CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02703 (2981)

Formula C₃₁H₄₈O₆

MW 516.72

InChIKey IECPWNUMDGFDKC-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 88

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.08

logP 5.6661

PSA 104.06

MR 146.327

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.40126

PM7_Total_Energy_ev -6228.86093

PM7_Electronic_Energy_ev -68775.15774

PM7_Dipole_Debye 5.2885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.446

PM7_LUMO_Energy_ev 0.173

PM7_COSMO_Area_square_ang 505.92

PM7_COSMO_Volue_cubic_ang 669.2

PM7_Electron_Affinity_ev -0.173

PM7_Ionization_Energy_ev 9.446

PM7_Energy_Gap_ev 9.619

PM7_Global_Hardness_ev 4.8095

PM7_Global_Softness_ev 0.20792182139515542

PM7_Chemical_Potential_ev -4.6365

PM7_Electronigativity_ev 4.6365

PM7_Back_Donation_Energy_ev -1.202375

PM7_Electrophilicity_ev 2.234861446096268

OPENEYE_Name (2~{Z})-2-[(3~{R},4~{S},5~{S},8~{S},9~{S},10~{S},11~{R},13~{R},14~{S},16~{S})-16-acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-ylidene]-6-methyl-hept-5-enoic acid

SMILES C1(=C(C(=O)O)CCC=C(C)C)C2CC(C3C4(CCC(C(C4CCC3(C2(CC1OC(=O)C)C)C)C)O)C)O

Canonical_SMILES CC(=O)O[C@H]1C[C@]2([C@H](/C/1=C(/C(=O)O)CCC=C(C)C)C[C@H]([C@@H]1[C@]2(C)CC[C@@H]2[C@]1(C)CC[C@H]([C@H]2C)O)O)C

InChI 1/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/f/h35H

InChI_3D 1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1

AuxInfo 1/1/N:23,24,26,25,27,28,29,30,2,31,7,8,10,9,11,12,4,17,6,3,15,13,18,19,14,1,16,5,20,21,22,33,35,36,32,34,37/E:(1,2)(35,36)/F:23,24,26,25,27,28,29,30,2,31,7,8,10,9,11,12,4,17,6,3,15,13,18,19,14,1,16,5,20,21,22,33,35,36,34,32,37/E:(1,2)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;d2;s3;;;;s7;s8;;;s1s11;s1s12;s7;;s15;s8s17;s11s16;s10s15s16;s9s16;s12s13s21;s4;s4;s6;s17;s20;s21;s22;s2;s3s30;d5;d6;s5;s18;s19;s6s14;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s34;s35;s36;/rC:5.2187,3.0279,0;2.6201,6.2775,0;5.2184,4.7779,0;1.7542,5.7773,0;6.0844,5.278,0;7.4246,3.6236,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;3.4743,3.0237,0;6.0915,1.5061,0;4.349,2.5184,0;6.0928,2.5162,0;1.7371,0,0;2.6012,1.5123,0;.8679,-.4977,0;;2.5967,2.5196,0;1.7358,1.0056,0;3.4759,1.0071,0;4.3477,1.5084,0;.8881,6.2772,0;1.7543,4.7773,0;8.0639,2.8547,0;1.9909,-1.8399,0;2.6037,.5088,0;3.4769,2.0071,0;4.605,.5421,0;3.4862,5.7776,0;4.3523,5.2778,0;6.9505,4.7782,0;7.7707,4.5618,0;6.0842,6.278,0;-.5953,-1.6456,0;1.6123,2.3437,0;6.439,3.4544,0;2.62,6.7775,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5054,0;6.0908,1.0061,0;4.7826,2.2695,0;6.585,2.428,0;1.3044,.2505,0;2.1669,1.76,0;.5468,-.881,0;-.4925,.0863,0;2.4257,2.9894,0;1.138,6.7103,0;.6381,5.8441,0;.455,6.5271,0;1.2543,4.7773,0;2.2543,4.7774,0;1.7544,4.2773,0;8.4484,3.1744,0;7.6795,2.5351,0;8.3836,2.4703,0;2.3744,-1.519,0;1.6074,-2.1607,0;2.3117,-2.2233,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;2.9769,2.0076,0;3.9769,2.0066,0;3.4773,2.5071,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;3.7361,6.2107,0;3.2363,5.3446,0;4.6022,5.7108,0;4.1024,4.8447,0;6.5172,6.5281,0;-1.0876,-1.7334,0;1.29,2.726,0;

Duplicates DB02703

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02703.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02703.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02703.sdf

