CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13981 (11737)

Formula C₂₃H₃₀O₄

MW 370.49

InChIKey IIVBFTNIGYRNQY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 6

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 3.11

logP 4.1852

PSA 60.44

MR 104.734

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.2409

PM7_Total_Energy_ev -4412.13565

PM7_Electronic_Energy_ev -39745.09389

PM7_Dipole_Debye 1.8882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.402

PM7_LUMO_Energy_ev -0.593

PM7_COSMO_Area_square_ang 369.35

PM7_COSMO_Volue_cubic_ang 464.17

PM7_Electron_Affinity_ev 0.593

PM7_Ionization_Energy_ev 9.402

PM7_Energy_Gap_ev 8.809

PM7_Global_Hardness_ev 4.4045

PM7_Global_Softness_ev 0.22704052673402203

PM7_Chemical_Potential_ev -4.9975

PM7_Electronigativity_ev 4.9975

PM7_Back_Donation_Energy_ev -1.101125

PM7_Electrophilicity_ev 2.835169287092746

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

SMILES C1=C2C(=CC3C(C2CCC1=O)CCC4(C3CCC4(C(=O)C)OC(=O)C)C)C

Canonical_SMILES CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=C(C2=CC(=O)CC[C@H]12)C)C(=O)C

InChI 1/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h11-12,17-18,20-21H,5-10H2,1-4H3

InChI_3D 1S/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h11-12,17-18,20-21H,5-10H2,1-4H3/t17-,18-,20-,21+,22+,23+/m1/s1

AuxInfo 1/0/N:20,21,22,23,8,9,11,10,13,12,2,1,4,6,7,5,15,16,3,14,17,19,18,25,26,24,27/rA:57cCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;;;s5;s8;;;s10;s11;s2;s3s9;s11s14s15;s10s14;s6s12;s13s17s18;s4;s6;s7;s19;d5;d6;d7;s7s18;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:.8679,-.4977,0;3.4748,.0023,0;1.7371,0,0;2.6037,-.4989,0;;5.8629,3.7927,0;4.4308,5.3064,0;0,1.0056,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;1.7358,1.0056,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;2.6036,-1.4989,0;6.8474,3.6172,0;3.7863,6.071,0;5.2163,2.0206,0;-.8653,-.5013,0;5.5227,4.7331,0;5.4152,5.4823,0;4.0908,4.366,0;.8677,-.9977,0;3.9075,-.2483,0;-.4922,.9178,0;-.1728,1.4748,0;.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;3.4764,1.5071,0;1.3022,.7566,0;2.6027,1.0123,0;4.4764,1.0252,0;2.1036,-1.4988,0;3.1036,-1.499,0;2.6035,-1.9989,0;6.9352,4.1094,0;6.7597,3.125,0;7.3397,3.5294,0;4.1686,6.3933,0;3.404,5.7488,0;3.464,6.4534,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;

Duplicates DB13981

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13981.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13981.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13981.sdf

Formula	C₂₃H₃₀O₄
MW	370.49
InChIKey	IIVBFTNIGYRNQY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	6
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	3.11
logP	4.1852
PSA	60.44
MR	104.734
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.2409
PM7_Total_Energy_ev	-4412.13565
PM7_Electronic_Energy_ev	-39745.09389
PM7_Dipole_Debye	1.8882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.402
PM7_LUMO_Energy_ev	-0.593
PM7_COSMO_Area_square_ang	369.35
PM7_COSMO_Volue_cubic_ang	464.17
PM7_Electron_Affinity_ev	0.593
PM7_Ionization_Energy_ev	9.402
PM7_Energy_Gap_ev	8.809
PM7_Global_Hardness_ev	4.4045
PM7_Global_Softness_ev	0.22704052673402203
PM7_Chemical_Potential_ev	-4.9975
PM7_Electronigativity_ev	4.9975
PM7_Back_Donation_Energy_ev	-1.101125
PM7_Electrophilicity_ev	2.835169287092746
OPENEYE_Name	[(8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-17-acetyl-6,13-dimethyl-3-oxo-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILES	C1=C2C(=CC3C(C2CCC1=O)CCC4(C3CCC4(C(=O)C)OC(=O)C)C)C
Canonical_SMILES	CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=C(C2=CC(=O)CC[C@H]12)C)C(=O)C
InChI	1/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h11-12,17-18,20-21H,5-10H2,1-4H3
InChI_3D	1S/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h11-12,17-18,20-21H,5-10H2,1-4H3/t17-,18-,20-,21+,22+,23+/m1/s1
AuxInfo	1/0/N:20,21,22,23,8,9,11,10,13,12,2,1,4,6,7,5,15,16,3,14,17,19,18,25,26,24,27/rA:57cCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;;;s5;s8;;;s10;s11;s2;s3s9;s11s14s15;s10s14;s6s12;s13s17s18;s4;s6;s7;s19;d5;d6;d7;s7s18;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:.8679,-.4977,0;3.4748,.0023,0;1.7371,0,0;2.6037,-.4989,0;;5.8629,3.7927,0;4.4308,5.3064,0;0,1.0056,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;1.7358,1.0056,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;2.6036,-1.4989,0;6.8474,3.6172,0;3.7863,6.071,0;5.2163,2.0206,0;-.8653,-.5013,0;5.5227,4.7331,0;5.4152,5.4823,0;4.0908,4.366,0;.8677,-.9977,0;3.9075,-.2483,0;-.4922,.9178,0;-.1728,1.4748,0;.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;3.4764,1.5071,0;1.3022,.7566,0;2.6027,1.0123,0;4.4764,1.0252,0;2.1036,-1.4988,0;3.1036,-1.499,0;2.6035,-1.9989,0;6.9352,4.1094,0;6.7597,3.125,0;7.3397,3.5294,0;4.1686,6.3933,0;3.404,5.7488,0;3.464,6.4534,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;
Duplicates	DB13981
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13981.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13981.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13981.sdf