CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193607 (2536114)

Formula C₃₉H₆₂O₁₀

MW 690.91

InChIKey RDCKZLUVIJMANP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 49

Number_Rings 4

Number_Bonds 114

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 10

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.39

logP 5.6204

PSA 156.66

MR 187.233

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -511.19396

PM7_Total_Energy_ev -8583.20543

PM7_Electronic_Energy_ev -104251.71476

PM7_Dipole_Debye 4.14793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.077

PM7_LUMO_Energy_ev 0.544

PM7_COSMO_Area_square_ang 643.65

PM7_COSMO_Volue_cubic_ang 893.35

PM7_Electron_Affinity_ev -0.544

PM7_Ionization_Energy_ev 9.077

PM7_Energy_Gap_ev 9.621

PM7_Global_Hardness_ev 4.8105

PM7_Global_Softness_ev 0.20787859889824342

PM7_Chemical_Potential_ev -4.2665

PM7_Electronigativity_ev 4.2665

PM7_Back_Donation_Energy_ev -1.202625

PM7_Electrophilicity_ev 1.8920093805217753

OPENEYE_Name ~{O}1-[(2~{R},3~{R},5~{R},10~{S},12~{R},13~{R},14~{S},17~{R})-3-acetoxy-12-hydroxy-17-[(1~{R})-5-hydroxy-1,5-dimethyl-4-oxo-hexyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-2-yl] ~{O}5-methyl (3~{R})-3-hydroxy-3-methyl-pentanedioate

SMILES C12=C(CC(C3(C1(CCC3C(C)CCC(=O)C(C)(C)O)C)C)O)C4(CC(C(C(C4CC2)(C)C)OC(=O)C)OC(=O)CC(C)(CC(=O)OC)O)C

Canonical_SMILES COC(=O)C[C@](CC(=O)O[C@@H]1C[C@]2(C)C3=C(CC[C@H]2C([C@H]1OC(=O)C)(C)C)[C@]1([C@@]([C@@H](C3)O)(C)[C@H](CC1)[C@@H](CCC(=O)C(O)(C)C)C)C)(O)C

InChI 1/C39H62O10/c1-22(12-15-29(41)35(5,6)45)24-16-17-38(9)25-13-14-28-34(3,4)33(48-23(2)40)27(49-32(44)21-36(7,46)20-31(43)47-11)19-37(28,8)26(25)18-30(42)39(24,38)10/h22,24,27-28,30,33,42,45-46H,12-21H2,1-11H3

InChI_3D 1S/C39H62O10/c1-22(12-15-29(41)35(5,6)45)24-16-17-38(9)25-13-14-28-34(3,4)33(48-23(2)40)27(49-32(44)21-36(7,46)20-31(43)47-11)19-37(28,8)26(25)18-30(42)39(24,38)10/h22,24,27-28,30,33,42,45-46H,12-21H2,1-11H3/t22-,24-,27-,28+,30-,33+,36-,37-,38+,39+/m1/s1

