CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188100_s0 (102464)

Formula C₃₅H₆₀O₄

MW 544.86

InChIKey DLBNHZPSBNAXRQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 104

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 14

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 8.95

logP 6.9856

PSA 69.92

MR 160.945

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.03263

PM7_Total_Energy_ev -6291.24463

PM7_Electronic_Energy_ev -75135.01675

PM7_Dipole_Debye 2.53853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.605

PM7_LUMO_Energy_ev 1.462

PM7_COSMO_Area_square_ang 526.33

PM7_COSMO_Volue_cubic_ang 725.77

PM7_Electron_Affinity_ev -1.462

PM7_Ionization_Energy_ev 9.605

PM7_Energy_Gap_ev 11.067

PM7_Global_Hardness_ev 5.5335

PM7_Global_Softness_ev 0.18071744826963043

PM7_Chemical_Potential_ev -4.0715

PM7_Electronigativity_ev 4.0715

PM7_Back_Donation_Energy_ev -1.383375

PM7_Electrophilicity_ev 1.497886712749616

OPENEYE_Name (2~{S},3~{S},4~{S})-2-[(1~{S},3~{S})-3-[(3~{R},3~{a}~{S},5~{a}~{S},5~{b}~{S},7~{a}~{S},11~{a}~{S},11~{b}~{S},13~{a}~{R},13~{b}~{R})-5~{a},5~{b},8,8,11~{a},13~{b}-hexamethyl-1,2,3,3~{a},4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a}-hexadecahydrocyclopenta[a]chrysen-3-yl]-1-hydroxy-butyl]tetrahydrofuran-3,4-diol

SMILES C1CC2(C3CCC4C5(CCC(C5CCC4(C3(CCC2C(C1)(C)C)C)C)C(C)CC(C6C(C(CO6)O)O)O)C)C

Canonical_SMILES C[C@H]([C@H]1CC[C@@]2([C@H]1CC[C@]1([C@@H]2CC[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C)C[C@@H]([C@@H]1OC[C@@H]([C@@H]1O)O)O

InChI 1/C35H60O4/c1-21(19-24(36)30-29(38)25(37)20-39-30)22-11-16-32(4)23(22)12-17-34(6)27(32)9-10-28-33(5)15-8-14-31(2,3)26(33)13-18-35(28,34)7/h21-30,36-38H,8-20H2,1-7H3

InChI_3D 1S/C35H60O4/c1-21(19-24(36)30-29(38)25(37)20-39-30)22-11-16-32(4)23(22)12-17-34(6)27(32)9-10-28-33(5)15-8-14-31(2,3)26(33)13-18-35(28,34)7/h21-30,36-38H,8-20H2,1-7H3/t21-,22+,23-,24-,25-,26-,27+,28-,29-,30-,32+,33-,34-,35-/m0/s1

