CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181300_s0 (96905)

Formula C₂₁H₃₀O₄

MW 346.47

InChIKey KOATXBNOVXBDJE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 3.4445

PSA 66.76

MR 98.9436

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.02371

PM7_Total_Energy_ev -4165.75972

PM7_Electronic_Energy_ev -34618.59828

PM7_Dipole_Debye 4.52667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.316

PM7_LUMO_Energy_ev -0.029

PM7_COSMO_Area_square_ang 376.54

PM7_COSMO_Volue_cubic_ang 449.67

PM7_Electron_Affinity_ev 0.029

PM7_Ionization_Energy_ev 9.316

PM7_Energy_Gap_ev 9.287

PM7_Global_Hardness_ev 4.6435

PM7_Global_Softness_ev 0.2153547970281038

PM7_Chemical_Potential_ev -4.6725

PM7_Electronigativity_ev 4.6725

PM7_Back_Donation_Energy_ev -1.160875

PM7_Electrophilicity_ev 2.3508405566921504

OPENEYE_Name (3~{a}~{S},7~{R},9~{a}~{R})-7-hydroxy-1-[(~{E},1~{R})-6-hydroxy-1,5-dimethyl-hex-4-enyl]-3~{a}-methyl-3,5,6,7,9,9~{a}-hexahydrocyclopenta[b]chromen-8-one

SMILES C1=C(C2CC3=C(CCC(C3=O)O)OC2(C1)C)C(C)CCC=C(C)CO

Canonical_SMILES OC/C(=C/CC[C@H](C1=CC[C@]2([C@@H]1CC1=C(O2)CC[C@H](C1=O)O)C)C)/C

InChI 1/C21H30O4/c1-13(12-22)5-4-6-14(2)15-9-10-21(3)17(15)11-16-19(25-21)8-7-18(23)20(16)24/h5,9,14,17-18,22-23H,4,6-8,10-12H2,1-3H3

InChI_3D 1S/C21H30O4/c1-13(12-22)5-4-6-14(2)15-9-10-21(3)17(15)11-16-19(25-21)8-7-18(23)20(16)24/h5,9,14,17-18,22-23H,4,6-8,10-12H2,1-3H3/b13-5+/t14-,17-,18-,21+/m1/s1

AuxInfo 1/0/N:15,17,16,18,6,20,11,10,1,8,9,19,7,21,3,2,12,13,4,5,14,25,24,22,23/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;;w6;s1;s2;s4;s10;s3s9;s5s11;s8s12;s7;s14;;s6;s7;s18;s3s17s20;d5;s4s14;s13;s19;s1;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s25;/rC:5.0234,-.5047,0;1.7371,-1.0057,0;4.4307,-1.3199,0;1.7357,0,0;.8679,-1.5035,0;5.6655,-5.1245,0;6.6435,-5.3328,0;4.4313,.3108,0;2.6037,-1.5046,0;.8679,.5078,0;;3.4722,-1.0081,0;0,-1.0057,0;3.4726,-.0003,0;7.3129,-4.5899,0;3.6588,1.7398,0;5.6906,-1.9624,0;5.3568,-4.1734,0;6.9522,-6.284,0;5.0481,-3.2222,0;4.7394,-2.2711,0;.8676,-2.5035,0;2.6012,.5067,0;-.3402,-1.946,0;7.2609,-7.2351,0;5.5234,-.5049,0;5.3308,-5.496,0;4.2281,.7676,0;4.8644,.5607,0;2.9242,-1.8884,0;2.2821,-1.8874,0;.5458,.8902,0;1.19,.8902,0;-.4922,-.0878,0;-.1728,.4692,0;3.0398,-.7571,0;-.4925,-.9193,0;6.9415,-4.2552,0;7.6844,-4.9246,0;7.6476,-4.2184,0;3.1616,1.793,0;4.1559,1.6866,0;3.712,2.2369,0;5.8449,-2.438,0;6.1661,-1.808,0;5.5362,-1.4868,0;5.8324,-4.019,0;4.8812,-4.3277,0;7.4278,-6.1296,0;6.4767,-6.4383,0;5.5237,-3.0679,0;4.5725,-3.3766,0;4.2638,-2.4254,0;-.8325,-2.0338,0;7.75,-7.3392,0;

Duplicates ChEBI181300_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181300_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181300_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181300_s0.sdf

