CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14678 (11968)

Formula C₂₇H₃₈O₃

MW 410.6

InChIKey APTGJECXMIKIET-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 6

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.18

logP 6.0138

PSA 43.37

MR 122.398

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.37688

PM7_Total_Energy_ev -4715.58271

PM7_Electronic_Energy_ev -43997.0915

PM7_Dipole_Debye 5.0549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.803

PM7_LUMO_Energy_ev -0.03

PM7_COSMO_Area_square_ang 454.87

PM7_COSMO_Volue_cubic_ang 545.31

PM7_Electron_Affinity_ev 0.03

PM7_Ionization_Energy_ev 9.803

PM7_Energy_Gap_ev 9.773

PM7_Global_Hardness_ev 4.8865

PM7_Global_Softness_ev 0.20464545175483476

PM7_Chemical_Potential_ev -4.9165

PM7_Electronigativity_ev 4.9165

PM7_Back_Donation_Energy_ev -1.221625

PM7_Electrophilicity_ev 2.4733420904532895

OPENEYE_Name [(8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate

SMILES C#CC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC43)C)OC(=O)CCCCCC

Canonical_SMILES CCCCCCC(=O)O[C@@]1(C#C)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12

InChI 1/C27H38O3/c1-4-6-7-8-9-25(29)30-27(5-2)17-15-24-23-12-10-19-18-20(28)11-13-21(19)22(23)14-16-26(24,27)3/h2,18,21-24H,4,6-17H2,1,3H3

InChI_3D 1S/C27H38O3/c1-4-6-7-8-9-25(29)30-27(5-2)17-15-24-23-12-10-19-18-20(28)11-13-21(19)22(23)14-16-26(24,27)3/h2,18,21-24H,4,6-17H2,1,3H3/t21-,22+,23+,24-,26-,27-/m0/s1

AuxInfo 1/0/N:22,1,21,24,2,26,27,25,23,7,8,9,10,12,11,14,13,3,4,5,15,17,16,18,6,20,19,28,29,30/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s4;s5;s7;s8;;;s11;s12;s4s10;s9;s12s15s16;s11s16;s2s13;s14s18s19;s20;;s6;s22;s23;s24;s25s26;d5;d6;s6s19;s1;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:3.4464,5.1306,0;4.0908,4.366,0;.8679,-.4977,0;1.7371,0,0;;5.5227,4.7331,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;9.3881,9.322,0;6.1669,5.4979,0;8.7439,8.5572,0;6.8112,6.2627,0;8.0997,7.7924,0;7.4554,7.0275,0;-.8653,-.5013,0;4.5382,4.9086,0;5.8629,3.7927,0;3.1241,5.5129,0;.8677,-.9977,0;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;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;1.3022,.7566,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;9.7706,8.9999,0;9.0057,9.6441,0;9.7103,9.7044,0;6.5494,5.1758,0;5.7845,5.82,0;8.3615,8.8793,0;9.1263,8.2351,0;7.1936,5.9406,0;6.4288,6.5848,0;7.7173,8.1145,0;8.4821,7.4702,0;7.8378,6.7054,0;7.073,7.3497,0;

Duplicates DB14678

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14678.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14678.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14678.sdf

Formula	C₂₇H₃₈O₃
MW	410.6
InChIKey	APTGJECXMIKIET-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	6
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.18
logP	6.0138
PSA	43.37
MR	122.398
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.37688
PM7_Total_Energy_ev	-4715.58271
PM7_Electronic_Energy_ev	-43997.0915
PM7_Dipole_Debye	5.0549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.803
PM7_LUMO_Energy_ev	-0.03
PM7_COSMO_Area_square_ang	454.87
PM7_COSMO_Volue_cubic_ang	545.31
PM7_Electron_Affinity_ev	0.03
PM7_Ionization_Energy_ev	9.803
PM7_Energy_Gap_ev	9.773
PM7_Global_Hardness_ev	4.8865
PM7_Global_Softness_ev	0.20464545175483476
PM7_Chemical_Potential_ev	-4.9165
PM7_Electronigativity_ev	4.9165
PM7_Back_Donation_Energy_ev	-1.221625
PM7_Electrophilicity_ev	2.4733420904532895
OPENEYE_Name	[(8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate
SMILES	C#CC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC43)C)OC(=O)CCCCCC
Canonical_SMILES	CCCCCCC(=O)O[C@@]1(C#C)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12
InChI	1/C27H38O3/c1-4-6-7-8-9-25(29)30-27(5-2)17-15-24-23-12-10-19-18-20(28)11-13-21(19)22(23)14-16-26(24,27)3/h2,18,21-24H,4,6-17H2,1,3H3
InChI_3D	1S/C27H38O3/c1-4-6-7-8-9-25(29)30-27(5-2)17-15-24-23-12-10-19-18-20(28)11-13-21(19)22(23)14-16-26(24,27)3/h2,18,21-24H,4,6-17H2,1,3H3/t21-,22+,23+,24-,26-,27-/m0/s1
AuxInfo	1/0/N:22,1,21,24,2,26,27,25,23,7,8,9,10,12,11,14,13,3,4,5,15,17,16,18,6,20,19,28,29,30/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s4;s5;s7;s8;;;s11;s12;s4s10;s9;s12s15s16;s11s16;s2s13;s14s18s19;s20;;s6;s22;s23;s24;s25s26;d5;d6;s6s19;s1;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:3.4464,5.1306,0;4.0908,4.366,0;.8679,-.4977,0;1.7371,0,0;;5.5227,4.7331,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;9.3881,9.322,0;6.1669,5.4979,0;8.7439,8.5572,0;6.8112,6.2627,0;8.0997,7.7924,0;7.4554,7.0275,0;-.8653,-.5013,0;4.5382,4.9086,0;5.8629,3.7927,0;3.1241,5.5129,0;.8677,-.9977,0;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;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;1.3022,.7566,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;9.7706,8.9999,0;9.0057,9.6441,0;9.7103,9.7044,0;6.5494,5.1758,0;5.7845,5.82,0;8.3615,8.8793,0;9.1263,8.2351,0;7.1936,5.9406,0;6.4288,6.5848,0;7.7173,8.1145,0;8.4821,7.4702,0;7.8378,6.7054,0;7.073,7.3497,0;
Duplicates	DB14678
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14678.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14678.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14678.sdf