CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183955 (98702)

Formula C₃₀H₄₅ClO₆

MW 537.13

InChIKey CWHJIJJSDGEHNS-XWQTZBKQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.15

logP 5.488

PSA 115.06

MR 144.643

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -328.38417

PM7_Total_Energy_ev -6333.48608

PM7_Electronic_Energy_ev -70651.81726

PM7_Dipole_Debye 5.31066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.454

PM7_LUMO_Energy_ev 0.669

PM7_COSMO_Area_square_ang 465.98

PM7_COSMO_Volue_cubic_ang 656.79

PM7_Electron_Affinity_ev -0.669

PM7_Ionization_Energy_ev 9.454

PM7_Energy_Gap_ev 10.123

PM7_Global_Hardness_ev 5.0615

PM7_Global_Softness_ev 0.19756989034871086

PM7_Chemical_Potential_ev -4.3925

PM7_Electronigativity_ev 4.3925

PM7_Back_Donation_Energy_ev -1.265375

PM7_Electrophilicity_ev 1.9059622888471797

OPENEYE_Name (2~{S},3~{R},4~{S},4~{a}~{R},6~{a}~{R},8~{a}~{S},12~{a}~{S},13~{S},14~{a}~{R},14~{b}~{R})-13-(chloromethyl)-2,3-dihydroxy-4,6~{a},11,11,14~{b}-pentamethyl-2,3,4~{a},5,6,7,8,9,10,12,12~{a},13,14,14~{a}-tetradecahydro-1~{H}-picene-4,8~{a}-dicarboxylic acid

SMILES C12=C(C3CC(CCC3(CC1)C(=O)O)(C)C)C(CC4C2(CCC5C4(CC(C(C5(C(=O)O)C)O)O)C)C)CCl

Canonical_SMILES ClC[C@H]1C[C@H]2[C@@](C3=C1[C@@H]1CC(C)(C)CC[C@@]1(CC3)C(=O)O)(C)CC[C@@H]1[C@]2(C)C[C@H](O)[C@@H]([C@@]1(C)C(=O)O)O

InChI 1/C30H45ClO6/c1-26(2)10-11-30(25(36)37)9-6-17-22(18(30)13-26)16(15-31)12-21-27(17,3)8-7-20-28(21,4)14-19(32)23(33)29(20,5)24(34)35/h16,18-21,23,32-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/f/h34,36H

InChI_3D 1S/C30H45ClO6/c1-26(2)10-11-30(25(36)37)9-6-17-22(18(30)13-26)16(15-31)12-21-27(17,3)8-7-20-28(21,4)14-19(32)23(33)29(20,5)24(34)35/h16,18-21,23,32-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t16-,18+,19+,20-,21+,23+,27+,28+,29+,30-/m1/s1