AuxInfo 1/0/N:28,22,26,27,29,30,31,24,23,25,32,36,7,9,33,10,11,8,12,35,34,37,4,14,1,2,16,13,3,15,6,5,17,21,38,39,19,18,20,41,40,44,43,42,45,46,49,47,48/E:(3,4)(5,6)/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;s7;;s10;;s9;s10;s8;s12;s16;s1s11;s2s12s13;s14s15s18;s13s17;s4;s18;s19;s20;s21;s21;;;;;;s3;s5;s6;s33;s14s28s36;s3s29s30;s31s34s35;d3;d4;d5;d6;s15;s38;s39;s4s17;s5s16;s6s32;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s44;s45;s46;/rC:3.4759,1.0071,0;2.6012,1.5123,0;6.3847,6.2994,0;-1.3247,-1.1159,0;-1.6288,1.5948,0;-5.5666,.8925,0;3.4748,.0023,0;2.5967,2.5196,0;2.6037,-.4989,0;6.0928,2.5162,0;6.0915,1.5061,0;.8679,1.5135,0;1.7371,0,0;5.2187,3.0279,0;3.4743,3.0237,0;0,1.0056,0;;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;.8679,-.4977,0;-1.6648,-2.0563,0;4.605,.5421,0;2.6037,.5088,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;3.4464,5.1306,0;6.9852,5.0191,0;7.6651,6.9,0;-3.7733,2.2281,0;-6.8913,-.2234,0;5.6201,5.6549,0;-2.6132,1.4192,0;-4.5821,1.0681,0;4.8555,5.0105,0;4.0908,4.366,0;7.3251,5.9595,0;-3.5977,1.2437,0;6.2089,7.2839,0;-1.9689,-.3511,0;-1.2886,2.5352,0;-6.2109,1.6573,0;2.3515,4.366,0;8.2656,5.6196,0;-3.4221,.2592,0;-.3402,-.9404,0;-.9845,.83,0;-5.9068,-.0479,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;.5458,1.8959,0;1.19,1.8959,0;1.3044,.2505,0;5.5408,3.4103,0;3.796,3.4064,0;-.1728,1.4748,0;-.4925,.0863,0;-1.1947,-2.2264,0;-2.135,-1.8862,0;-1.8349,-2.5265,0;4.1219,.4134,0;5.0882,.6707,0;4.7337,.0589,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;6.515,5.189,0;7.4554,4.8491,0;6.8152,4.5488,0;8.1353,6.73,0;7.1949,7.0699,0;7.835,7.3702,0;-3.281,2.3159,0;-4.2655,2.1403,0;-3.861,2.7204,0;-6.8035,-.7157,0;-6.9791,.2688,0;-7.3835,-.3112,0;5.2978,6.0373,0;5.9423,5.2726,0;-2.5254,.927,0;-2.701,1.9115,0;-4.6699,1.5603,0;-4.4944,.5759,0;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;1.859,4.28,0;8.3535,5.1274,0;-2.9519,.0891,0;

Duplicates CHEMBL5193607

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193607.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193607.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193607.sdf

