CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180659_s0 (96458)

Formula C₂₇H₃₀Cl₂O₇

MW 537.44

InChIKey NVZADOUZVHKHSK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 2.45

logP 3.84

PSA 114.04

MR 133.402

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.5869

PM7_Total_Energy_ev -6320.97866

PM7_Electronic_Energy_ev -65177.12483

PM7_Dipole_Debye 6.88138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.088

PM7_LUMO_Energy_ev -0.865

PM7_COSMO_Area_square_ang 433.51

PM7_COSMO_Volue_cubic_ang 598.12

PM7_Electron_Affinity_ev 0.865

PM7_Ionization_Energy_ev 10.088

PM7_Energy_Gap_ev 9.223

PM7_Global_Hardness_ev 4.6115

PM7_Global_Softness_ev 0.21684918139434023

PM7_Chemical_Potential_ev -5.4765

PM7_Electronigativity_ev 5.4765

PM7_Back_Donation_Energy_ev -1.152875

PM7_Electrophilicity_ev 3.25187598937439

OPENEYE_Name [(7~{S},8~{S},9~{R},10~{R},11~{S},13~{S},14~{R},16~{R},17~{R})-9-chloro-17-(2-chloroacetyl)-7,11-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate

SMILES c1cc(oc1)C(=O)OC2(C(CC3C2(CC(C4(C3C(CC5=CC(=O)C=CC54C)O)Cl)O)C)C)C(=O)CCl

Canonical_SMILES ClCC(=O)[C@@]1(OC(=O)c2ccco2)[C@H](C)C[C@H]2[C@]1(C)C[C@H](O)[C@]1([C@@H]2[C@@H](O)CC2=CC(=O)C=C[C@@]12C)Cl

InChI 1/C27H30Cl2O7/c1-14-9-17-22-18(31)11-15-10-16(30)6-7-24(15,2)26(22,29)20(32)12-25(17,3)27(14,21(33)13-28)36-23(34)19-5-4-8-35-19/h4-8,10,14,17-18,20,22,31-32H,9,11-13H2,1-3H3

InChI_3D 1S/C27H30Cl2O7/c1-14-9-17-22-18(31)11-15-10-16(30)6-7-24(15,2)26(22,29)20(32)12-25(17,3)27(14,21(33)13-28)36-23(34)19-5-4-8-35-19/h4-8,10,14,17-18,20,22,31-32H,9,11-13H2,1-3H3/t14-,17-,18+,20+,22+,24-,25+,26-,27+/m1/s1

AuxInfo 1/0/N:24,25,26,1,2,5,7,3,13,6,12,14,27,17,8,9,15,18,4,19,11,16,10,20,22,23,21,36,35,28,32,33,30,29,31,34/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;d5;d6;s5s6;s4;;s8;;;s13;s15;s13;s12s16;s14;s7s8;s11s17;s14s15s21;s16s19s20;s17;s20;s22;s11;d9;d10;d11;s3s4;s18;s19;s10s21;s23;s27;s1;s2;s3;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s32;s33;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.7815,7.2535,0;2.3134,8.0697,0;1.2491,6.3633,0;2.7875,7.1875,0;1.3136,8.1068,0;2.2648,1.2595,0;4.281,1.7859,0;3.7869,7.1521,0;5.6851,3.6051,0;2.6613,3.7025,0;4.2043,4.526,0;3.7299,5.4127,0;5.1516,2.7474,0;4.2607,6.2659,0;2.1835,4.5947,0;2.2543,6.3349,0;4.1392,2.7758,0;3.6709,3.6684,0;2.7204,5.447,0;6.7766,2.0978,0;1.782,7.2164,0;4.6702,3.6317,0;3.4947,1.1681,0;.8447,8.99,0;3.007,.5893,0;5.2092,1.4138,0;.5008,1.5426,0;5.6374,7.3463,0;.8053,3.5162,0;2.4741,2.2373,0;3.2521,6.2939,0;2.7084,.5503,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;.2818,7.272,0;2.5779,8.4941,0;.9845,5.939,0;4.2622,7.3073,0;3.717,7.6472,0;6.1097,3.341,0;5.9492,4.0297,0;2.1862,3.5469,0;2.7318,3.2075,0;4.5692,4.8679,0;3.4657,4.9882,0;5.0503,2.2577,0;4.633,5.9321,0;1.8124,4.9298,0;6.9622,2.5621,0;7.2409,1.9122,0;6.591,1.6335,0;2.2228,7.4525,0;1.3413,6.9803,0;1.5459,7.6571,0;4.6519,3.1321,0;4.6885,4.1314,0;5.1699,3.6134,0;3.1858,1.5613,0;3.8036,.7749,0;6.1014,7.16,0;.3416,3.7031,0;

Duplicates ChEBI180659_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180659_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180659_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180659_s0.sdf

