CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07557 (7016)

Formula C₂₁H₃₂O₂

MW 316.48

InChIKey XMRPGKVKISIQBV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 4.8034

PSA 34.14

MR 94.485

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.48401

PM7_Total_Energy_ev -3603.73603

PM7_Electronic_Energy_ev -32642.74859

PM7_Dipole_Debye 1.35125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.92

PM7_LUMO_Energy_ev 0.804

PM7_COSMO_Area_square_ang 327.13

PM7_COSMO_Volue_cubic_ang 420.62

PM7_Electron_Affinity_ev -0.804

PM7_Ionization_Energy_ev 9.92

PM7_Energy_Gap_ev 10.724

PM7_Global_Hardness_ev 5.362

PM7_Global_Softness_ev 0.18649757553151808

PM7_Chemical_Potential_ev -4.558

PM7_Electronigativity_ev 4.558

PM7_Back_Donation_Energy_ev -1.3405

PM7_Electrophilicity_ev 1.937277508392391

OPENEYE_Name (5~{R},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

SMILES C1(=O)CCC2(C(C1)CCC3C2CCC4(C3CCC4C(=O)C)C)C

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

InChI 1/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3

InChI_3D 1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1

AuxInfo 1/0/N:19,20,21,8,9,6,7,3,10,5,11,4,2,13,1,14,12,15,16,17,18,23,22/rA:55cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;;s6;;s8;;s10;s2s6;s4s8;s9;s7s14;s10s14;s5s13s16;s11s12s15;s2;s17;s18;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;6.3461,4.3663,0;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;5.2187,3.0279,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7358,1.0056,0;4.349,2.5184,0;6.0059,5.3067,0;2.6037,.5088,0;5.2163,2.0206,0;-.8653,-.5013,0;7.3306,4.1908,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;4.8965,3.4102,0;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1669,1.76,0;5.5357,5.1366,0;6.4761,5.4768,0;5.8358,5.7769,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;

Duplicates DB07557

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07557.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07557.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07557.sdf

Formula	C₂₁H₃₂O₂
MW	316.48
InChIKey	XMRPGKVKISIQBV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	4.8034
PSA	34.14
MR	94.485
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.48401
PM7_Total_Energy_ev	-3603.73603
PM7_Electronic_Energy_ev	-32642.74859
PM7_Dipole_Debye	1.35125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.92
PM7_LUMO_Energy_ev	0.804
PM7_COSMO_Area_square_ang	327.13
PM7_COSMO_Volue_cubic_ang	420.62
PM7_Electron_Affinity_ev	-0.804
PM7_Ionization_Energy_ev	9.92
PM7_Energy_Gap_ev	10.724
PM7_Global_Hardness_ev	5.362
PM7_Global_Softness_ev	0.18649757553151808
PM7_Chemical_Potential_ev	-4.558
PM7_Electronigativity_ev	4.558
PM7_Back_Donation_Energy_ev	-1.3405
PM7_Electrophilicity_ev	1.937277508392391
OPENEYE_Name	(5~{R},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILES	C1(=O)CCC2(C(C1)CCC3C2CCC4(C3CCC4C(=O)C)C)C
Canonical_SMILES	O=C1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
InChI	1/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3
InChI_3D	1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1
AuxInfo	1/0/N:19,20,21,8,9,6,7,3,10,5,11,4,2,13,1,14,12,15,16,17,18,23,22/rA:55cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;;s6;;s8;;s10;s2s6;s4s8;s9;s7s14;s10s14;s5s13s16;s11s12s15;s2;s17;s18;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;6.3461,4.3663,0;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;5.2187,3.0279,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7358,1.0056,0;4.349,2.5184,0;6.0059,5.3067,0;2.6037,.5088,0;5.2163,2.0206,0;-.8653,-.5013,0;7.3306,4.1908,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;4.8965,3.4102,0;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1669,1.76,0;5.5357,5.1366,0;6.4761,5.4768,0;5.8358,5.7769,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;
Duplicates	DB07557
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07557.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07557.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07557.sdf