CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00603 (661)

Formula C₂₄H₃₄O₄

MW 386.53

InChIKey PSGAAPLEWMOORI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 65

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 4.05

logP 4.6552

PSA 60.44

MR 109.755

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.18457

PM7_Total_Energy_ev -4589.51074

PM7_Electronic_Energy_ev -43643.43081

PM7_Dipole_Debye 1.63647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.812

PM7_LUMO_Energy_ev -0.049

PM7_COSMO_Area_square_ang 381.36

PM7_COSMO_Volue_cubic_ang 495.8

PM7_Electron_Affinity_ev 0.049

PM7_Ionization_Energy_ev 9.812

PM7_Energy_Gap_ev 9.763

PM7_Global_Hardness_ev 4.8815

PM7_Global_Softness_ev 0.20485506504148315

PM7_Chemical_Potential_ev -4.9305

PM7_Electronigativity_ev 4.9305

PM7_Back_Donation_Energy_ev -1.220375

PM7_Electrophilicity_ev 2.489995928505582

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

SMILES C1=C2C(CC3C(C2(CCC1=O)C)CCC4(C3CCC4(C(=O)C)OC(=O)C)C)C

Canonical_SMILES O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C

InChI 1/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3

InChI_3D 1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1

AuxInfo 1/0/N:22,20,21,23,24,6,9,8,7,11,10,12,1,13,4,5,3,16,14,15,2,17,19,18,26,27,25,28/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s3;s6;;;s8;s9;;s2s12;s9;s8;s12s14s15;s2s7s14;s4s10;s11s15s18;s4;s5;s13;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;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.8679,-.4977,0;1.7371,0,0;;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;3.4748,.0023,0;2.6037,-.4989,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;6.8474,3.6172,0;3.7863,6.071,0;3.7278,-1.8401,0;.8686,.5076,0;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;-.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;3.9673,.0885,0;3.6452,-.4678,0;2.2824,-.882,0;2.6027,1.0123,0;4.4764,1.0252,0;3.4764,1.5071,0;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;3.3446,-2.1613,0;4.049,-2.2233,0;4.111,-1.519,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;

Duplicates DB00603

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00603.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00603.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00603.sdf

Formula	C₂₄H₃₄O₄
MW	386.53
InChIKey	PSGAAPLEWMOORI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	65
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	4.05
logP	4.6552
PSA	60.44
MR	109.755
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.18457
PM7_Total_Energy_ev	-4589.51074
PM7_Electronic_Energy_ev	-43643.43081
PM7_Dipole_Debye	1.63647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.812
PM7_LUMO_Energy_ev	-0.049
PM7_COSMO_Area_square_ang	381.36
PM7_COSMO_Volue_cubic_ang	495.8
PM7_Electron_Affinity_ev	0.049
PM7_Ionization_Energy_ev	9.812
PM7_Energy_Gap_ev	9.763
PM7_Global_Hardness_ev	4.8815
PM7_Global_Softness_ev	0.20485506504148315
PM7_Chemical_Potential_ev	-4.9305
PM7_Electronigativity_ev	4.9305
PM7_Back_Donation_Energy_ev	-1.220375
PM7_Electrophilicity_ev	2.489995928505582
OPENEYE_Name	[(6~{S},8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] acetate
SMILES	C1=C2C(CC3C(C2(CCC1=O)C)CCC4(C3CCC4(C(=O)C)OC(=O)C)C)C
Canonical_SMILES	O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C
InChI	1/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3
InChI_3D	1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1
AuxInfo	1/0/N:22,20,21,23,24,6,9,8,7,11,10,12,1,13,4,5,3,16,14,15,2,17,19,18,26,27,25,28/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s3;s6;;;s8;s9;;s2s12;s9;s8;s12s14s15;s2s7s14;s4s10;s11s15s18;s4;s5;s13;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;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.8679,-.4977,0;1.7371,0,0;;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;3.4748,.0023,0;2.6037,-.4989,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;6.8474,3.6172,0;3.7863,6.071,0;3.7278,-1.8401,0;.8686,.5076,0;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;-.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;3.9673,.0885,0;3.6452,-.4678,0;2.2824,-.882,0;2.6027,1.0123,0;4.4764,1.0252,0;3.4764,1.5071,0;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;3.3446,-2.1613,0;4.049,-2.2233,0;4.111,-1.519,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;
Duplicates	DB00603
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00603.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00603.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00603.sdf