AuxInfo 1/0/N:32,30,31,26,27,28,29,1,2,3,6,4,5,11,7,10,8,9,33,12,34,17,13,35,18,16,14,15,19,20,25,21,22,23,24,39,37,38,36/E:(2,3)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s1;s4;s5;s6;s1;;s4;s2;s3;s5;s6s13;s12;s18;s19;s10s13s14;s7s15s16;s8s14;s9s15s23;s11s16;s21;s22;s23;s24;s25;s25;;;s17s32s33;s20s33;s12s20;s18;s19;s35;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s35;s37;s38;s39;/rC:8.5073,10.339,0;6.5036,6.877,0;7.0045,7.7425,0;3.5036,6.8802,0;5.5073,10.3421,0;4.5011,4.4742,0;8.0064,9.4735,0;4.0045,7.7457,0;5.0064,9.4767,0;5.3107,5.0612,0;8.0082,11.2055,0;-.3065,.9518,0;4.0027,6.0136,0;5.5036,6.878,0;6.5055,8.609,0;6.5073,10.3411,0;3.6927,5.0629,0;;1.0015,0,0;1.3133,.9518,0;5.0027,6.0126,0;7.0064,9.4745,0;5.0045,7.7446,0;5.5055,8.6101,0;7.0082,11.2066,0;6.7429,5.8278,0;6.0064,9.4756,0;6.0045,7.7435,0;3.7555,8.612,0;5.3644,11.8069,0;7.314,12.9297,0;1.9506,4.0492,0;2.3151,2.6828,0;2.8161,3.5483,0;1.8142,1.8173,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;2.6797,1.3164,0;8.8907,10.6599,0;8.89,10.0172,0;6.9733,6.7055,0;6.4163,6.3847,0;7.3879,8.0635,0;7.3872,7.4207,0;3.1203,6.5592,0;3.1209,7.202,0;5.0377,10.5137,0;5.5947,10.8345,0;4.8352,4.1023,0;4.1661,4.103,0;8.4761,9.3019,0;7.919,8.9811,0;3.5349,7.9172,0;4.0919,8.238,0;4.623,9.1557,0;4.6237,9.7985,0;5.7677,5.2641,0;5.5602,4.6279,0;7.9219,11.698,0;8.4783,11.376,0;-.7634,.7487,0;-.5571,1.3845,0;4.2962,5.6088,0;5.0036,6.8786,0;7.0055,8.6085,0;7.0073,10.3405,0;3.2361,5.2667,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;6.7957,6.325,0;6.6901,5.3306,0;7.2401,5.775,0;6.0059,8.9756,0;6.0069,9.9756,0;5.5064,9.4761,0;6.0051,8.2435,0;6.004,7.2435,0;6.5045,7.743,0;3.7549,8.112,0;3.756,9.112,0;3.2555,8.6125,0;5.1929,11.3372,0;5.5359,12.2765,0;4.8947,11.9784,0;6.8216,13.017,0;7.8063,12.8423,0;7.4013,13.422,0;1.7001,3.6165,0;2.201,4.4819,0;1.5178,4.2997,0;2.7479,2.4323,0;1.8824,2.9332,0;3.2488,3.2978,0;1.3815,2.0678,0;-.2234,-2.0341,0;2.8664,-.8424,0;2.6792,.8164,0;

Duplicates ChEBI188100_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188100_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188100_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188100_s0.sdf

