CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15903 (12648)

Formula C₂₃H₂₉ClO₄

MW 404.93

InChIKey QMBJSIBWORFWQT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 4.7517

PSA 60.44

MR 109.27

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.75612

PM7_Total_Energy_ev -4665.43096

PM7_Electronic_Energy_ev -42597.35977

PM7_Dipole_Debye 4.13096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.684

PM7_LUMO_Energy_ev -0.94

PM7_COSMO_Area_square_ang 378.9

PM7_COSMO_Volue_cubic_ang 486.47

PM7_Electron_Affinity_ev 0.94

PM7_Ionization_Energy_ev 9.684

PM7_Energy_Gap_ev 8.744

PM7_Global_Hardness_ev 4.372

PM7_Global_Softness_ev 0.22872827081427263

PM7_Chemical_Potential_ev -5.312

PM7_Electronigativity_ev 5.312

PM7_Back_Donation_Energy_ev -1.093

PM7_Electrophilicity_ev 3.2270521500457456

OPENEYE_Name [(8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] acetate

SMILES C1=C2C(=CC3C(C2(CCC1=O)C)CCC4(C3CCC4(C(=O)C)OC(=O)C)C)Cl

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

InChI 1/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3

InChI_3D 1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1

AuxInfo 1/0/N:20,21,22,23,8,11,10,9,13,12,1,2,6,7,5,14,15,16,3,4,17,19,18,28,25,26,24,27/rA:57cCCCCCCCCCCCCCCCCCCCCCCCOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;;;s5;s8;;;s10;s11;s2;s11s14;s10s14;s3s9s15;s6s12;s13s16s18;s6;s7;s17;s19;d5;d6;d7;s7s18;s4;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:.8679,-.4977,0;3.4748,.0023,0;1.7371,0,0;2.6037,-.4989,0;;5.8629,3.7927,0;4.4308,5.3064,0;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;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;6.8474,3.6172,0;3.7863,6.071,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;5.5227,4.7331,0;5.4152,5.4823,0;4.0908,4.366,0;2.6036,-1.4989,0;.8677,-.9977,0;3.9075,-.2483,0;-.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;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;6.9352,4.1094,0;6.7597,3.125,0;7.3397,3.5294,0;4.1686,6.3933,0;3.404,5.7488,0;3.464,6.4534,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;

Duplicates DB15903

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15903.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15903.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15903.sdf

Formula	C₂₃H₂₉ClO₄
MW	404.93
InChIKey	QMBJSIBWORFWQT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	4.7517
PSA	60.44
MR	109.27
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.75612
PM7_Total_Energy_ev	-4665.43096
PM7_Electronic_Energy_ev	-42597.35977
PM7_Dipole_Debye	4.13096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.684
PM7_LUMO_Energy_ev	-0.94
PM7_COSMO_Area_square_ang	378.9
PM7_COSMO_Volue_cubic_ang	486.47
PM7_Electron_Affinity_ev	0.94
PM7_Ionization_Energy_ev	9.684
PM7_Energy_Gap_ev	8.744
PM7_Global_Hardness_ev	4.372
PM7_Global_Softness_ev	0.22872827081427263
PM7_Chemical_Potential_ev	-5.312
PM7_Electronigativity_ev	5.312
PM7_Back_Donation_Energy_ev	-1.093
PM7_Electrophilicity_ev	3.2270521500457456
OPENEYE_Name	[(8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] acetate
SMILES	C1=C2C(=CC3C(C2(CCC1=O)C)CCC4(C3CCC4(C(=O)C)OC(=O)C)C)Cl
Canonical_SMILES	O=C1CC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)Cl)C
InChI	1/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3
InChI_3D	1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1
AuxInfo	1/0/N:20,21,22,23,8,11,10,9,13,12,1,2,6,7,5,14,15,16,3,4,17,19,18,28,25,26,24,27/rA:57cCCCCCCCCCCCCCCCCCCCCCCCOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;;;s5;s8;;;s10;s11;s2;s11s14;s10s14;s3s9s15;s6s12;s13s16s18;s6;s7;s17;s19;d5;d6;d7;s7s18;s4;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:.8679,-.4977,0;3.4748,.0023,0;1.7371,0,0;2.6037,-.4989,0;;5.8629,3.7927,0;4.4308,5.3064,0;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;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;6.8474,3.6172,0;3.7863,6.071,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;5.5227,4.7331,0;5.4152,5.4823,0;4.0908,4.366,0;2.6036,-1.4989,0;.8677,-.9977,0;3.9075,-.2483,0;-.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;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;6.9352,4.1094,0;6.7597,3.125,0;7.3397,3.5294,0;4.1686,6.3933,0;3.404,5.7488,0;3.464,6.4534,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;
Duplicates	DB15903
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15903.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15903.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15903.sdf