Formula	C₃₉H₆₂O₁₀
MW	690.91
InChIKey	RDCKZLUVIJMANP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	49
Number_Rings	4
Number_Bonds	114
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	10
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.39
logP	5.6204
PSA	156.66
MR	187.233
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-511.19396
PM7_Total_Energy_ev	-8583.20543
PM7_Electronic_Energy_ev	-104251.71476
PM7_Dipole_Debye	4.14793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.077
PM7_LUMO_Energy_ev	0.544
PM7_COSMO_Area_square_ang	643.65
PM7_COSMO_Volue_cubic_ang	893.35
PM7_Electron_Affinity_ev	-0.544
PM7_Ionization_Energy_ev	9.077
PM7_Energy_Gap_ev	9.621
PM7_Global_Hardness_ev	4.8105
PM7_Global_Softness_ev	0.20787859889824342
PM7_Chemical_Potential_ev	-4.2665
PM7_Electronigativity_ev	4.2665
PM7_Back_Donation_Energy_ev	-1.202625
PM7_Electrophilicity_ev	1.8920093805217753
OPENEYE_Name	~{O}1-[(2~{R},3~{R},5~{R},10~{S},12~{R},13~{R},14~{S},17~{R})-3-acetoxy-12-hydroxy-17-[(1~{R})-5-hydroxy-1,5-dimethyl-4-oxo-hexyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-2-yl] ~{O}5-methyl (3~{R})-3-hydroxy-3-methyl-pentanedioate
SMILES	C12=C(CC(C3(C1(CCC3C(C)CCC(=O)C(C)(C)O)C)C)O)C4(CC(C(C(C4CC2)(C)C)OC(=O)C)OC(=O)CC(C)(CC(=O)OC)O)C
Canonical_SMILES	COC(=O)C[C@](CC(=O)O[C@@H]1C[C@]2(C)C3=C(CC[C@H]2C([C@H]1OC(=O)C)(C)C)[C@]1([C@@]([C@@H](C3)O)(C)[C@H](CC1)[C@@H](CCC(=O)C(O)(C)C)C)C)(O)C
InChI	1/C39H62O10/c1-22(12-15-29(41)35(5,6)45)24-16-17-38(9)25-13-14-28-34(3,4)33(48-23(2)40)27(49-32(44)21-36(7,46)20-31(43)47-11)19-37(28,8)26(25)18-30(42)39(24,38)10/h22,24,27-28,30,33,42,45-46H,12-21H2,1-11H3
InChI_3D	1S/C39H62O10/c1-22(12-15-29(41)35(5,6)45)24-16-17-38(9)25-13-14-28-34(3,4)33(48-23(2)40)27(49-32(44)21-36(7,46)20-31(43)47-11)19-37(28,8)26(25)18-30(42)39(24,38)10/h22,24,27-28,30,33,42,45-46H,12-21H2,1-11H3/t22-,24-,27-,28+,30-,33+,36-,37-,38+,39+/m1/s1
AuxInfo	1/0/N:28,22,26,27,29,30,31,24,23,25,32,36,7,9,33,10,11,8,12,35,34,37,4,14,1,2,16,13,3,15,6,5,17,21,38,39,19,18,20,41,40,44,43,42,45,46,49,47,48/E:(3,4)(5,6)/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;s7;;s10;;s9;s10;s8;s12;s16;s1s11;s2s12s13;s14s15s18;s13s17;s4;s18;s19;s20;s21;s21;;;;;;s3;s5;s6;s33;s14s28s36;s3s29s30;s31s34s35;d3;d4;d5;d6;s15;s38;s39;s4s17;s5s16;s6s32;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s44;s45;s46;/rC:3.4759,1.0071,0;2.6012,1.5123,0;6.3847,6.2994,0;-1.3247,-1.1159,0;-1.6288,1.5948,0;-5.5666,.8925,0;3.4748,.0023,0;2.5967,2.5196,0;2.6037,-.4989,0;6.0928,2.5162,0;6.0915,1.5061,0;.8679,1.5135,0;1.7371,0,0;5.2187,3.0279,0;3.4743,3.0237,0;0,1.0056,0;;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;.8679,-.4977,0;-1.6648,-2.0563,0;4.605,.5421,0;2.6037,.5088,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;3.4464,5.1306,0;6.9852,5.0191,0;7.6651,6.9,0;-3.7733,2.2281,0;-6.8913,-.2234,0;5.6201,5.6549,0;-2.6132,1.4192,0;-4.5821,1.0681,0;4.8555,5.0105,0;4.0908,4.366,0;7.3251,5.9595,0;-3.5977,1.2437,0;6.2089,7.2839,0;-1.9689,-.3511,0;-1.2886,2.5352,0;-6.2109,1.6573,0;2.3515,4.366,0;8.2656,5.6196,0;-3.4221,.2592,0;-.3402,-.9404,0;-.9845,.83,0;-5.9068,-.0479,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;.5458,1.8959,0;1.19,1.8959,0;1.3044,.2505,0;5.5408,3.4103,0;3.796,3.4064,0;-.1728,1.4748,0;-.4925,.0863,0;-1.1947,-2.2264,0;-2.135,-1.8862,0;-1.8349,-2.5265,0;4.1219,.4134,0;5.0882,.6707,0;4.7337,.0589,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;6.515,5.189,0;7.4554,4.8491,0;6.8152,4.5488,0;8.1353,6.73,0;7.1949,7.0699,0;7.835,7.3702,0;-3.281,2.3159,0;-4.2655,2.1403,0;-3.861,2.7204,0;-6.8035,-.7157,0;-6.9791,.2688,0;-7.3835,-.3112,0;5.2978,6.0373,0;5.9423,5.2726,0;-2.5254,.927,0;-2.701,1.9115,0;-4.6699,1.5603,0;-4.4944,.5759,0;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;1.859,4.28,0;8.3535,5.1274,0;-2.9519,.0891,0;
Duplicates	CHEMBL5193607
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193607.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193607.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193607.sdf