CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181551_s0 (97069)

Formula C₃₀H₄₄O₅

MW 484.67

InChIKey KLJFTUNIPQRKKH-RPGFEBOUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.89

logP 6.3624

PSA 91.67

MR 137.724

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.40717

PM7_Total_Energy_ev -5756.51951

PM7_Electronic_Energy_ev -65108.48675

PM7_Dipole_Debye 4.5298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.607

PM7_LUMO_Energy_ev 0.875

PM7_COSMO_Area_square_ang 428.25

PM7_COSMO_Volue_cubic_ang 611.31

PM7_Electron_Affinity_ev -0.875

PM7_Ionization_Energy_ev 9.607

PM7_Energy_Gap_ev 10.482

PM7_Global_Hardness_ev 5.241

PM7_Global_Softness_ev 0.19080328181644723

PM7_Chemical_Potential_ev -4.366

PM7_Electronigativity_ev 4.366

PM7_Back_Donation_Energy_ev -1.31025

PM7_Electrophilicity_ev 1.8185418813203587

OPENEYE_Name (1~{S},3~{a}~{S},5~{a}~{S},5~{b}~{S},7~{a}~{R},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{R})-1-isopropenyl-5~{b},8,8,11~{a}-tetramethyl-9-oxo-2,3,4,5,6,7,7~{a},10,11,11~{b},12,13,13~{a},13~{b}-tetradecahydro-1~{H}-cyclopenta[a]chrysene-3~{a},5~{a}-dicarboxylic acid

SMILES C1(=O)CCC2(C(C1(C)C)CCC3(C2CCC4C3(CCC5(C4C(CC5)C(=C)C)C(=O)O)C(=O)O)C)C

Canonical_SMILES CC(=C)[C@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@]([C@@]1(CC2)C(=O)O)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C(=O)O

InChI 1/C30H44O5/c1-17(2)18-9-14-29(24(32)33)15-16-30(25(34)35)19(23(18)29)7-8-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,30)6/h18-21,23H,1,7-16H2,2-6H3,(H,32,33)(H,34,35)/f/h32,34H

InChI_3D 1S/C30H44O5/c1-17(2)18-9-14-29(24(32)33)15-16-30(25(34)35)19(23(18)29)7-8-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,30)6/h18-21,23H,1,7-16H2,2-6H3,(H,32,33)(H,34,35)/t18-,19-,20+,21-,23-,27+,28+,29+,30-/m1/s1

AuxInfo 1/1/N:2,26,27,28,29,30,9,10,8,11,6,7,15,12,13,14,3,16,17,18,19,1,20,4,5,21,24,25,22,23,31,32,34,33,35/E:(3,4)(32,33)(34,35)/F:2,26,27,28,29,30,9,10,8,11,6,7,15,12,13,14,3,16,17,18,19,1,20,4,5,21,24,25,22,23,31,34,32,35,33/E:(3,4)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s1;s6;;;s9;;s8;;s13;s11;s3s8;s9;s11;s10;s16s17;s1s18;s4s12s13s20;s5s14s17;s7s18s19;s15s19s23;s3;s21;s21;s24;s25;d1;d4;d5;s4;s5;s2;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s34;s35;/rC:;2.691,-7.8793,0;2.191,-7.0132,0;5.7404,-5.3791,0;3.875,-4.9796,0;-.5,-.866,0;0,-1.7321,0;3.5,-6.735,0;1.5,-4.3301,0;1,-3.4641,0;2.5,-.866,0;4.309,-6.1472,0;4.5,-4.3301,0;4,-3.4641,0;3,-1.7321,0;2.691,-6.1472,0;2.5,-4.3301,0;1.5,-.866,0;1.5,-2.5981,0;3,-5.1962,0;1,0,0;4,-5.1962,0;3,-3.4641,0;1,-1.7321,0;2.5,-2.5981,0;1.191,-7.0132,0;.8264,.9848,0;2.6445,.5985,0;.5,-.866,0;2,-1.7321,0;-.5,.866,0;6.1471,-6.2926,0;4.875,-4.9796,0;6.3282,-4.5701,0;3.375,-5.8457,0;2.441,-8.3123,0;3.191,-7.8793,0;-.883,-1.1874,0;-.883,-.5446,0;.0868,-2.2245,0;-.4698,-1.9031,0;3.8346,-7.1066,0;3.1654,-7.1066,0;1.5868,-4.8225,0;1.0302,-4.5011,0;.617,-3.7855,0;.617,-3.1427,0;2.4132,-.3736,0;2.9698,-.695,0;4.7658,-5.9438,0;4.559,-6.5802,0;4.883,-4.0087,0;4.883,-4.6515,0;3.9132,-2.9717,0;4.4698,-3.2931,0;3.383,-1.4107,0;3.383,-2.0534,0;2.2342,-5.9438,0;2.25,-3.8971,0;1.25,-1.299,0;1.75,-3.0311,0;2.5027,-5.2484,0;1.191,-6.5132,0;.691,-7.0132,0;1.191,-7.5132,0;.3339,.898,0;1.3188,1.0716,0;.7395,1.4772,0;2.8155,.1287,0;2.4735,1.0684,0;3.1143,.7695,0;.933,-.616,0;.25,-.433,0;.067,-1.116,0;1.567,-1.9821,0;2.433,-1.4821,0;1.75,-1.299,0;6.8255,-4.6223,0;3.625,-6.2787,0;

Duplicates ChEBI181551_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181551_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181551_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181551_s0.sdf

