CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14679 (11969)

Formula C₂₇H₃₆O₃

MW 408.58

InChIKey FLGJKPPXEKYCBY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.98

logP 5.9472

PSA 35.53

MR 120.695

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.95694

PM7_Total_Energy_ev -4687.65422

PM7_Electronic_Energy_ev -44339.21572

PM7_Dipole_Debye 4.2315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.393

PM7_LUMO_Energy_ev 0.478

PM7_COSMO_Area_square_ang 430.84

PM7_COSMO_Volue_cubic_ang 534.55

PM7_Electron_Affinity_ev -0.478

PM7_Ionization_Energy_ev 8.393

PM7_Energy_Gap_ev 8.871

PM7_Global_Hardness_ev 4.4355

PM7_Global_Softness_ev 0.2254537256228159

PM7_Chemical_Potential_ev -3.9575

PM7_Electronigativity_ev 3.9575

PM7_Back_Donation_Energy_ev -1.108875

PM7_Electrophilicity_ev 1.7655062845226017

OPENEYE_Name [(8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-3-(cyclopentoxy)-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] acetate

SMILES C#CC1(CCC2C1(CCC3C2CC=C4C3CCC(=C4)OC5CCCC5)C)OC(=O)C

Canonical_SMILES C#C[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@@H]1CCC(=C2)OC1CCCC1)OC(=O)C

InChI 1/C27H36O3/c1-4-27(30-18(2)28)16-14-25-24-11-9-19-17-21(29-20-7-5-6-8-20)10-12-22(19)23(24)13-15-26(25,27)3/h1,9,17,20,22-25H,5-8,10-16H2,2-3H3

InChI_3D 1S/C27H36O3/c1-4-27(30-18(2)28)16-14-25-24-11-9-19-17-21(29-20-7-5-6-8-20)10-12-22(19)23(24)13-15-26(25,27)3/h1,9,17,20,22-25H,5-8,10-16H2,2-3H3/t22-,23+,24+,25-,26-,27-/m0/s1

AuxInfo 1/0/N:1,26,27,2,11,12,15,16,4,9,8,10,14,13,18,17,3,7,5,23,6,19,21,20,22,25,24,28,29,30/E:(5,6)(7,8)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s3d4;d3;;s4;s6;s9;;s11;;;s11;s12;s13;s14;s5s10;s8;s14s19s20;s13s20;s15s16;s2s17;s18s22s24;s7;s25;d7;s6s23;s7s24;s1;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;/rC:3.4464,5.1306,0;4.0908,4.366,0;.8679,-.4977,0;2.6037,-.4989,0;1.7371,0,0;;6.0059,5.3067,0;3.4748,.0023,0;0,1.0056,0;.8679,1.5135,0;-2.2626,-3.0618,0;-1.5184,-3.7322,0;6.0915,1.5061,0;2.5967,2.5196,0;-1.8572,-2.1462,0;-.6494,-3.2285,0;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;-.8627,-2.2513,0;5.2187,3.0279,0;4.349,2.5184,0;6.6501,6.0715,0;5.2163,2.0206,0;5.0214,5.4822,0;-.8653,-.5013,0;6.3461,4.3663,0;3.1241,5.5129,0;.8677,-.9977,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;-2.5563,-3.4665,0;-2.696,-2.8124,0;-1.2241,-4.1364,0;-1.8898,-4.0669,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;-2.3329,-1.9922,0;-1.7534,-1.6571,0;-.1745,-3.072,0;-.4446,-3.6847,0;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;-.3657,-2.1973,0;6.2677,6.3936,0;7.0325,5.7494,0;6.9722,6.4539,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;

Duplicates DB14679

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14679.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14679.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14679.sdf

Formula	C₂₇H₃₆O₃
MW	408.58
InChIKey	FLGJKPPXEKYCBY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.98
logP	5.9472
PSA	35.53
MR	120.695
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.95694
PM7_Total_Energy_ev	-4687.65422
PM7_Electronic_Energy_ev	-44339.21572
PM7_Dipole_Debye	4.2315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.393
PM7_LUMO_Energy_ev	0.478
PM7_COSMO_Area_square_ang	430.84
PM7_COSMO_Volue_cubic_ang	534.55
PM7_Electron_Affinity_ev	-0.478
PM7_Ionization_Energy_ev	8.393
PM7_Energy_Gap_ev	8.871
PM7_Global_Hardness_ev	4.4355
PM7_Global_Softness_ev	0.2254537256228159
PM7_Chemical_Potential_ev	-3.9575
PM7_Electronigativity_ev	3.9575
PM7_Back_Donation_Energy_ev	-1.108875
PM7_Electrophilicity_ev	1.7655062845226017
OPENEYE_Name	[(8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-3-(cyclopentoxy)-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] acetate
SMILES	C#CC1(CCC2C1(CCC3C2CC=C4C3CCC(=C4)OC5CCCC5)C)OC(=O)C
Canonical_SMILES	C#C[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@@H]1CCC(=C2)OC1CCCC1)OC(=O)C
InChI	1/C27H36O3/c1-4-27(30-18(2)28)16-14-25-24-11-9-19-17-21(29-20-7-5-6-8-20)10-12-22(19)23(24)13-15-26(25,27)3/h1,9,17,20,22-25H,5-8,10-16H2,2-3H3
InChI_3D	1S/C27H36O3/c1-4-27(30-18(2)28)16-14-25-24-11-9-19-17-21(29-20-7-5-6-8-20)10-12-22(19)23(24)13-15-26(25,27)3/h1,9,17,20,22-25H,5-8,10-16H2,2-3H3/t22-,23+,24+,25-,26-,27-/m0/s1
AuxInfo	1/0/N:1,26,27,2,11,12,15,16,4,9,8,10,14,13,18,17,3,7,5,23,6,19,21,20,22,25,24,28,29,30/E:(5,6)(7,8)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s3d4;d3;;s4;s6;s9;;s11;;;s11;s12;s13;s14;s5s10;s8;s14s19s20;s13s20;s15s16;s2s17;s18s22s24;s7;s25;d7;s6s23;s7s24;s1;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;/rC:3.4464,5.1306,0;4.0908,4.366,0;.8679,-.4977,0;2.6037,-.4989,0;1.7371,0,0;;6.0059,5.3067,0;3.4748,.0023,0;0,1.0056,0;.8679,1.5135,0;-2.2626,-3.0618,0;-1.5184,-3.7322,0;6.0915,1.5061,0;2.5967,2.5196,0;-1.8572,-2.1462,0;-.6494,-3.2285,0;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;-.8627,-2.2513,0;5.2187,3.0279,0;4.349,2.5184,0;6.6501,6.0715,0;5.2163,2.0206,0;5.0214,5.4822,0;-.8653,-.5013,0;6.3461,4.3663,0;3.1241,5.5129,0;.8677,-.9977,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;-2.5563,-3.4665,0;-2.696,-2.8124,0;-1.2241,-4.1364,0;-1.8898,-4.0669,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;-2.3329,-1.9922,0;-1.7534,-1.6571,0;-.1745,-3.072,0;-.4446,-3.6847,0;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;-.3657,-2.1973,0;6.2677,6.3936,0;7.0325,5.7494,0;6.9722,6.4539,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;
Duplicates	DB14679
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14679.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14679.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14679.sdf