Volue_cubic_ang	733.86
PM7_Electron_Affinity_ev	0.715
PM7_Ionization_Energy_ev	8.903
PM7_Energy_Gap_ev	8.188
PM7_Global_Hardness_ev	4.094
PM7_Global_Softness_ev	0.24425989252564728
PM7_Chemical_Potential_ev	-4.809
PM7_Electronigativity_ev	4.809
PM7_Back_Donation_Energy_ev	-1.0235
PM7_Electrophilicity_ev	2.824435881778212
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{R},6~{R})-2,3,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl] 5-oxo-5-[[(7~{S})-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5~{H}-benzo[a]heptalen-7-yl]amino]pentanoate
SMILES	c1c2c(c(c(c1OC)OC)OC)-c3ccc(c(=O)cc3C(CC2)NC(=O)CCCC(=O)OC4C(C(OC(C4O)O)CO)O)OC
Canonical_SMILES	OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)OC(=O)CCCC(=O)N[C@H]1CCc2c(c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC)O
InChI	1/C31H39NO13/c1-40-20-11-9-16-17(13-19(20)34)18(10-8-15-12-21(41-2)28(42-3)29(43-4)25(15)16)32-23(35)6-5-7-24(36)45-30-26(37)22(14-33)44-31(39)27(30)38/h9,11-13,18,22,26-27,30-31,33,37-39H,5-8,10,14H2,1-4H3,(H,32,35)/f/h32H
InChI_3D	1S/C31H39NO13/c1-40-20-11-9-16-17(13-19(20)34)18(10-8-15-12-21(41-2)28(42-3)29(43-4)25(15)16)32-23(35)6-5-7-24(36)45-30-26(37)22(14-33)44-31(39)27(30)38/h9,11-13,18,22,26-27,30-31,33,37-39H,5-8,10,14H2,1-4H3,(H,32,35)/t18-,22+,26+,27+,30-,31-/m0/s1
AuxInfo	1/1/N:27,24,26,25,31,28,29,16,7,17,8,1,9,30,3,10,11,18,13,12,4,22,14,15,2,20,21,6,5,19,23,32,40,33,34,35,37,38,39,44,41,43,42,36,45/F:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s7;;s2d7;d9s10;d8;s9s12;;;s3;s16;s11s17;;s19;s19;s20;s21;;;;;s14;s15;s22;s28s29;s14s18;d13;d14;d15;s22s23;s20;s21;s23;s30;s4s24;s5s25;s6s26;s12s27;s15s19;s1;s7;s8;s9;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s37;s38;s39;s40;/rC:-.8174,-10.128,0;.825,-9.578,0;-.155,-9.3789,0;-.4998,-11.0762,0;1.1426,-10.5262,0;.4801,-11.2753,0;2.3882,-9.5405,0;3.3575,-9.2947,0;2.3344,-7.2942,0;1.5917,-8.9359,0;1.5677,-7.9362,0;3.7697,-8.3836,0;3.3143,-7.4933,0;1.9401,-5.2231,0;.7807,-2.281,0;-.6103,-8.4885,0;-.1982,-7.5774,0;.7712,-7.3316,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.1422,-11.6263,0;3.1751,-11.8228,0;.1353,-12.9727,0;5.29,-9.2134,0;2.7068,-4.581,0;1.4227,-3.0477,0;-1.4725,3.1448,0;2.0647,-3.8144,0;2.1128,-6.208,0;3.9189,-6.6967,0;1.0008,-4.8801,0;-.2043,-2.4537,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-1.8182,4.0831,0;-1.1622,-11.8254,0;2.8575,-10.8746,0;.7977,-12.2236,0;4.7694,-8.3596,0;1.1236,-1.3417,0;-1.3074,-10.0285,0;2.2887,-10.0305,0;3.6785,-9.678,0;2.2115,-6.8095,0;-1.0086,-8.1863,0;-.9937,-8.8096,0;-.2101,-7.0776,0;-.6882,-7.4779,0;.5435,-6.8865,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-2.0427,-11.1363,0;-2.2418,-12.1163,0;-2.6322,-11.5267,0;2.701,-11.9816,0;3.6492,-11.6641,0;3.3339,-12.297,0;-.2393,-12.6415,0;-.1959,-13.3473,0;.5099,-13.3039,0;4.8631,-9.4737,0;5.5503,-9.6403,0;5.7169,-8.9531,0;3.0278,-4.9644,0;3.0901,-4.26,0;1.0394,-3.3687,0;1.806,-2.7267,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.4481,-3.4933,0;1.6814,-4.1354,0;2.5825,-6.3795,0;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;-2.311,4.168,0;
Duplicates	CHEMBL5192590_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192590_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192590_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192590_s0.sdf