CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111428_s0_t0 (12446)

Formula C₂₆H₃₅ClO₇

MW 495.01

InChIKey DRASCZVGXPOSFJ-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 7

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 3.6898

PSA 117.97

MR 127.099

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -327.48562

PM7_Total_Energy_ev -6001.49404

PM7_Electronic_Energy_ev -60753.91601

PM7_Dipole_Debye 10.40908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.663

PM7_LUMO_Energy_ev -0.021

PM7_COSMO_Area_square_ang 434.61

PM7_COSMO_Volue_cubic_ang 585.29

PM7_Electron_Affinity_ev 0.021

PM7_Ionization_Energy_ev 9.663

PM7_Energy_Gap_ev 9.642

PM7_Global_Hardness_ev 4.821

PM7_Global_Softness_ev 0.20742584526031943

PM7_Chemical_Potential_ev -4.842

PM7_Electronigativity_ev 4.842

PM7_Back_Donation_Energy_ev -1.20525

PM7_Electrophilicity_ev 2.43154573739888

OPENEYE_Name 3-[(1~{S},8~{S},9~{S},10~{S},11~{S},13~{R},14~{S},17~{R})-1-(chloromethyl)-11-hydroxy-10,13-dimethyl-3-oxo-17-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-3-oxo-propanoic acid

SMILES C1=C2CCC3C4CCC(C4(CC(C3C2(C(CC1=O)CCl)C)O)C)(C(=O)CC(=O)O)OC(=O)CC

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

InChI 1/C26H35ClO7/c1-4-22(33)34-26(20(30)11-21(31)32)8-7-18-17-6-5-14-9-16(28)10-15(13-27)25(14,3)23(17)19(29)12-24(18,26)2/h9,15,17-19,23,29H,4-8,10-13H2,1-3H3,(H,31,32)/f/h31H

InChI_3D 1S/C26H35ClO7/c1-4-22(33)34-26(20(30)11-21(31)32)8-7-18-17-6-5-14-9-16(28)10-15(13-27)25(14,3)23(17)19(29)12-24(18,26)2/h9,15,17-19,23,29H,4-8,10-13H2,1-3H3,(H,31,32)/t15-,17+,18+,19+,23-,24-,25-,26+/m1/s1

AuxInfo 1/1/N:23,22,21,25,7,9,10,11,1,8,24,12,26,2,16,3,13,14,17,4,5,6,15,20,18,19,34,27,32,28,29,31,30,33/E:(31,32)/F:23,22,21,25,7,9,10,11,1,8,24,12,26,2,16,3,13,14,17,4,5,6,15,20,18,19,34,27,32,28,31,29,30,33/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;s3;s7;;s10;;s9;s10s13;s13;s8;s12s15;s2s15s16;s4s11;s12s14s19;s18;s20;;s4s5;s6s23;s16;d3;d4;d5;d6;s5;s17;s6s19;s26;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s31;s32;/rC:.8679,-.4977,0;1.7371,0,0;;6.3461,4.3663,0;8.3151,4.0153,0;4.4308,5.3064,0;2.6037,-.4989,0;0,1.0056,0;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;.8679,1.5135,0;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;4.5509,6.7155,0;7.3306,4.1908,0;3.7863,6.071,0;-.2596,2.8519,0;-.8653,-.5013,0;6.0059,5.3067,0;8.6553,3.075,0;5.4152,5.4823,0;8.9593,4.7801,0;1.9981,4.1641,0;4.0908,4.366,0;-.9039,3.6167,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;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;1.19,1.8959,0;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;4.8731,6.3332,0;4.2287,7.0978,0;4.9332,7.0378,0;7.4184,4.6831,0;7.2428,3.6986,0;3.464,6.4534,0;3.404,5.7488,0;-.642,2.5297,0;.1228,3.174,0;9.4515,4.6924,0;1.5057,4.2509,0;

Duplicates CHEMBL111428_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111428_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111428_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111428_s0_t0.sdf