Formula	C₂₁H₃₀O₄
MW	346.47
InChIKey	KOATXBNOVXBDJE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	3.4445
PSA	66.76
MR	98.9436
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.02371
PM7_Total_Energy_ev	-4165.75972
PM7_Electronic_Energy_ev	-34618.59828
PM7_Dipole_Debye	4.52667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.316
PM7_LUMO_Energy_ev	-0.029
PM7_COSMO_Area_square_ang	376.54
PM7_COSMO_Volue_cubic_ang	449.67
PM7_Electron_Affinity_ev	0.029
PM7_Ionization_Energy_ev	9.316
PM7_Energy_Gap_ev	9.287
PM7_Global_Hardness_ev	4.6435
PM7_Global_Softness_ev	0.2153547970281038
PM7_Chemical_Potential_ev	-4.6725
PM7_Electronigativity_ev	4.6725
PM7_Back_Donation_Energy_ev	-1.160875
PM7_Electrophilicity_ev	2.3508405566921504
OPENEYE_Name	(3~{a}~{S},7~{R},9~{a}~{R})-7-hydroxy-1-[(~{E},1~{R})-6-hydroxy-1,5-dimethyl-hex-4-enyl]-3~{a}-methyl-3,5,6,7,9,9~{a}-hexahydrocyclopenta[b]chromen-8-one
SMILES	C1=C(C2CC3=C(CCC(C3=O)O)OC2(C1)C)C(C)CCC=C(C)CO
Canonical_SMILES	OC/C(=C/CC[C@H](C1=CC[C@]2([C@@H]1CC1=C(O2)CC[C@H](C1=O)O)C)C)/C
InChI	1/C21H30O4/c1-13(12-22)5-4-6-14(2)15-9-10-21(3)17(15)11-16-19(25-21)8-7-18(23)20(16)24/h5,9,14,17-18,22-23H,4,6-8,10-12H2,1-3H3
InChI_3D	1S/C21H30O4/c1-13(12-22)5-4-6-14(2)15-9-10-21(3)17(15)11-16-19(25-21)8-7-18(23)20(16)24/h5,9,14,17-18,22-23H,4,6-8,10-12H2,1-3H3/b13-5+/t14-,17-,18-,21+/m1/s1
AuxInfo	1/0/N:15,17,16,18,6,20,11,10,1,8,9,19,7,21,3,2,12,13,4,5,14,25,24,22,23/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;;w6;s1;s2;s4;s10;s3s9;s5s11;s8s12;s7;s14;;s6;s7;s18;s3s17s20;d5;s4s14;s13;s19;s1;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s25;/rC:5.0234,-.5047,0;1.7371,-1.0057,0;4.4307,-1.3199,0;1.7357,0,0;.8679,-1.5035,0;5.6655,-5.1245,0;6.6435,-5.3328,0;4.4313,.3108,0;2.6037,-1.5046,0;.8679,.5078,0;;3.4722,-1.0081,0;0,-1.0057,0;3.4726,-.0003,0;7.3129,-4.5899,0;3.6588,1.7398,0;5.6906,-1.9624,0;5.3568,-4.1734,0;6.9522,-6.284,0;5.0481,-3.2222,0;4.7394,-2.2711,0;.8676,-2.5035,0;2.6012,.5067,0;-.3402,-1.946,0;7.2609,-7.2351,0;5.5234,-.5049,0;5.3308,-5.496,0;4.2281,.7676,0;4.8644,.5607,0;2.9242,-1.8884,0;2.2821,-1.8874,0;.5458,.8902,0;1.19,.8902,0;-.4922,-.0878,0;-.1728,.4692,0;3.0398,-.7571,0;-.4925,-.9193,0;6.9415,-4.2552,0;7.6844,-4.9246,0;7.6476,-4.2184,0;3.1616,1.793,0;4.1559,1.6866,0;3.712,2.2369,0;5.8449,-2.438,0;6.1661,-1.808,0;5.5362,-1.4868,0;5.8324,-4.019,0;4.8812,-4.3277,0;7.4278,-6.1296,0;6.4767,-6.4383,0;5.5237,-3.0679,0;4.5725,-3.3766,0;4.2638,-2.4254,0;-.8325,-2.0338,0;7.75,-7.3392,0;
Duplicates	ChEBI181300_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181300_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181300_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181300_s0.sdf