CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195716 (2538448)

Formula C₃₂H₃₃NO₆

MW 527.62

InChIKey YWAVNVLLSNVSCV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 7

Number_Bonds 78

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.66

logP 3.9933

PSA 105.95

MR 145.415

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.92756

PM7_Total_Energy_ev -6332.15294

PM7_Electronic_Energy_ev -65551.90472

PM7_Dipole_Debye 2.79605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.163

PM7_LUMO_Energy_ev -1.256

PM7_COSMO_Area_square_ang 488.67

PM7_COSMO_Volue_cubic_ang 620.57

PM7_Electron_Affinity_ev 1.256

PM7_Ionization_Energy_ev 9.163

PM7_Energy_Gap_ev 7.907

PM7_Global_Hardness_ev 3.9535

PM7_Global_Softness_ev 0.25294043252813964

PM7_Chemical_Potential_ev -5.2095

PM7_Electronigativity_ev 5.2095

PM7_Back_Donation_Energy_ev -0.988375

PM7_Electrophilicity_ev 3.432261319084356

OPENEYE_Name [(1~{R},2~{S},5~{S},8~{R},9~{S},10~{S},11~{R},18~{R})-9,10-dihydroxy-12,12-dimethyl-6-methylene-7-oxo-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadec-14-en-18-yl] (~{E})-3-(2-quinolyl)prop-2-enoate

SMILES c1ccc2c(c1)ccc(n2)C=CC(=O)OC3C4C(=C)C(=O)C35C(CC4)C67C=CCC(C6C(C5(OC7)O)O)(C)C

Canonical_SMILES O=C(O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C(=O)C2=C)[C@]1(O)OC[C@@]23C=CCC([C@H]2[C@@H]1O)(C)C)/C=C/c1ccc2c(n1)cccc2

InChI 1/C32H33NO6/c1-18-21-12-13-23-30-16-6-15-29(2,3)25(30)27(36)32(37,38-17-30)31(23,26(18)35)28(21)39-24(34)14-11-20-10-9-19-7-4-5-8-22(19)33-20/h4-11,14,16,21,23,25,27-28,36-37H,1,12-13,15,17H2,2-3H3

InChI_3D 1S/C32H33NO6/c1-18-21-12-13-23-30-16-6-15-29(2,3)25(30)27(36)32(37,38-17-30)31(23,26(18)35)28(21)39-24(34)14-11-20-10-9-19-7-4-5-8-22(19)33-20/h4-11,14,16,21,23,25,27-28,36-37H,1,12-13,15,17H2,2-3H3/b14-11+/t21-,23-,25+,27-,28+,30+,31-,32+/m0/s1

AuxInfo 1/0/N:14,31,32,1,2,10,3,5,4,6,15,19,20,16,18,11,21,12,7,9,22,8,23,17,24,13,26,25,29,27,28,30,33,35,34,37,38,36,39/E:(2,3)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3s4;d5s7;s6;;d10;;s12;d12;s9;w15;s16;s10;;s19;;s12s19;s20;;s22;s24;s11s21s23s24;s13s23s25;s18s24;s26s28;s29;s29;s8d9;d13;d17;s21s30;s26;s30;s17s25;s1;s2;s3;s4;s5;s6;s10;s11;s14;s14;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s31;s31;s31;s32;s32;s32;s37;s38;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;9.4217,2.1538,0;10.3374,2.5556,0;8.4777,3.4678,0;9.4271,3.1538,0;8.1737,4.4205,0;4.3535,1.4968,0;5.2168,.9922,0;6.0855,1.4875,0;9.3119,1.1598,0;11.0335,.9696,0;11.1433,1.9635,0;8.2864,-.236,0;7.8856,2.662,0;10.3374,2.5556,0;11.0335,.9696,0;8.469,1.8498,0;10.1178,.5677,0;11.1433,1.9635,0;9.4217,2.1538,0;10.1178,.5677,0;9.3119,1.1598,0;8.8525,-.6412,0;11.0886,-.8883,0;2.6125,1.5125,0;10.2392,3.7372,0;6.0908,2.4875,0;8.3962,.758,0;9.3947,-.1231,0;9.2021,.1659,0;6.9489,.9829,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;3.9121,-.2597,0;9.0188,2.4498,0;10.3923,3.0526,0;8.5103,4.7903,0;7.6852,4.5271,0;4.3561,1.9968,0;5.2142,.4922,0;8.832,1.3002,0;9.0903,.7116,0;11.1518,.4838,0;11.5324,1.0018,0;11.6232,1.8232,0;11.3649,2.4118,0;7.8065,-.0956,0;8.0648,-.6842,0;7.6379,3.0963,0;10.2825,2.0587,0;10.6305,1.2656,0;8.67,1.392,0;10.3952,.1517,0;8.5071,-.2797,0;8.4909,-.9866,0;9.1979,-1.0027,0;10.6726,-1.1657,0;11.5046,-.6109,0;11.366,-1.3043,0;9.5131,-.6089,0;8.7442,-.0351,0;

Duplicates CHEMBL5195716

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195716.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195716.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195716.sdf

