CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14596 (11908)

Formula C₂₄H₃₁ClO₇

MW 466.96

InChIKey DMKSVUSAATWOCU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 3.9165

PSA 99.13

MR 117.798

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -287.00019

PM7_Total_Energy_ev -5700.39156

PM7_Electronic_Energy_ev -54088.90529

PM7_Dipole_Debye 3.59803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.821

PM7_LUMO_Energy_ev -0.477

PM7_COSMO_Area_square_ang 431.77

PM7_COSMO_Volue_cubic_ang 544.6

PM7_Electron_Affinity_ev 0.477

PM7_Ionization_Energy_ev 9.821

PM7_Energy_Gap_ev 9.344

PM7_Global_Hardness_ev 4.672

PM7_Global_Softness_ev 0.21404109589041095

PM7_Chemical_Potential_ev -5.149

PM7_Electronigativity_ev 5.149

PM7_Back_Donation_Energy_ev -1.168

PM7_Electrophilicity_ev 2.8373502782534246

OPENEYE_Name chloromethyl (8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthrene-17-carboxylate

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

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

InChI 1/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3

InChI_3D 1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3/t16-,17-,18-,19+,22-,23-,24-/m0/s1

AuxInfo 1/0/N:22,20,21,23,8,9,1,10,3,11,2,12,24,4,5,13,14,16,15,6,7,17,19,18,32,25,28,26,27,31,29,30/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s8;;s10;;s9;s10s13;s13;s12s15;s3s4s15;s6s11;s12s14s18;s17;s19;;s22;;d5;d6;d7;s16;s6s24;s7s18;s7s23;s24;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s28;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;5.8629,3.7927,0;4.4308,5.3064,0;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;1.8175,5.7194,0;2.8019,5.8952,0;7.4917,4.382,0;-.8653,-.5013,0;5.5227,4.7331,0;5.4152,5.4823,0;1.9981,4.1641,0;6.8474,3.6172,0;4.0908,4.366,0;3.7863,6.071,0;8.1359,5.1469,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;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;.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;1.7295,6.2116,0;1.9054,5.2272,0;1.3252,5.6315,0;2.8898,5.403,0;2.714,6.3874,0;7.1092,4.7041,0;7.8741,4.0599,0;1.5057,4.2509,0;

Duplicates DB14596

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14596.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14596.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14596.sdf

Formula	C₂₄H₃₁ClO₇
MW	466.96
InChIKey	DMKSVUSAATWOCU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	3.9165
PSA	99.13
MR	117.798
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-287.00019
PM7_Total_Energy_ev	-5700.39156
PM7_Electronic_Energy_ev	-54088.90529
PM7_Dipole_Debye	3.59803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.821
PM7_LUMO_Energy_ev	-0.477
PM7_COSMO_Area_square_ang	431.77
PM7_COSMO_Volue_cubic_ang	544.6
PM7_Electron_Affinity_ev	0.477
PM7_Ionization_Energy_ev	9.821
PM7_Energy_Gap_ev	9.344
PM7_Global_Hardness_ev	4.672
PM7_Global_Softness_ev	0.21404109589041095
PM7_Chemical_Potential_ev	-5.149
PM7_Electronigativity_ev	5.149
PM7_Back_Donation_Energy_ev	-1.168
PM7_Electrophilicity_ev	2.8373502782534246
OPENEYE_Name	chloromethyl (8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthrene-17-carboxylate
SMILES	C1=CC2(C(=CC1=O)CCC3C2C(CC4(C3CCC4(C(=O)OCCl)OC(=O)OCC)C)O)C
Canonical_SMILES	ClCOC(=O)[C@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)OC(=O)OCC
InChI	1/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3
InChI_3D	1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3/t16-,17-,18-,19+,22-,23-,24-/m0/s1
AuxInfo	1/0/N:22,20,21,23,8,9,1,10,3,11,2,12,24,4,5,13,14,16,15,6,7,17,19,18,32,25,28,26,27,31,29,30/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s8;;s10;;s9;s10s13;s13;s12s15;s3s4s15;s6s11;s12s14s18;s17;s19;;s22;;d5;d6;d7;s16;s6s24;s7s18;s7s23;s24;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s28;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;5.8629,3.7927,0;4.4308,5.3064,0;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;1.8175,5.7194,0;2.8019,5.8952,0;7.4917,4.382,0;-.8653,-.5013,0;5.5227,4.7331,0;5.4152,5.4823,0;1.9981,4.1641,0;6.8474,3.6172,0;4.0908,4.366,0;3.7863,6.071,0;8.1359,5.1469,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;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;.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;1.7295,6.2116,0;1.9054,5.2272,0;1.3252,5.6315,0;2.8898,5.403,0;2.714,6.3874,0;7.1092,4.7041,0;7.8741,4.0599,0;1.5057,4.2509,0;
Duplicates	DB14596
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14596.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14596.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14596.sdf