CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190255_s0 (104350)

Formula C₃₅H₆₀O₄

MW 544.86

InChIKey AGSPYXOEGPQCDH-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 2

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 9.42

logP 7.3332

PSA 69.92

MR 160.945

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.72859

PM7_Total_Energy_ev -6292.13844

PM7_Electronic_Energy_ev -74752.17371

PM7_Dipole_Debye 2.50151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.625

PM7_LUMO_Energy_ev 1.463

PM7_COSMO_Area_square_ang 535.11

PM7_COSMO_Volue_cubic_ang 727.49

PM7_Electron_Affinity_ev -1.463

PM7_Ionization_Energy_ev 9.625

PM7_Energy_Gap_ev 11.088

PM7_Global_Hardness_ev 5.544

PM7_Global_Softness_ev 0.18037518037518038

PM7_Chemical_Potential_ev -4.081

PM7_Electronigativity_ev 4.081

PM7_Back_Donation_Energy_ev -1.386

PM7_Electrophilicity_ev 1.5020347222222221

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-5-[(3~{S})-3-[(3~{R},3~{a}~{S},5~{a}~{S},5~{b}~{R},7~{a}~{S},11~{a}~{R},11~{b}~{S},13~{a}~{S},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]butyl]tetrahydrofuran-2,3,4-triol

SMILES C1CC2(C3CCC4C5(CCC(C5CCC4(C3(CCC2C(C1)(C)C)C)C)C(C)CCC6C(C(C(O6)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)CC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)O

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

InChI_3D 1S/C35H60O4/c1-21(9-10-24-28(36)29(37)30(38)39-24)22-13-18-32(4)23(22)14-19-34(6)26(32)11-12-27-33(5)17-8-16-31(2,3)25(33)15-20-35(27,34)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:32,30,31,26,27,28,29,1,34,33,2,3,6,4,5,11,7,10,8,9,35,16,12,19,15,13,14,17,18,20,25,21,22,23,24,37,38,39,36/E:(2,3)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s1;s4;s5;s6;s1;s4;s2;s3;s5;s6s12;;s17;s17;s18;s10s12s13;s7s14s15;s8s13;s9s14s23;s11s15;s21;s22;s23;s24;s25;s25;;s19;s33;s16s32s34;s19s20;s17;s18;s20;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;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;s34;s35;s37;s38;s39;/rC:-1.5807,-9.1662,0;-3.2054,-5.511,0;-2.7992,-6.4248,0;-1.4406,-3.085,0;.1841,-6.7402,0;-3.9736,-2.479,0;-1.9869,-8.2524,0;-1.0344,-3.9988,0;-.2221,-5.8264,0;-3.9742,-3.479,0;-.5862,-9.2713,0;-2.4351,-2.9799,0;-2.6172,-4.7024,0;-1.8048,-6.5299,0;-.4041,-7.5489,0;-3.0224,-2.1705,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.0234,-3.7886,0;-1.3986,-7.4437,0;-1.6227,-4.8075,0;-1.2165,-5.7213,0;.002,-8.4626,0;-4.1951,-5.0884,0;-.9924,-8.3575,0;-2.211,-5.6161,0;-.8103,-6.6351,0;1.4534,-7.4849,0;1.2169,-9.7222,0;-4.1394,.3424,0;-1.9056,.241,0;-2.8194,-.1652,0;-3.7332,-.5714,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;1.8142,1.8173,0;-1.5461,-9.665,0;-2.0659,-9.2869,0;-3.6201,-5.7904,0;-3.5525,-5.1511,0;-2.7647,-6.9236,0;-3.2845,-6.5455,0;-1.4752,-2.5862,0;-.9554,-2.9644,0;.5988,-6.4608,0;.5312,-7.1001,0;-4.4709,-2.5309,0;-4.0773,-1.9898,0;-2.4016,-8.5317,0;-2.334,-7.8925,0;-.6197,-3.7195,0;-.6873,-4.3587,0;-.2566,-5.3276,0;.2632,-5.7057,0;-4.0785,-3.968,0;-4.4715,-3.4264,0;-.137,-9.4908,0;-.7243,-9.7519,0;-2.232,-3.4368,0;-2.323,-4.298,0;-2.0989,-6.9343,0;-.6983,-7.9532,0;-2.5892,-1.9208,0;-.4893,-.1031,0;.9488,-.4972,0;-.5571,1.3845,0;1.7697,.7476,0;-3.8237,-5.4232,0;-4.5665,-4.7536,0;-4.5299,-5.4597,0;-1.4493,-8.5606,0;-.5355,-8.1544,0;-.7893,-8.8144,0;-1.8066,-5.9103,0;-2.6153,-5.322,0;-2.5051,-6.0205,0;-1.2672,-6.8382,0;-.3534,-6.432,0;-.6072,-7.092,0;1.1741,-7.0702,0;1.7328,-7.8996,0;1.8681,-7.2056,0;1.5768,-9.3751,0;.8571,-10.0693,0;1.5641,-10.0821,0;-4.5963,.1393,0;-3.6825,.5455,0;-4.3425,.7993,0;-1.7025,-.2159,0;-2.1087,.6979,0;-2.6163,-.6221,0;-3.0225,.2917,0;-4.1901,-.7745,0;.638,-1.9443,0;2.8664,-.8424,0;1.5647,2.2506,0;

Duplicates ChEBI190255_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190255_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190255_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190255_s0.sdf

