CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12081_t1 (9815)

Formula C₂₁H₂₈O₄

MW 344.45

InChIKey XHLSQSNJBJFVOM-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 4

Unbranched_Chain 2

Chiral_Centers 6

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 1.61

logP 2.7293

PSA 74.6

MR 95.8986

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.71297

PM7_Total_Energy_ev -4138.74687

PM7_Electronic_Energy_ev -35705.4176

PM7_Dipole_Debye 5.7625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.67

PM7_LUMO_Energy_ev -0.122

PM7_COSMO_Area_square_ang 337.67

PM7_COSMO_Volue_cubic_ang 428.31

PM7_Electron_Affinity_ev 0.122

PM7_Ionization_Energy_ev 9.67

PM7_Energy_Gap_ev 9.548

PM7_Global_Hardness_ev 4.774

PM7_Global_Softness_ev 0.20946795140343527

PM7_Chemical_Potential_ev -4.896

PM7_Electronigativity_ev 4.896

PM7_Back_Donation_Energy_ev -1.1935

PM7_Electrophilicity_ev 2.5105588604943443

OPENEYE_Name (2~{S})-2-hydroxy-2-[(8~{S},10~{S},13~{S},14~{S},17~{R})-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]acetaldehyde

SMILES C1=C2CCC3C(=CCC4(C3CCC4(C(C=O)O)O)C)C2(CCC1=O)C

Canonical_SMILES O=C[C@H]([C@@]1(O)CC[C@@H]2[C@]1(C)CC=C1[C@H]2CCC2=CC(=O)CC[C@]12C)O

InChI 1/C21H28O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h6,11-12,15,17-18,24-25H,3-5,7-10H2,1-2H3

InChI_3D 1S/C21H28O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h6,11-12,15,17-18,24-25H,3-5,7-10H2,1-2H3/t15-,17+,18-,19+,20+,21+/m1/s1

AuxInfo 1/0/N:19,20,8,10,9,2,12,11,7,13,1,21,3,5,14,4,15,6,16,18,17,25,22,23,24/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;s3;s5;s8;s9;;s12;s4s10;s12s14;s3s4s11;s6s13;s7s15s17;s16;s18;s6;d5;s6;s17;d21;s1;s2;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s23;s24;/rC:.8679,-.4977,0;2.5967,2.5196,0;1.7371,0,0;2.6012,1.5123,0;;4.0908,4.366,0;3.4743,3.0237,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4759,1.0071,0;4.3477,1.5084,0;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;6.3461,4.3663,0;2.4619,4.9548,0;.8677,-.9977,0;2.1634,2.7691,0;3.7085,4.0437,0;3.1535,3.4072,0;3.796,3.4064,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.4764,1.5071,0;4.4764,1.0252,0;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;3.6163,5.6008,0;4.7675,5.5027,0;6.8384,4.2786,0;

Duplicates DB12081_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12081_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12081_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12081_t1.sdf

Formula	C₂₁H₂₈O₄
MW	344.45
InChIKey	XHLSQSNJBJFVOM-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	4
Unbranched_Chain	2
Chiral_Centers	6
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	1.61
logP	2.7293
PSA	74.6
MR	95.8986
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.71297
PM7_Total_Energy_ev	-4138.74687
PM7_Electronic_Energy_ev	-35705.4176
PM7_Dipole_Debye	5.7625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.67
PM7_LUMO_Energy_ev	-0.122
PM7_COSMO_Area_square_ang	337.67
PM7_COSMO_Volue_cubic_ang	428.31
PM7_Electron_Affinity_ev	0.122
PM7_Ionization_Energy_ev	9.67
PM7_Energy_Gap_ev	9.548
PM7_Global_Hardness_ev	4.774
PM7_Global_Softness_ev	0.20946795140343527
PM7_Chemical_Potential_ev	-4.896
PM7_Electronigativity_ev	4.896
PM7_Back_Donation_Energy_ev	-1.1935
PM7_Electrophilicity_ev	2.5105588604943443
OPENEYE_Name	(2~{S})-2-hydroxy-2-[(8~{S},10~{S},13~{S},14~{S},17~{R})-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]acetaldehyde
SMILES	C1=C2CCC3C(=CCC4(C3CCC4(C(C=O)O)O)C)C2(CCC1=O)C
Canonical_SMILES	O=C[C@H]([C@@]1(O)CC[C@@H]2[C@]1(C)CC=C1[C@H]2CCC2=CC(=O)CC[C@]12C)O
InChI	1/C21H28O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h6,11-12,15,17-18,24-25H,3-5,7-10H2,1-2H3
InChI_3D	1S/C21H28O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h6,11-12,15,17-18,24-25H,3-5,7-10H2,1-2H3/t15-,17+,18-,19+,20+,21+/m1/s1
AuxInfo	1/0/N:19,20,8,10,9,2,12,11,7,13,1,21,3,5,14,4,15,6,16,18,17,25,22,23,24/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;s3;s5;s8;s9;;s12;s4s10;s12s14;s3s4s11;s6s13;s7s15s17;s16;s18;s6;d5;s6;s17;d21;s1;s2;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s23;s24;/rC:.8679,-.4977,0;2.5967,2.5196,0;1.7371,0,0;2.6012,1.5123,0;;4.0908,4.366,0;3.4743,3.0237,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4759,1.0071,0;4.3477,1.5084,0;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;6.3461,4.3663,0;2.4619,4.9548,0;.8677,-.9977,0;2.1634,2.7691,0;3.7085,4.0437,0;3.1535,3.4072,0;3.796,3.4064,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.4764,1.5071,0;4.4764,1.0252,0;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;3.6163,5.6008,0;4.7675,5.5027,0;6.8384,4.2786,0;
Duplicates	DB12081_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12081_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12081_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12081_t1.sdf