Formula	C₂₆H₃₅ClO₇
MW	495.01
InChIKey	DRASCZVGXPOSFJ-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	7
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	3.6898
PSA	117.97
MR	127.099
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-327.48562
PM7_Total_Energy_ev	-6001.49404
PM7_Electronic_Energy_ev	-60753.91601
PM7_Dipole_Debye	10.40908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.663
PM7_LUMO_Energy_ev	-0.021
PM7_COSMO_Area_square_ang	434.61
PM7_COSMO_Volue_cubic_ang	585.29
PM7_Electron_Affinity_ev	0.021
PM7_Ionization_Energy_ev	9.663
PM7_Energy_Gap_ev	9.642
PM7_Global_Hardness_ev	4.821
PM7_Global_Softness_ev	0.20742584526031943
PM7_Chemical_Potential_ev	-4.842
PM7_Electronigativity_ev	4.842
PM7_Back_Donation_Energy_ev	-1.20525
PM7_Electrophilicity_ev	2.43154573739888
OPENEYE_Name	3-[(1~{S},8~{S},9~{S},10~{S},11~{S},13~{R},14~{S},17~{R})-1-(chloromethyl)-11-hydroxy-10,13-dimethyl-3-oxo-17-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-3-oxo-propanoic acid
SMILES	C1=C2CCC3C4CCC(C4(CC(C3C2(C(CC1=O)CCl)C)O)C)(C(=O)CC(=O)O)OC(=O)CC
Canonical_SMILES	CCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C[C@@H]([C@]12C)CCl)C(=O)CC(=O)O
InChI	1/C26H35ClO7/c1-4-22(33)34-26(20(30)11-21(31)32)8-7-18-17-6-5-14-9-16(28)10-15(13-27)25(14,3)23(17)19(29)12-24(18,26)2/h9,15,17-19,23,29H,4-8,10-13H2,1-3H3,(H,31,32)/f/h31H
InChI_3D	1S/C26H35ClO7/c1-4-22(33)34-26(20(30)11-21(31)32)8-7-18-17-6-5-14-9-16(28)10-15(13-27)25(14,3)23(17)19(29)12-24(18,26)2/h9,15,17-19,23,29H,4-8,10-13H2,1-3H3,(H,31,32)/t15-,17+,18+,19+,23-,24-,25-,26+/m1/s1
AuxInfo	1/1/N:23,22,21,25,7,9,10,11,1,8,24,12,26,2,16,3,13,14,17,4,5,6,15,20,18,19,34,27,32,28,29,31,30,33/E:(31,32)/F:23,22,21,25,7,9,10,11,1,8,24,12,26,2,16,3,13,14,17,4,5,6,15,20,18,19,34,27,32,28,31,29,30,33/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;s3;s7;;s10;;s9;s10s13;s13;s8;s12s15;s2s15s16;s4s11;s12s14s19;s18;s20;;s4s5;s6s23;s16;d3;d4;d5;d6;s5;s17;s6s19;s26;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s31;s32;/rC:.8679,-.4977,0;1.7371,0,0;;6.3461,4.3663,0;8.3151,4.0153,0;4.4308,5.3064,0;2.6037,-.4989,0;0,1.0056,0;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;.8679,1.5135,0;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;4.5509,6.7155,0;7.3306,4.1908,0;3.7863,6.071,0;-.2596,2.8519,0;-.8653,-.5013,0;6.0059,5.3067,0;8.6553,3.075,0;5.4152,5.4823,0;8.9593,4.7801,0;1.9981,4.1641,0;4.0908,4.366,0;-.9039,3.6167,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;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;1.19,1.8959,0;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;4.8731,6.3332,0;4.2287,7.0978,0;4.9332,7.0378,0;7.4184,4.6831,0;7.2428,3.6986,0;3.464,6.4534,0;3.404,5.7488,0;-.642,2.5297,0;.1228,3.174,0;9.4515,4.6924,0;1.5057,4.2509,0;
Duplicates	CHEMBL111428_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111428_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111428_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111428_s0_t0.sdf