Formula	C₃₅H₆₀O₄
MW	544.86
InChIKey	AGSPYXOEGPQCDH-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	2
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	9.42
logP	7.3332
PSA	69.92
MR	160.945
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.72859
PM7_Total_Energy_ev	-6292.13844
PM7_Electronic_Energy_ev	-74752.17371
PM7_Dipole_Debye	2.50151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.625
PM7_LUMO_Energy_ev	1.463
PM7_COSMO_Area_square_ang	535.11
PM7_COSMO_Volue_cubic_ang	727.49
PM7_Electron_Affinity_ev	-1.463
PM7_Ionization_Energy_ev	9.625
PM7_Energy_Gap_ev	11.088
PM7_Global_Hardness_ev	5.544
PM7_Global_Softness_ev	0.18037518037518038
PM7_Chemical_Potential_ev	-4.081
PM7_Electronigativity_ev	4.081
PM7_Back_Donation_Energy_ev	-1.386
PM7_Electrophilicity_ev	1.5020347222222221
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-5-[(3~{S})-3-[(3~{R},3~{a}~{S},5~{a}~{S},5~{b}~{R},7~{a}~{S},11~{a}~{R},11~{b}~{S},13~{a}~{S},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]butyl]tetrahydrofuran-2,3,4-triol
SMILES	C1CC2(C3CCC4C5(CCC(C5CCC4(C3(CCC2C(C1)(C)C)C)C)C(C)CCC6C(C(C(O6)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)CC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C35H60O4/c1-21(9-10-24-28(36)29(37)30(38)39-24)22-13-18-32(4)23(22)14-19-34(6)26(32)11-12-27-33(5)17-8-16-31(2,3)25(33)15-20-35(27,34)7/h21-30,36-38H,8-20H2,1-7H3
InChI_3D	1S/C35H60O4/c1-21(9-10-24-28(36)29(37)30(38)39-24)22-13-18-32(4)23(22)14-19-34(6)26(32)11-12-27-33(5)17-8-16-31(2,3)25(33)15-20-35(27,34)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:32,30,31,26,27,28,29,1,34,33,2,3,6,4,5,11,7,10,8,9,35,16,12,19,15,13,14,17,18,20,25,21,22,23,24,37,38,39,36/E:(2,3)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s1;s4;s5;s6;s1;s4;s2;s3;s5;s6s12;;s17;s17;s18;s10s12s13;s7s14s15;s8s13;s9s14s23;s11s15;s21;s22;s23;s24;s25;s25;;s19;s33;s16s32s34;s19s20;s17;s18;s20;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;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;s34;s35;s37;s38;s39;/rC:-1.5807,-9.1662,0;-3.2054,-5.511,0;-2.7992,-6.4248,0;-1.4406,-3.085,0;.1841,-6.7402,0;-3.9736,-2.479,0;-1.9869,-8.2524,0;-1.0344,-3.9988,0;-.2221,-5.8264,0;-3.9742,-3.479,0;-.5862,-9.2713,0;-2.4351,-2.9799,0;-2.6172,-4.7024,0;-1.8048,-6.5299,0;-.4041,-7.5489,0;-3.0224,-2.1705,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.0234,-3.7886,0;-1.3986,-7.4437,0;-1.6227,-4.8075,0;-1.2165,-5.7213,0;.002,-8.4626,0;-4.1951,-5.0884,0;-.9924,-8.3575,0;-2.211,-5.6161,0;-.8103,-6.6351,0;1.4534,-7.4849,0;1.2169,-9.7222,0;-4.1394,.3424,0;-1.9056,.241,0;-2.8194,-.1652,0;-3.7332,-.5714,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;1.8142,1.8173,0;-1.5461,-9.665,0;-2.0659,-9.2869,0;-3.6201,-5.7904,0;-3.5525,-5.1511,0;-2.7647,-6.9236,0;-3.2845,-6.5455,0;-1.4752,-2.5862,0;-.9554,-2.9644,0;.5988,-6.4608,0;.5312,-7.1001,0;-4.4709,-2.5309,0;-4.0773,-1.9898,0;-2.4016,-8.5317,0;-2.334,-7.8925,0;-.6197,-3.7195,0;-.6873,-4.3587,0;-.2566,-5.3276,0;.2632,-5.7057,0;-4.0785,-3.968,0;-4.4715,-3.4264,0;-.137,-9.4908,0;-.7243,-9.7519,0;-2.232,-3.4368,0;-2.323,-4.298,0;-2.0989,-6.9343,0;-.6983,-7.9532,0;-2.5892,-1.9208,0;-.4893,-.1031,0;.9488,-.4972,0;-.5571,1.3845,0;1.7697,.7476,0;-3.8237,-5.4232,0;-4.5665,-4.7536,0;-4.5299,-5.4597,0;-1.4493,-8.5606,0;-.5355,-8.1544,0;-.7893,-8.8144,0;-1.8066,-5.9103,0;-2.6153,-5.322,0;-2.5051,-6.0205,0;-1.2672,-6.8382,0;-.3534,-6.432,0;-.6072,-7.092,0;1.1741,-7.0702,0;1.7328,-7.8996,0;1.8681,-7.2056,0;1.5768,-9.3751,0;.8571,-10.0693,0;1.5641,-10.0821,0;-4.5963,.1393,0;-3.6825,.5455,0;-4.3425,.7993,0;-1.7025,-.2159,0;-2.1087,.6979,0;-2.6163,-.6221,0;-3.0225,.2917,0;-4.1901,-.7745,0;.638,-1.9443,0;2.8664,-.8424,0;1.5647,2.2506,0;
Duplicates	ChEBI190255_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190255_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190255_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190255_s0.sdf