CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00860_t1 (985)

Formula C₂₁H₂₈O₅

MW 360.45

InChIKey DEZGUBHMVIGIIS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.24

logP 1.556

PSA 94.83

MR 97.0604

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.86079

PM7_Total_Energy_ev -4433.67163

PM7_Electronic_Energy_ev -39219.16602

PM7_Dipole_Debye 4.50786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.816

PM7_LUMO_Energy_ev -0.469

PM7_COSMO_Area_square_ang 336.79

PM7_COSMO_Volue_cubic_ang 436.26

PM7_Electron_Affinity_ev 0.469

PM7_Ionization_Energy_ev 9.816

PM7_Energy_Gap_ev 9.347

PM7_Global_Hardness_ev 4.6735

PM7_Global_Softness_ev 0.21397239756071468

PM7_Chemical_Potential_ev -5.1425

PM7_Electronigativity_ev 5.1425

PM7_Back_Donation_Energy_ev -1.168375

PM7_Electrophilicity_ev 2.829282791269926

OPENEYE_Name (2~{S})-2-[(8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-acetaldehyde

SMILES C1=CC2(C(=CC1=O)CCC3C2C(CC4(C3CCC4(C(C=O)O)O)C)O)C

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

InChI 1/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,11,14-18,24-26H,3-4,6,8,10H2,1-2H3

InChI_3D 1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,11,14-18,24-26H,3-4,6,8,10H2,1-2H3/t14-,15-,16-,17+,18+,19-,20-,21-/m0/s1

AuxInfo 1/0/N:19,20,7,8,1,9,3,10,2,11,21,4,5,12,13,15,6,14,16,18,17,26,22,24,23,25/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;s4;s7;;s9;;s8;s9s12;s12;s11s14;s3s4s14;s6s10;s11s13s17;s16;s18;s6;d5;s6;s15;s17;d21;s1;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s23;s24;s25;/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;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;-.8653,-.5013,0;4.8555,5.0105,0;1.6123,2.3437,0;6.3461,4.3663,0;2.4619,4.9548,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.7085,4.0437,0;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;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;4.4764,1.0252,0;2.6027,1.0123,0;2.4257,2.9894,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.6163,5.6008,0;4.7675,5.5027,0;1.29,2.726,0;6.8384,4.2786,0;

Duplicates DB00860_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00860_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00860_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00860_t1.sdf

Formula	C₂₁H₂₈O₅
MW	360.45
InChIKey	DEZGUBHMVIGIIS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.24
logP	1.556
PSA	94.83
MR	97.0604
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.86079
PM7_Total_Energy_ev	-4433.67163
PM7_Electronic_Energy_ev	-39219.16602
PM7_Dipole_Debye	4.50786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.816
PM7_LUMO_Energy_ev	-0.469
PM7_COSMO_Area_square_ang	336.79
PM7_COSMO_Volue_cubic_ang	436.26
PM7_Electron_Affinity_ev	0.469
PM7_Ionization_Energy_ev	9.816
PM7_Energy_Gap_ev	9.347
PM7_Global_Hardness_ev	4.6735
PM7_Global_Softness_ev	0.21397239756071468
PM7_Chemical_Potential_ev	-5.1425
PM7_Electronigativity_ev	5.1425
PM7_Back_Donation_Energy_ev	-1.168375
PM7_Electrophilicity_ev	2.829282791269926
OPENEYE_Name	(2~{S})-2-[(8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-acetaldehyde
SMILES	C1=CC2(C(=CC1=O)CCC3C2C(CC4(C3CCC4(C(C=O)O)O)C)O)C
Canonical_SMILES	O=C[C@H]([C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)O
InChI	1/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,11,14-18,24-26H,3-4,6,8,10H2,1-2H3
InChI_3D	1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,11,14-18,24-26H,3-4,6,8,10H2,1-2H3/t14-,15-,16-,17+,18+,19-,20-,21-/m0/s1
AuxInfo	1/0/N:19,20,7,8,1,9,3,10,2,11,21,4,5,12,13,15,6,14,16,18,17,26,22,24,23,25/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;s4;s7;;s9;;s8;s9s12;s12;s11s14;s3s4s14;s6s10;s11s13s17;s16;s18;s6;d5;s6;s15;s17;d21;s1;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s23;s24;s25;/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;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;-.8653,-.5013,0;4.8555,5.0105,0;1.6123,2.3437,0;6.3461,4.3663,0;2.4619,4.9548,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.7085,4.0437,0;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;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;4.4764,1.0252,0;2.6027,1.0123,0;2.4257,2.9894,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.6163,5.6008,0;4.7675,5.5027,0;1.29,2.726,0;6.8384,4.2786,0;
Duplicates	DB00860_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00860_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00860_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00860_t1.sdf