CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00823 (929)

Formula C₂₄H₃₂O₄

MW 384.51

InChIKey ONKUMRGIYFNPJW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.53

logP 4.4259

PSA 52.6

MR 109.062

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.10002

PM7_Total_Energy_ev -4561.25823

PM7_Electronic_Energy_ev -40795.19749

PM7_Dipole_Debye 3.18762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.522

PM7_LUMO_Energy_ev 0.817

PM7_COSMO_Area_square_ang 403.5

PM7_COSMO_Volue_cubic_ang 493.13

PM7_Electron_Affinity_ev -0.817

PM7_Ionization_Energy_ev 9.522

PM7_Energy_Gap_ev 10.339

PM7_Global_Hardness_ev 5.1695

PM7_Global_Softness_ev 0.19344230583228553

PM7_Chemical_Potential_ev -4.3525

PM7_Electronigativity_ev 4.3525

PM7_Back_Donation_Energy_ev -1.292375

PM7_Electrophilicity_ev 1.8323103056388432

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

SMILES C#CC1(CCC2C1(CCC3C2CCC4=CC(CCC43)OC(=O)C)C)OC(=O)C

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

InChI 1/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3

InChI_3D 1S/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3/t18-,19-,20+,21+,22-,23-,24-/m0/s1

AuxInfo 1/0/N:1,22,23,24,2,7,9,8,10,12,11,14,13,3,5,6,4,15,16,18,17,19,21,20,25,26,27,28/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;s4;s7;;s9;;;s11;s12;s3s9;s4s10;s8;s12s16s17;s11s17;s2s13;s14s19s20;s5;s6;s21;d5;d6;s5s15;s6s20;s1;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:3.4464,5.1306,0;4.0908,4.366,0;.8679,-.4977,0;1.7371,0,0;-1.627,-.594,0;6.0059,5.3067,0;2.6037,-.4989,0;3.4748,.0023,0;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;;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;-2.612,-.4213,0;6.6501,6.0715,0;5.2163,2.0206,0;-1.2841,-1.5333,0;5.0214,5.4822,0;-.985,.1727,0;6.3461,4.3663,0;3.1241,5.5129,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;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;-.1701,-.4702,0;1.3022,.7566,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;-2.6983,-.9138,0;-3.1045,-.335,0;-2.5256,.0712,0;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 DB00823

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00823.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00823.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00823.sdf

Formula	C₂₄H₃₂O₄
MW	384.51
InChIKey	ONKUMRGIYFNPJW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.53
logP	4.4259
PSA	52.6
MR	109.062
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.10002
PM7_Total_Energy_ev	-4561.25823
PM7_Electronic_Energy_ev	-40795.19749
PM7_Dipole_Debye	3.18762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.522
PM7_LUMO_Energy_ev	0.817
PM7_COSMO_Area_square_ang	403.5
PM7_COSMO_Volue_cubic_ang	493.13
PM7_Electron_Affinity_ev	-0.817
PM7_Ionization_Energy_ev	9.522
PM7_Energy_Gap_ev	10.339
PM7_Global_Hardness_ev	5.1695
PM7_Global_Softness_ev	0.19344230583228553
PM7_Chemical_Potential_ev	-4.3525
PM7_Electronigativity_ev	4.3525
PM7_Back_Donation_Energy_ev	-1.292375
PM7_Electrophilicity_ev	1.8323103056388432
OPENEYE_Name	[(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-17-acetoxy-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] acetate
SMILES	C#CC1(CCC2C1(CCC3C2CCC4=CC(CCC43)OC(=O)C)C)OC(=O)C
Canonical_SMILES	C#C[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C[C@H](CC[C@H]12)OC(=O)C)OC(=O)C
InChI	1/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3
InChI_3D	1S/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3/t18-,19-,20+,21+,22-,23-,24-/m0/s1
AuxInfo	1/0/N:1,22,23,24,2,7,9,8,10,12,11,14,13,3,5,6,4,15,16,18,17,19,21,20,25,26,27,28/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;s4;s7;;s9;;;s11;s12;s3s9;s4s10;s8;s12s16s17;s11s17;s2s13;s14s19s20;s5;s6;s21;d5;d6;s5s15;s6s20;s1;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:3.4464,5.1306,0;4.0908,4.366,0;.8679,-.4977,0;1.7371,0,0;-1.627,-.594,0;6.0059,5.3067,0;2.6037,-.4989,0;3.4748,.0023,0;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;;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;-2.612,-.4213,0;6.6501,6.0715,0;5.2163,2.0206,0;-1.2841,-1.5333,0;5.0214,5.4822,0;-.985,.1727,0;6.3461,4.3663,0;3.1241,5.5129,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;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;-.1701,-.4702,0;1.3022,.7566,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;-2.6983,-.9138,0;-3.1045,-.335,0;-2.5256,.0712,0;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	DB00823
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00823.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00823.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00823.sdf