AuxInfo 1/1/N:28,29,25,27,26,5,7,8,6,10,9,12,11,13,30,15,1,14,18,16,17,2,19,4,3,24,20,23,22,21,37,35,36,32,34,31,33/E:(1,2)(34,35)(36,37)/F:28,29,25,27,26,5,7,8,6,10,9,12,11,13,30,15,1,14,18,16,17,2,19,4,3,24,20,23,22,21,37,35,36,34,32,33,31/E:(1,2)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s5;;s7;;s9;;;;s2s11;s2s12;s7;s12;s13;s18;s1s8s17;s3s6s9s14;s4s16s19;s13s16s17;s10s11;s20;s22;s23;s24;s24;s15;d3;d4;s3;s4;s18;s19;s30;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s33;s34;s35;s36;/rC:3.5317,1.0396,0;2.6493,1.5422,0;1.7763,-1.7449,0;8.7278,3.411,0;3.5418,.0098,0;2.6562,-.5039,0;6.1565,1.5628,0;5.281,1.0517,0;.8855,-.5114,0;;.8832,1.536,0;3.5105,3.0678,0;5.2574,4.0777,0;1.7692,1.0293,0;2.6401,2.5522,0;6.1432,2.582,0;4.3987,2.5674,0;6.1179,4.5898,0;6.9982,4.0965,0;4.4023,1.5534,0;1.7702,.0051,0;7.0072,3.0915,0;5.2686,3.0777,0;.0015,1.0247,0;3.533,2.0477,0;7.6207,1.4526,0;6.1298,3.586,0;-1.722,.7214,0;-.5983,2.6687,0;2.0243,4.1903,0;.912,-2.2479,0;9.3775,2.6507,0;2.6441,-2.2419,0;9.0613,4.3537,0;4.9756,5.9155,0;7.5777,5.7478,0;1.6725,5.1263,0;4.0336,.1002,0;3.715,-.4593,0;2.9784,-.8863,0;2.3356,-.8876,0;6.648,1.6547,0;6.3311,1.0943,0;5.6042,.6702,0;4.9615,.6671,0;1.2081,-.8934,0;.5647,-.8949,0;-.1713,-.4697,0;-.4923,.0873,0;.5608,1.9182,0;1.2033,1.9201,0;3.1849,3.4473,0;3.8278,3.4543,0;4.7661,3.985,0;5.0805,4.5454,0;2.2028,.7804,0;2.1486,2.4606,0;5.7128,2.3275,0;4.833,2.3197,0;6.4343,4.977,0;7.4915,4.0147,0;3.2859,1.6131,0;3.7802,2.4824,0;3.0984,2.2949,0;8.089,1.6279,0;7.1525,1.2773,0;7.796,.9843,0;5.8757,4.0166,0;6.3839,3.1554,0;6.5604,3.8401,0;-1.6354,.229,0;-1.8087,1.2138,0;-2.2144,.6347,0;-1.068,2.4973,0;-.1286,2.8401,0;-.7697,3.1384,0;2.4924,4.3662,0;1.5563,4.0144,0;2.6458,-2.7419,0;9.5529,4.445,0;5.1404,6.3876,0;8.0691,5.8403,0;

Duplicates ChEBI183955

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183955.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183955.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183955.sdf