Formula	C₃₂H₃₃NO₆
MW	527.62
InChIKey	YWAVNVLLSNVSCV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	7
Number_Bonds	78
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.66
logP	3.9933
PSA	105.95
MR	145.415
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.92756
PM7_Total_Energy_ev	-6332.15294
PM7_Electronic_Energy_ev	-65551.90472
PM7_Dipole_Debye	2.79605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.163
PM7_LUMO_Energy_ev	-1.256
PM7_COSMO_Area_square_ang	488.67
PM7_COSMO_Volue_cubic_ang	620.57
PM7_Electron_Affinity_ev	1.256
PM7_Ionization_Energy_ev	9.163
PM7_Energy_Gap_ev	7.907
PM7_Global_Hardness_ev	3.9535
PM7_Global_Softness_ev	0.25294043252813964
PM7_Chemical_Potential_ev	-5.2095
PM7_Electronigativity_ev	5.2095
PM7_Back_Donation_Energy_ev	-0.988375
PM7_Electrophilicity_ev	3.432261319084356
OPENEYE_Name	[(1~{R},2~{S},5~{S},8~{R},9~{S},10~{S},11~{R},18~{R})-9,10-dihydroxy-12,12-dimethyl-6-methylene-7-oxo-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadec-14-en-18-yl] (~{E})-3-(2-quinolyl)prop-2-enoate
SMILES	c1ccc2c(c1)ccc(n2)C=CC(=O)OC3C4C(=C)C(=O)C35C(CC4)C67C=CCC(C6C(C5(OC7)O)O)(C)C
Canonical_SMILES	O=C(O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C(=O)C2=C)[C@]1(O)OC[C@@]23C=CCC([C@H]2[C@@H]1O)(C)C)/C=C/c1ccc2c(n1)cccc2
InChI	1/C32H33NO6/c1-18-21-12-13-23-30-16-6-15-29(2,3)25(30)27(36)32(37,38-17-30)31(23,26(18)35)28(21)39-24(34)14-11-20-10-9-19-7-4-5-8-22(19)33-20/h4-11,14,16,21,23,25,27-28,36-37H,1,12-13,15,17H2,2-3H3
InChI_3D	1S/C32H33NO6/c1-18-21-12-13-23-30-16-6-15-29(2,3)25(30)27(36)32(37,38-17-30)31(23,26(18)35)28(21)39-24(34)14-11-20-10-9-19-7-4-5-8-22(19)33-20/h4-11,14,16,21,23,25,27-28,36-37H,1,12-13,15,17H2,2-3H3/b14-11+/t21-,23-,25+,27-,28+,30+,31-,32+/m0/s1
AuxInfo	1/0/N:14,31,32,1,2,10,3,5,4,6,15,19,20,16,18,11,21,12,7,9,22,8,23,17,24,13,26,25,29,27,28,30,33,35,34,37,38,36,39/E:(2,3)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3s4;d5s7;s6;;d10;;s12;d12;s9;w15;s16;s10;;s19;;s12s19;s20;;s22;s24;s11s21s23s24;s13s23s25;s18s24;s26s28;s29;s29;s8d9;d13;d17;s21s30;s26;s30;s17s25;s1;s2;s3;s4;s5;s6;s10;s11;s14;s14;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s31;s31;s31;s32;s32;s32;s37;s38;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;9.4217,2.1538,0;10.3374,2.5556,0;8.4777,3.4678,0;9.4271,3.1538,0;8.1737,4.4205,0;4.3535,1.4968,0;5.2168,.9922,0;6.0855,1.4875,0;9.3119,1.1598,0;11.0335,.9696,0;11.1433,1.9635,0;8.2864,-.236,0;7.8856,2.662,0;10.3374,2.5556,0;11.0335,.9696,0;8.469,1.8498,0;10.1178,.5677,0;11.1433,1.9635,0;9.4217,2.1538,0;10.1178,.5677,0;9.3119,1.1598,0;8.8525,-.6412,0;11.0886,-.8883,0;2.6125,1.5125,0;10.2392,3.7372,0;6.0908,2.4875,0;8.3962,.758,0;9.3947,-.1231,0;9.2021,.1659,0;6.9489,.9829,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;3.9121,-.2597,0;9.0188,2.4498,0;10.3923,3.0526,0;8.5103,4.7903,0;7.6852,4.5271,0;4.3561,1.9968,0;5.2142,.4922,0;8.832,1.3002,0;9.0903,.7116,0;11.1518,.4838,0;11.5324,1.0018,0;11.6232,1.8232,0;11.3649,2.4118,0;7.8065,-.0956,0;8.0648,-.6842,0;7.6379,3.0963,0;10.2825,2.0587,0;10.6305,1.2656,0;8.67,1.392,0;10.3952,.1517,0;8.5071,-.2797,0;8.4909,-.9866,0;9.1979,-1.0027,0;10.6726,-1.1657,0;11.5046,-.6109,0;11.366,-1.3043,0;9.5131,-.6089,0;8.7442,-.0351,0;
Duplicates	CHEMBL5195716
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195716.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195716.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195716.sdf