CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00896 (1034)

Formula C₂₄H₃₄O₃

MW 370.53

InChIKey QTTRZHGPGKRAFB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.81

logP 4.4965

PSA 54.37

MR 108.86

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.38467

PM7_Total_Energy_ev -4293.1981

PM7_Electronic_Energy_ev -41056.33626

PM7_Dipole_Debye 3.73365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.81

PM7_LUMO_Energy_ev -0.464

PM7_COSMO_Area_square_ang 369.33

PM7_COSMO_Volue_cubic_ang 479.44

PM7_Electron_Affinity_ev 0.464

PM7_Ionization_Energy_ev 9.81

PM7_Energy_Gap_ev 9.346

PM7_Global_Hardness_ev 4.673

PM7_Global_Softness_ev 0.2139952921035737

PM7_Chemical_Potential_ev -5.137

PM7_Electronigativity_ev 5.137

PM7_Back_Donation_Energy_ev -1.16825

PM7_Electrophilicity_ev 2.8235361652043656

OPENEYE_Name (8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},16~{R},17~{S})-11-hydroxy-10,13,16,17-tetramethyl-17-propanoyl-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-3-one

SMILES C1=CC2(C(=CC1=O)CCC3C2C(CC4(C3CC(C4(C(=O)CC)C)C)C)O)C

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

InChI 1/C24H34O3/c1-6-20(27)24(5)14(2)11-18-17-8-7-15-12-16(25)9-10-22(15,3)21(17)19(26)13-23(18,24)4/h9-10,12,14,17-19,21,26H,6-8,11,13H2,1-5H3

InChI_3D 1S/C24H34O3/c1-6-20(27)24(5)14(2)11-18-17-8-7-15-12-16(25)9-10-22(15,3)21(17)19(26)13-23(18,24)4/h9-10,12,14,17-19,21,26H,6-8,11,13H2,1-5H3/t14-,17+,18+,19+,21-,22+,23+,24-/m1/s1

AuxInfo 1/0/N:23,19,20,22,21,24,7,8,1,3,9,2,10,14,4,5,11,12,15,6,13,16,18,17,25,27,26/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;s4;s7;;;s8;s9s11;s11;s9;s10s13;s3s4s13;s6s14;s10s12s17;s14;s16;s17;s18;;s6s23;d5;d6;s15;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s27;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;4.0908,4.366,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;6.0928,2.5162,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;7.8153,2.2074,0;.8686,.5076,0;6.3461,4.3663,0;5.2163,2.0206,0;4.7707,6.2469,0;4.4308,5.3064,0;-.8653,-.5013,0;3.1064,4.1901,0;1.9981,4.1641,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;6.2659,2.9853,0;2.1045,2.4317,0;7.9036,2.6995,0;8.3075,2.1191,0;7.7271,1.7152,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.9637,4.6885,0;6.7285,4.0442,0;6.6682,4.7488,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;4.3005,6.4168,0;5.2409,6.0769,0;4.9407,6.7171,0;3.9606,5.4764,0;4.901,5.1365,0;1.5057,4.2509,0;

Duplicates DB00896

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00896.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00896.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00896.sdf

Formula	C₂₄H₃₄O₃
MW	370.53
InChIKey	QTTRZHGPGKRAFB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.81
logP	4.4965
PSA	54.37
MR	108.86
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.38467
PM7_Total_Energy_ev	-4293.1981
PM7_Electronic_Energy_ev	-41056.33626
PM7_Dipole_Debye	3.73365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.81
PM7_LUMO_Energy_ev	-0.464
PM7_COSMO_Area_square_ang	369.33
PM7_COSMO_Volue_cubic_ang	479.44
PM7_Electron_Affinity_ev	0.464
PM7_Ionization_Energy_ev	9.81
PM7_Energy_Gap_ev	9.346
PM7_Global_Hardness_ev	4.673
PM7_Global_Softness_ev	0.2139952921035737
PM7_Chemical_Potential_ev	-5.137
PM7_Electronigativity_ev	5.137
PM7_Back_Donation_Energy_ev	-1.16825
PM7_Electrophilicity_ev	2.8235361652043656
OPENEYE_Name	(8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},16~{R},17~{S})-11-hydroxy-10,13,16,17-tetramethyl-17-propanoyl-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-3-one
SMILES	C1=CC2(C(=CC1=O)CCC3C2C(CC4(C3CC(C4(C(=O)CC)C)C)C)O)C
Canonical_SMILES	CCC(=O)[C@@]1(C)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
InChI	1/C24H34O3/c1-6-20(27)24(5)14(2)11-18-17-8-7-15-12-16(25)9-10-22(15,3)21(17)19(26)13-23(18,24)4/h9-10,12,14,17-19,21,26H,6-8,11,13H2,1-5H3
InChI_3D	1S/C24H34O3/c1-6-20(27)24(5)14(2)11-18-17-8-7-15-12-16(25)9-10-22(15,3)21(17)19(26)13-23(18,24)4/h9-10,12,14,17-19,21,26H,6-8,11,13H2,1-5H3/t14-,17+,18+,19+,21-,22+,23+,24-/m1/s1
AuxInfo	1/0/N:23,19,20,22,21,24,7,8,1,3,9,2,10,14,4,5,11,12,15,6,13,16,18,17,25,27,26/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;s4;s7;;;s8;s9s11;s11;s9;s10s13;s3s4s13;s6s14;s10s12s17;s14;s16;s17;s18;;s6s23;d5;d6;s15;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s27;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;4.0908,4.366,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;6.0928,2.5162,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;7.8153,2.2074,0;.8686,.5076,0;6.3461,4.3663,0;5.2163,2.0206,0;4.7707,6.2469,0;4.4308,5.3064,0;-.8653,-.5013,0;3.1064,4.1901,0;1.9981,4.1641,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;6.2659,2.9853,0;2.1045,2.4317,0;7.9036,2.6995,0;8.3075,2.1191,0;7.7271,1.7152,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.9637,4.6885,0;6.7285,4.0442,0;6.6682,4.7488,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;4.3005,6.4168,0;5.2409,6.0769,0;4.9407,6.7171,0;3.9606,5.4764,0;4.901,5.1365,0;1.5057,4.2509,0;
Duplicates	DB00896
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00896.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00896.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00896.sdf