Formula	C₂₇H₃₀Cl₂O₇
MW	537.44
InChIKey	NVZADOUZVHKHSK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	2.45
logP	3.84
PSA	114.04
MR	133.402
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.5869
PM7_Total_Energy_ev	-6320.97866
PM7_Electronic_Energy_ev	-65177.12483
PM7_Dipole_Debye	6.88138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.088
PM7_LUMO_Energy_ev	-0.865
PM7_COSMO_Area_square_ang	433.51
PM7_COSMO_Volue_cubic_ang	598.12
PM7_Electron_Affinity_ev	0.865
PM7_Ionization_Energy_ev	10.088
PM7_Energy_Gap_ev	9.223
PM7_Global_Hardness_ev	4.6115
PM7_Global_Softness_ev	0.21684918139434023
PM7_Chemical_Potential_ev	-5.4765
PM7_Electronigativity_ev	5.4765
PM7_Back_Donation_Energy_ev	-1.152875
PM7_Electrophilicity_ev	3.25187598937439
OPENEYE_Name	[(7~{S},8~{S},9~{R},10~{R},11~{S},13~{S},14~{R},16~{R},17~{R})-9-chloro-17-(2-chloroacetyl)-7,11-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
SMILES	c1cc(oc1)C(=O)OC2(C(CC3C2(CC(C4(C3C(CC5=CC(=O)C=CC54C)O)Cl)O)C)C)C(=O)CCl
Canonical_SMILES	ClCC(=O)[C@@]1(OC(=O)c2ccco2)[C@H](C)C[C@H]2[C@]1(C)C[C@H](O)[C@]1([C@@H]2[C@@H](O)CC2=CC(=O)C=C[C@@]12C)Cl
InChI	1/C27H30Cl2O7/c1-14-9-17-22-18(31)11-15-10-16(30)6-7-24(15,2)26(22,29)20(32)12-25(17,3)27(14,21(33)13-28)36-23(34)19-5-4-8-35-19/h4-8,10,14,17-18,20,22,31-32H,9,11-13H2,1-3H3
InChI_3D	1S/C27H30Cl2O7/c1-14-9-17-22-18(31)11-15-10-16(30)6-7-24(15,2)26(22,29)20(32)12-25(17,3)27(14,21(33)13-28)36-23(34)19-5-4-8-35-19/h4-8,10,14,17-18,20,22,31-32H,9,11-13H2,1-3H3/t14-,17-,18+,20+,22+,24-,25+,26-,27+/m1/s1
AuxInfo	1/0/N:24,25,26,1,2,5,7,3,13,6,12,14,27,17,8,9,15,18,4,19,11,16,10,20,22,23,21,36,35,28,32,33,30,29,31,34/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;d5;d6;s5s6;s4;;s8;;;s13;s15;s13;s12s16;s14;s7s8;s11s17;s14s15s21;s16s19s20;s17;s20;s22;s11;d9;d10;d11;s3s4;s18;s19;s10s21;s23;s27;s1;s2;s3;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s32;s33;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.7815,7.2535,0;2.3134,8.0697,0;1.2491,6.3633,0;2.7875,7.1875,0;1.3136,8.1068,0;2.2648,1.2595,0;4.281,1.7859,0;3.7869,7.1521,0;5.6851,3.6051,0;2.6613,3.7025,0;4.2043,4.526,0;3.7299,5.4127,0;5.1516,2.7474,0;4.2607,6.2659,0;2.1835,4.5947,0;2.2543,6.3349,0;4.1392,2.7758,0;3.6709,3.6684,0;2.7204,5.447,0;6.7766,2.0978,0;1.782,7.2164,0;4.6702,3.6317,0;3.4947,1.1681,0;.8447,8.99,0;3.007,.5893,0;5.2092,1.4138,0;.5008,1.5426,0;5.6374,7.3463,0;.8053,3.5162,0;2.4741,2.2373,0;3.2521,6.2939,0;2.7084,.5503,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;.2818,7.272,0;2.5779,8.4941,0;.9845,5.939,0;4.2622,7.3073,0;3.717,7.6472,0;6.1097,3.341,0;5.9492,4.0297,0;2.1862,3.5469,0;2.7318,3.2075,0;4.5692,4.8679,0;3.4657,4.9882,0;5.0503,2.2577,0;4.633,5.9321,0;1.8124,4.9298,0;6.9622,2.5621,0;7.2409,1.9122,0;6.591,1.6335,0;2.2228,7.4525,0;1.3413,6.9803,0;1.5459,7.6571,0;4.6519,3.1321,0;4.6885,4.1314,0;5.1699,3.6134,0;3.1858,1.5613,0;3.8036,.7749,0;6.1014,7.16,0;.3416,3.7031,0;
Duplicates	ChEBI180659_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180659_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180659_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180659_s0.sdf