Formula	C₃₅H₆₀O₄
MW	544.86
InChIKey	DLBNHZPSBNAXRQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	104
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	14
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	8.95
logP	6.9856
PSA	69.92
MR	160.945
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.03263
PM7_Total_Energy_ev	-6291.24463
PM7_Electronic_Energy_ev	-75135.01675
PM7_Dipole_Debye	2.53853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.605
PM7_LUMO_Energy_ev	1.462
PM7_COSMO_Area_square_ang	526.33
PM7_COSMO_Volue_cubic_ang	725.77
PM7_Electron_Affinity_ev	-1.462
PM7_Ionization_Energy_ev	9.605
PM7_Energy_Gap_ev	11.067
PM7_Global_Hardness_ev	5.5335
PM7_Global_Softness_ev	0.18071744826963043
PM7_Chemical_Potential_ev	-4.0715
PM7_Electronigativity_ev	4.0715
PM7_Back_Donation_Energy_ev	-1.383375
PM7_Electrophilicity_ev	1.497886712749616
OPENEYE_Name	(2~{S},3~{S},4~{S})-2-[(1~{S},3~{S})-3-[(3~{R},3~{a}~{S},5~{a}~{S},5~{b}~{S},7~{a}~{S},11~{a}~{S},11~{b}~{S},13~{a}~{R},13~{b}~{R})-5~{a},5~{b},8,8,11~{a},13~{b}-hexamethyl-1,2,3,3~{a},4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a}-hexadecahydrocyclopenta[a]chrysen-3-yl]-1-hydroxy-butyl]tetrahydrofuran-3,4-diol
SMILES	C1CC2(C3CCC4C5(CCC(C5CCC4(C3(CCC2C(C1)(C)C)C)C)C(C)CC(C6C(C(CO6)O)O)O)C)C
Canonical_SMILES	C[C@H]([C@H]1CC[C@@]2([C@H]1CC[C@]1([C@@H]2CC[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C)C[C@@H]([C@@H]1OC[C@@H]([C@@H]1O)O)O
InChI	1/C35H60O4/c1-21(19-24(36)30-29(38)25(37)20-39-30)22-11-16-32(4)23(22)12-17-34(6)27(32)9-10-28-33(5)15-8-14-31(2,3)26(33)13-18-35(28,34)7/h21-30,36-38H,8-20H2,1-7H3
InChI_3D	1S/C35H60O4/c1-21(19-24(36)30-29(38)25(37)20-39-30)22-11-16-32(4)23(22)12-17-34(6)27(32)9-10-28-33(5)15-8-14-31(2,3)26(33)13-18-35(28,34)7/h21-30,36-38H,8-20H2,1-7H3/t21-,22+,23-,24-,25-,26-,27+,28-,29-,30-,32+,33-,34-,35-/m0/s1
AuxInfo	1/0/N:32,30,31,26,27,28,29,1,2,3,6,4,5,11,7,10,8,9,33,12,34,17,13,35,18,16,14,15,19,20,25,21,22,23,24,39,37,38,36/E:(2,3)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s1;s4;s5;s6;s1;;s4;s2;s3;s5;s6s13;s12;s18;s19;s10s13s14;s7s15s16;s8s14;s9s15s23;s11s16;s21;s22;s23;s24;s25;s25;;;s17s32s33;s20s33;s12s20;s18;s19;s35;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s35;s37;s38;s39;/rC:8.5073,10.339,0;6.5036,6.877,0;7.0045,7.7425,0;3.5036,6.8802,0;5.5073,10.3421,0;4.5011,4.4742,0;8.0064,9.4735,0;4.0045,7.7457,0;5.0064,9.4767,0;5.3107,5.0612,0;8.0082,11.2055,0;-.3065,.9518,0;4.0027,6.0136,0;5.5036,6.878,0;6.5055,8.609,0;6.5073,10.3411,0;3.6927,5.0629,0;;1.0015,0,0;1.3133,.9518,0;5.0027,6.0126,0;7.0064,9.4745,0;5.0045,7.7446,0;5.5055,8.6101,0;7.0082,11.2066,0;6.7429,5.8278,0;6.0064,9.4756,0;6.0045,7.7435,0;3.7555,8.612,0;5.3644,11.8069,0;7.314,12.9297,0;1.9506,4.0492,0;2.3151,2.6828,0;2.8161,3.5483,0;1.8142,1.8173,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;2.6797,1.3164,0;8.8907,10.6599,0;8.89,10.0172,0;6.9733,6.7055,0;6.4163,6.3847,0;7.3879,8.0635,0;7.3872,7.4207,0;3.1203,6.5592,0;3.1209,7.202,0;5.0377,10.5137,0;5.5947,10.8345,0;4.8352,4.1023,0;4.1661,4.103,0;8.4761,9.3019,0;7.919,8.9811,0;3.5349,7.9172,0;4.0919,8.238,0;4.623,9.1557,0;4.6237,9.7985,0;5.7677,5.2641,0;5.5602,4.6279,0;7.9219,11.698,0;8.4783,11.376,0;-.7634,.7487,0;-.5571,1.3845,0;4.2962,5.6088,0;5.0036,6.8786,0;7.0055,8.6085,0;7.0073,10.3405,0;3.2361,5.2667,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;6.7957,6.325,0;6.6901,5.3306,0;7.2401,5.775,0;6.0059,8.9756,0;6.0069,9.9756,0;5.5064,9.4761,0;6.0051,8.2435,0;6.004,7.2435,0;6.5045,7.743,0;3.7549,8.112,0;3.756,9.112,0;3.2555,8.6125,0;5.1929,11.3372,0;5.5359,12.2765,0;4.8947,11.9784,0;6.8216,13.017,0;7.8063,12.8423,0;7.4013,13.422,0;1.7001,3.6165,0;2.201,4.4819,0;1.5178,4.2997,0;2.7479,2.4323,0;1.8824,2.9332,0;3.2488,3.2978,0;1.3815,2.0678,0;-.2234,-2.0341,0;2.8664,-.8424,0;2.6792,.8164,0;
Duplicates	ChEBI188100_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188100_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188100_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188100_s0.sdf