Formula	C₃₀H₄₅ClO₆
MW	537.13
InChIKey	CWHJIJJSDGEHNS-XWQTZBKQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.15
logP	5.488
PSA	115.06
MR	144.643
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-328.38417
PM7_Total_Energy_ev	-6333.48608
PM7_Electronic_Energy_ev	-70651.81726
PM7_Dipole_Debye	5.31066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.454
PM7_LUMO_Energy_ev	0.669
PM7_COSMO_Area_square_ang	465.98
PM7_COSMO_Volue_cubic_ang	656.79
PM7_Electron_Affinity_ev	-0.669
PM7_Ionization_Energy_ev	9.454
PM7_Energy_Gap_ev	10.123
PM7_Global_Hardness_ev	5.0615
PM7_Global_Softness_ev	0.19756989034871086
PM7_Chemical_Potential_ev	-4.3925
PM7_Electronigativity_ev	4.3925
PM7_Back_Donation_Energy_ev	-1.265375
PM7_Electrophilicity_ev	1.9059622888471797
OPENEYE_Name	(2~{S},3~{R},4~{S},4~{a}~{R},6~{a}~{R},8~{a}~{S},12~{a}~{S},13~{S},14~{a}~{R},14~{b}~{R})-13-(chloromethyl)-2,3-dihydroxy-4,6~{a},11,11,14~{b}-pentamethyl-2,3,4~{a},5,6,7,8,9,10,12,12~{a},13,14,14~{a}-tetradecahydro-1~{H}-picene-4,8~{a}-dicarboxylic acid
SMILES	C12=C(C3CC(CCC3(CC1)C(=O)O)(C)C)C(CC4C2(CCC5C4(CC(C(C5(C(=O)O)C)O)O)C)C)CCl
Canonical_SMILES	ClC[C@H]1C[C@H]2[C@@](C3=C1[C@@H]1CC(C)(C)CC[C@@]1(CC3)C(=O)O)(C)CC[C@@H]1[C@]2(C)C[C@H](O)[C@@H]([C@@]1(C)C(=O)O)O
InChI	1/C30H45ClO6/c1-26(2)10-11-30(25(36)37)9-6-17-22(18(30)13-26)16(15-31)12-21-27(17,3)8-7-20-28(21,4)14-19(32)23(33)29(20,5)24(34)35/h16,18-21,23,32-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/f/h34,36H
InChI_3D	1S/C30H45ClO6/c1-26(2)10-11-30(25(36)37)9-6-17-22(18(30)13-26)16(15-31)12-21-27(17,3)8-7-20-28(21,4)14-19(32)23(33)29(20,5)24(34)35/h16,18-21,23,32-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t16-,18+,19+,20-,21+,23+,27+,28+,29+,30-/m1/s1
AuxInfo	1/1/N:28,29,25,27,26,5,7,8,6,10,9,12,11,13,30,15,1,14,18,16,17,2,19,4,3,24,20,23,22,21,37,35,36,32,34,31,33/E:(1,2)(34,35)(36,37)/F:28,29,25,27,26,5,7,8,6,10,9,12,11,13,30,15,1,14,18,16,17,2,19,4,3,24,20,23,22,21,37,35,36,34,32,33,31/E:(1,2)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s5;;s7;;s9;;;;s2s11;s2s12;s7;s12;s13;s18;s1s8s17;s3s6s9s14;s4s16s19;s13s16s17;s10s11;s20;s22;s23;s24;s24;s15;d3;d4;s3;s4;s18;s19;s30;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s33;s34;s35;s36;/rC:3.5317,1.0396,0;2.6493,1.5422,0;1.7763,-1.7449,0;8.7278,3.411,0;3.5418,.0098,0;2.6562,-.5039,0;6.1565,1.5628,0;5.281,1.0517,0;.8855,-.5114,0;;.8832,1.536,0;3.5105,3.0678,0;5.2574,4.0777,0;1.7692,1.0293,0;2.6401,2.5522,0;6.1432,2.582,0;4.3987,2.5674,0;6.1179,4.5898,0;6.9982,4.0965,0;4.4023,1.5534,0;1.7702,.0051,0;7.0072,3.0915,0;5.2686,3.0777,0;.0015,1.0247,0;3.533,2.0477,0;7.6207,1.4526,0;6.1298,3.586,0;-1.722,.7214,0;-.5983,2.6687,0;2.0243,4.1903,0;.912,-2.2479,0;9.3775,2.6507,0;2.6441,-2.2419,0;9.0613,4.3537,0;4.9756,5.9155,0;7.5777,5.7478,0;1.6725,5.1263,0;4.0336,.1002,0;3.715,-.4593,0;2.9784,-.8863,0;2.3356,-.8876,0;6.648,1.6547,0;6.3311,1.0943,0;5.6042,.6702,0;4.9615,.6671,0;1.2081,-.8934,0;.5647,-.8949,0;-.1713,-.4697,0;-.4923,.0873,0;.5608,1.9182,0;1.2033,1.9201,0;3.1849,3.4473,0;3.8278,3.4543,0;4.7661,3.985,0;5.0805,4.5454,0;2.2028,.7804,0;2.1486,2.4606,0;5.7128,2.3275,0;4.833,2.3197,0;6.4343,4.977,0;7.4915,4.0147,0;3.2859,1.6131,0;3.7802,2.4824,0;3.0984,2.2949,0;8.089,1.6279,0;7.1525,1.2773,0;7.796,.9843,0;5.8757,4.0166,0;6.3839,3.1554,0;6.5604,3.8401,0;-1.6354,.229,0;-1.8087,1.2138,0;-2.2144,.6347,0;-1.068,2.4973,0;-.1286,2.8401,0;-.7697,3.1384,0;2.4924,4.3662,0;1.5563,4.0144,0;2.6458,-2.7419,0;9.5529,4.445,0;5.1404,6.3876,0;8.0691,5.8403,0;
Duplicates	ChEBI183955
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183955.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183955.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183955.sdf