Formula	C₃₁H₄₈O₆
MW	516.72
InChIKey	IECPWNUMDGFDKC-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	88
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.08
logP	5.6661
PSA	104.06
MR	146.327
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.40126
PM7_Total_Energy_ev	-6228.86093
PM7_Electronic_Energy_ev	-68775.15774
PM7_Dipole_Debye	5.2885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.446
PM7_LUMO_Energy_ev	0.173
PM7_COSMO_Area_square_ang	505.92
PM7_COSMO_Volue_cubic_ang	669.2
PM7_Electron_Affinity_ev	-0.173
PM7_Ionization_Energy_ev	9.446
PM7_Energy_Gap_ev	9.619
PM7_Global_Hardness_ev	4.8095
PM7_Global_Softness_ev	0.20792182139515542
PM7_Chemical_Potential_ev	-4.6365
PM7_Electronigativity_ev	4.6365
PM7_Back_Donation_Energy_ev	-1.202375
PM7_Electrophilicity_ev	2.234861446096268
OPENEYE_Name	(2~{Z})-2-[(3~{R},4~{S},5~{S},8~{S},9~{S},10~{S},11~{R},13~{R},14~{S},16~{S})-16-acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-ylidene]-6-methyl-hept-5-enoic acid
SMILES	C1(=C(C(=O)O)CCC=C(C)C)C2CC(C3C4(CCC(C(C4CCC3(C2(CC1OC(=O)C)C)C)C)O)C)O
Canonical_SMILES	CC(=O)O[C@H]1C[C@]2([C@H](/C/1=C(/C(=O)O)CCC=C(C)C)C[C@H]([C@@H]1[C@]2(C)CC[C@@H]2[C@]1(C)CC[C@H]([C@H]2C)O)O)C
InChI	1/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/f/h35H
InChI_3D	1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1
AuxInfo	1/1/N:23,24,26,25,27,28,29,30,2,31,7,8,10,9,11,12,4,17,6,3,15,13,18,19,14,1,16,5,20,21,22,33,35,36,32,34,37/E:(1,2)(35,36)/F:23,24,26,25,27,28,29,30,2,31,7,8,10,9,11,12,4,17,6,3,15,13,18,19,14,1,16,5,20,21,22,33,35,36,34,32,37/E:(1,2)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;d2;s3;;;;s7;s8;;;s1s11;s1s12;s7;;s15;s8s17;s11s16;s10s15s16;s9s16;s12s13s21;s4;s4;s6;s17;s20;s21;s22;s2;s3s30;d5;d6;s5;s18;s19;s6s14;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s34;s35;s36;/rC:5.2187,3.0279,0;2.6201,6.2775,0;5.2184,4.7779,0;1.7542,5.7773,0;6.0844,5.278,0;7.4246,3.6236,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;3.4743,3.0237,0;6.0915,1.5061,0;4.349,2.5184,0;6.0928,2.5162,0;1.7371,0,0;2.6012,1.5123,0;.8679,-.4977,0;;2.5967,2.5196,0;1.7358,1.0056,0;3.4759,1.0071,0;4.3477,1.5084,0;.8881,6.2772,0;1.7543,4.7773,0;8.0639,2.8547,0;1.9909,-1.8399,0;2.6037,.5088,0;3.4769,2.0071,0;4.605,.5421,0;3.4862,5.7776,0;4.3523,5.2778,0;6.9505,4.7782,0;7.7707,4.5618,0;6.0842,6.278,0;-.5953,-1.6456,0;1.6123,2.3437,0;6.439,3.4544,0;2.62,6.7775,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5054,0;6.0908,1.0061,0;4.7826,2.2695,0;6.585,2.428,0;1.3044,.2505,0;2.1669,1.76,0;.5468,-.881,0;-.4925,.0863,0;2.4257,2.9894,0;1.138,6.7103,0;.6381,5.8441,0;.455,6.5271,0;1.2543,4.7773,0;2.2543,4.7774,0;1.7544,4.2773,0;8.4484,3.1744,0;7.6795,2.5351,0;8.3836,2.4703,0;2.3744,-1.519,0;1.6074,-2.1607,0;2.3117,-2.2233,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;2.9769,2.0076,0;3.9769,2.0066,0;3.4773,2.5071,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;3.7361,6.2107,0;3.2363,5.3446,0;4.6022,5.7108,0;4.1024,4.8447,0;6.5172,6.5281,0;-1.0876,-1.7334,0;1.29,2.726,0;
Duplicates	DB02703
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02703.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02703.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02703.sdf