Formula	C₃₀H₄₄O₅
MW	484.67
InChIKey	KLJFTUNIPQRKKH-RPGFEBOUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.89
logP	6.3624
PSA	91.67
MR	137.724
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.40717
PM7_Total_Energy_ev	-5756.51951
PM7_Electronic_Energy_ev	-65108.48675
PM7_Dipole_Debye	4.5298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.607
PM7_LUMO_Energy_ev	0.875
PM7_COSMO_Area_square_ang	428.25
PM7_COSMO_Volue_cubic_ang	611.31
PM7_Electron_Affinity_ev	-0.875
PM7_Ionization_Energy_ev	9.607
PM7_Energy_Gap_ev	10.482
PM7_Global_Hardness_ev	5.241
PM7_Global_Softness_ev	0.19080328181644723
PM7_Chemical_Potential_ev	-4.366
PM7_Electronigativity_ev	4.366
PM7_Back_Donation_Energy_ev	-1.31025
PM7_Electrophilicity_ev	1.8185418813203587
OPENEYE_Name	(1~{S},3~{a}~{S},5~{a}~{S},5~{b}~{S},7~{a}~{R},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{R})-1-isopropenyl-5~{b},8,8,11~{a}-tetramethyl-9-oxo-2,3,4,5,6,7,7~{a},10,11,11~{b},12,13,13~{a},13~{b}-tetradecahydro-1~{H}-cyclopenta[a]chrysene-3~{a},5~{a}-dicarboxylic acid
SMILES	C1(=O)CCC2(C(C1(C)C)CCC3(C2CCC4C3(CCC5(C4C(CC5)C(=C)C)C(=O)O)C(=O)O)C)C
Canonical_SMILES	CC(=C)[C@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@]([C@@]1(CC2)C(=O)O)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C(=O)O
InChI	1/C30H44O5/c1-17(2)18-9-14-29(24(32)33)15-16-30(25(34)35)19(23(18)29)7-8-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,30)6/h18-21,23H,1,7-16H2,2-6H3,(H,32,33)(H,34,35)/f/h32,34H
InChI_3D	1S/C30H44O5/c1-17(2)18-9-14-29(24(32)33)15-16-30(25(34)35)19(23(18)29)7-8-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,30)6/h18-21,23H,1,7-16H2,2-6H3,(H,32,33)(H,34,35)/t18-,19-,20+,21-,23-,27+,28+,29+,30-/m1/s1
AuxInfo	1/1/N:2,26,27,28,29,30,9,10,8,11,6,7,15,12,13,14,3,16,17,18,19,1,20,4,5,21,24,25,22,23,31,32,34,33,35/E:(3,4)(32,33)(34,35)/F:2,26,27,28,29,30,9,10,8,11,6,7,15,12,13,14,3,16,17,18,19,1,20,4,5,21,24,25,22,23,31,34,32,35,33/E:(3,4)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s1;s6;;;s9;;s8;;s13;s11;s3s8;s9;s11;s10;s16s17;s1s18;s4s12s13s20;s5s14s17;s7s18s19;s15s19s23;s3;s21;s21;s24;s25;d1;d4;d5;s4;s5;s2;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s34;s35;/rC:;2.691,-7.8793,0;2.191,-7.0132,0;5.7404,-5.3791,0;3.875,-4.9796,0;-.5,-.866,0;0,-1.7321,0;3.5,-6.735,0;1.5,-4.3301,0;1,-3.4641,0;2.5,-.866,0;4.309,-6.1472,0;4.5,-4.3301,0;4,-3.4641,0;3,-1.7321,0;2.691,-6.1472,0;2.5,-4.3301,0;1.5,-.866,0;1.5,-2.5981,0;3,-5.1962,0;1,0,0;4,-5.1962,0;3,-3.4641,0;1,-1.7321,0;2.5,-2.5981,0;1.191,-7.0132,0;.8264,.9848,0;2.6445,.5985,0;.5,-.866,0;2,-1.7321,0;-.5,.866,0;6.1471,-6.2926,0;4.875,-4.9796,0;6.3282,-4.5701,0;3.375,-5.8457,0;2.441,-8.3123,0;3.191,-7.8793,0;-.883,-1.1874,0;-.883,-.5446,0;.0868,-2.2245,0;-.4698,-1.9031,0;3.8346,-7.1066,0;3.1654,-7.1066,0;1.5868,-4.8225,0;1.0302,-4.5011,0;.617,-3.7855,0;.617,-3.1427,0;2.4132,-.3736,0;2.9698,-.695,0;4.7658,-5.9438,0;4.559,-6.5802,0;4.883,-4.0087,0;4.883,-4.6515,0;3.9132,-2.9717,0;4.4698,-3.2931,0;3.383,-1.4107,0;3.383,-2.0534,0;2.2342,-5.9438,0;2.25,-3.8971,0;1.25,-1.299,0;1.75,-3.0311,0;2.5027,-5.2484,0;1.191,-6.5132,0;.691,-7.0132,0;1.191,-7.5132,0;.3339,.898,0;1.3188,1.0716,0;.7395,1.4772,0;2.8155,.1287,0;2.4735,1.0684,0;3.1143,.7695,0;.933,-.616,0;.25,-.433,0;.067,-1.116,0;1.567,-1.9821,0;2.433,-1.4821,0;1.75,-1.299,0;6.8255,-4.6223,0;3.625,-6.2787,0;
Duplicates	ChEBI181551_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181551_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181551_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181551_s0.sdf