CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01569 (1792)

Formula C₂₁H₂₈O₄

MW 344.45

InChIKey AMVODTGMYSRMNP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 2.5852

PSA 74.6

MR 95.8986

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.55328

PM7_Total_Energy_ev -4138.5482

PM7_Electronic_Energy_ev -36078.50559

PM7_Dipole_Debye 10.05803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.503

PM7_LUMO_Energy_ev -0.681

PM7_COSMO_Area_square_ang 338.3

PM7_COSMO_Volue_cubic_ang 429.17

PM7_Electron_Affinity_ev 0.681

PM7_Ionization_Energy_ev 9.503

PM7_Energy_Gap_ev 8.822

PM7_Global_Hardness_ev 4.411

PM7_Global_Softness_ev 0.22670596236681026

PM7_Chemical_Potential_ev -5.092

PM7_Electronigativity_ev 5.092

PM7_Back_Donation_Energy_ev -1.10275

PM7_Electrophilicity_ev 2.939068691906597

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

SMILES C1=C2CCC3C4CCC(C4(CC(C3C2(C=C(C1=O)C=O)C)O)C)(C)O

Canonical_SMILES O=CC1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1CC[C@]2(C)O)C

InChI 1/C21H28O4/c1-19-9-12(11-22)16(23)8-13(19)4-5-14-15-6-7-21(3,25)20(15,2)10-17(24)18(14)19/h8-9,11,14-15,17-18,24-25H,4-7,10H2,1-3H3

InChI_3D 1S/C21H28O4/c1-19-9-12(11-22)16(23)8-13(19)4-5-14-15-6-7-21(3,25)20(15,2)10-17(24)18(14)19/h8-9,11,14-15,17-18,24-25H,4-7,10H2,1-3H3/t14-,15-,17+,18+,19-,20-,21-/m0/s1

AuxInfo 1/0/N:19,20,21,7,8,9,10,1,2,11,6,3,4,12,13,5,15,14,16,17,18,23,22,24,25/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1s3;s3;s4;s7;;s9;;s8;s9s12;s12;s11s14;s2s4s14;s11s13;s10s17;s16;s17;s18;d5;d6;s15;s18;s1;s2;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;s25;/rC:.8679,-.4977,0;.8679,1.5135,0;0,1.0056,0;1.7371,0,0;;-.8675,1.5031,0;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;4.349,2.5184,0;5.2187,3.0279,0;.8686,.5076,0;5.2163,2.0206,0;4.0908,4.366,0;-.8653,-.5013,0;-.8704,2.503,0;1.9981,4.1641,0;6.3461,4.3663,0;.8677,-.9977,0;.8679,2.0135,0;-1.2998,1.2518,0;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;2.1045,2.4317,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;3.7085,4.0437,0;4.4732,4.6882,0;3.7686,4.7483,0;1.5057,4.2509,0;6.176,4.8365,0;

Duplicates DB01569

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01569.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01569.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01569.sdf

Formula	C₂₁H₂₈O₄
MW	344.45
InChIKey	AMVODTGMYSRMNP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	2.5852
PSA	74.6
MR	95.8986
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.55328
PM7_Total_Energy_ev	-4138.5482
PM7_Electronic_Energy_ev	-36078.50559
PM7_Dipole_Debye	10.05803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.503
PM7_LUMO_Energy_ev	-0.681
PM7_COSMO_Area_square_ang	338.3
PM7_COSMO_Volue_cubic_ang	429.17
PM7_Electron_Affinity_ev	0.681
PM7_Ionization_Energy_ev	9.503
PM7_Energy_Gap_ev	8.822
PM7_Global_Hardness_ev	4.411
PM7_Global_Softness_ev	0.22670596236681026
PM7_Chemical_Potential_ev	-5.092
PM7_Electronigativity_ev	5.092
PM7_Back_Donation_Energy_ev	-1.10275
PM7_Electrophilicity_ev	2.939068691906597
OPENEYE_Name	(8~{S},9~{S},10~{R},11~{R},13~{S},14~{S},17~{S})-11,17-dihydroxy-10,13,17-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthrene-2-carbaldehyde
SMILES	C1=C2CCC3C4CCC(C4(CC(C3C2(C=C(C1=O)C=O)C)O)C)(C)O
Canonical_SMILES	O=CC1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1CC[C@]2(C)O)C
InChI	1/C21H28O4/c1-19-9-12(11-22)16(23)8-13(19)4-5-14-15-6-7-21(3,25)20(15,2)10-17(24)18(14)19/h8-9,11,14-15,17-18,24-25H,4-7,10H2,1-3H3
InChI_3D	1S/C21H28O4/c1-19-9-12(11-22)16(23)8-13(19)4-5-14-15-6-7-21(3,25)20(15,2)10-17(24)18(14)19/h8-9,11,14-15,17-18,24-25H,4-7,10H2,1-3H3/t14-,15-,17+,18+,19-,20-,21-/m0/s1
AuxInfo	1/0/N:19,20,21,7,8,9,10,1,2,11,6,3,4,12,13,5,15,14,16,17,18,23,22,24,25/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1s3;s3;s4;s7;;s9;;s8;s9s12;s12;s11s14;s2s4s14;s11s13;s10s17;s16;s17;s18;d5;d6;s15;s18;s1;s2;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;s25;/rC:.8679,-.4977,0;.8679,1.5135,0;0,1.0056,0;1.7371,0,0;;-.8675,1.5031,0;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;4.349,2.5184,0;5.2187,3.0279,0;.8686,.5076,0;5.2163,2.0206,0;4.0908,4.366,0;-.8653,-.5013,0;-.8704,2.503,0;1.9981,4.1641,0;6.3461,4.3663,0;.8677,-.9977,0;.8679,2.0135,0;-1.2998,1.2518,0;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;2.1045,2.4317,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;3.7085,4.0437,0;4.4732,4.6882,0;3.7686,4.7483,0;1.5057,4.2509,0;6.176,4.8365,0;
Duplicates	DB01569
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01569.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01569.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01569.sdf