CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11440 (9193)

Formula C₂₃H₃₂O₄

MW 372.5

InChIKey IWSXBCZCPVUWHT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 4.2651

PSA 60.44

MR 105.208

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.47665

PM7_Total_Energy_ev -4439.5066

PM7_Electronic_Energy_ev -41078.51071

PM7_Dipole_Debye 2.07561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.854

PM7_LUMO_Energy_ev -0.081

PM7_COSMO_Area_square_ang 367.97

PM7_COSMO_Volue_cubic_ang 472.91

PM7_Electron_Affinity_ev 0.081

PM7_Ionization_Energy_ev 9.854

PM7_Energy_Gap_ev 9.773

PM7_Global_Hardness_ev 4.8865

PM7_Global_Softness_ev 0.20464545175483476

PM7_Chemical_Potential_ev -4.9675

PM7_Electronigativity_ev 4.9675

PM7_Back_Donation_Energy_ev -1.221625

PM7_Electrophilicity_ev 2.524921339404482

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

SMILES C1=C2CCC3C4CCC(C4(CC(C3C2CCC1=O)C)C)(C(=O)C)OC(=O)C

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

InChI 1/C23H32O4/c1-13-12-22(4)20(9-10-23(22,14(2)24)27-15(3)25)19-7-5-16-11-17(26)6-8-18(16)21(13)19/h11,13,18-21H,5-10,12H2,1-4H3

InChI_3D 1S/C23H32O4/c1-13-12-22(4)20(9-10-23(22,14(2)24)27-15(3)25)19-7-5-16-11-17(26)6-8-18(16)21(13)19/h11,13,18-21H,5-10,12H2,1-4H3/t13-,18-,19-,20-,21+,22-,23-/m0/s1

AuxInfo 1/0/N:22,20,21,23,6,7,8,9,10,11,1,12,17,4,5,2,3,13,14,15,16,19,18,25,26,24,27/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s6;s7;;s10;;s2s9;s8;s10s14;s13s14;s12s16;s4s11;s12s15s18;s4;s5;s17;s19;d3;d4;d5;s5s18;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:.8679,-.4977,0;1.7371,0,0;;6.3461,4.3663,0;4.4308,5.3064,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7358,1.0056,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;2.5967,2.5196,0;5.2187,3.0279,0;4.349,2.5184,0;7.3306,4.1908,0;3.7863,6.071,0;2.2547,3.4593,0;5.2163,2.0206,0;-.8653,-.5013,0;6.0059,5.3067,0;5.4152,5.4823,0;4.0908,4.366,0;.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;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;4.4764,1.0252,0;2.6027,1.0123,0;2.1045,2.4317,0;7.2428,3.6986,0;7.4184,4.6831,0;7.8228,4.1031,0;4.1686,6.3933,0;3.404,5.7488,0;3.464,6.4534,0;1.7848,3.2883,0;2.0836,3.9291,0;2.7245,3.6303,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;

Duplicates DB11440

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11440.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11440.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11440.sdf

Formula	C₂₃H₃₂O₄
MW	372.5
InChIKey	IWSXBCZCPVUWHT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	4.2651
PSA	60.44
MR	105.208
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.47665
PM7_Total_Energy_ev	-4439.5066
PM7_Electronic_Energy_ev	-41078.51071
PM7_Dipole_Debye	2.07561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.854
PM7_LUMO_Energy_ev	-0.081
PM7_COSMO_Area_square_ang	367.97
PM7_COSMO_Volue_cubic_ang	472.91
PM7_Electron_Affinity_ev	0.081
PM7_Ionization_Energy_ev	9.854
PM7_Energy_Gap_ev	9.773
PM7_Global_Hardness_ev	4.8865
PM7_Global_Softness_ev	0.20464545175483476
PM7_Chemical_Potential_ev	-4.9675
PM7_Electronigativity_ev	4.9675
PM7_Back_Donation_Energy_ev	-1.221625
PM7_Electrophilicity_ev	2.524921339404482
OPENEYE_Name	[(8~{R},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-17-acetyl-11,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILES	C1=C2CCC3C4CCC(C4(CC(C3C2CCC1=O)C)C)(C(=O)C)OC(=O)C
Canonical_SMILES	CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](C)[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)C(=O)C
InChI	1/C23H32O4/c1-13-12-22(4)20(9-10-23(22,14(2)24)27-15(3)25)19-7-5-16-11-17(26)6-8-18(16)21(13)19/h11,13,18-21H,5-10,12H2,1-4H3
InChI_3D	1S/C23H32O4/c1-13-12-22(4)20(9-10-23(22,14(2)24)27-15(3)25)19-7-5-16-11-17(26)6-8-18(16)21(13)19/h11,13,18-21H,5-10,12H2,1-4H3/t13-,18-,19-,20-,21+,22-,23-/m0/s1
AuxInfo	1/0/N:22,20,21,23,6,7,8,9,10,11,1,12,17,4,5,2,3,13,14,15,16,19,18,25,26,24,27/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s6;s7;;s10;;s2s9;s8;s10s14;s13s14;s12s16;s4s11;s12s15s18;s4;s5;s17;s19;d3;d4;d5;s5s18;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:.8679,-.4977,0;1.7371,0,0;;6.3461,4.3663,0;4.4308,5.3064,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7358,1.0056,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;2.5967,2.5196,0;5.2187,3.0279,0;4.349,2.5184,0;7.3306,4.1908,0;3.7863,6.071,0;2.2547,3.4593,0;5.2163,2.0206,0;-.8653,-.5013,0;6.0059,5.3067,0;5.4152,5.4823,0;4.0908,4.366,0;.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;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;4.4764,1.0252,0;2.6027,1.0123,0;2.1045,2.4317,0;7.2428,3.6986,0;7.4184,4.6831,0;7.8228,4.1031,0;4.1686,6.3933,0;3.404,5.7488,0;3.464,6.4534,0;1.7848,3.2883,0;2.0836,3.9291,0;2.7245,3.6303,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;
Duplicates	DB11440
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11440.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11440.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11440.sdf