CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183034_s0 (97918)

Formula C₂₇H₄₂O₃

MW 414.63

InChIKey LHQZNTIWWWUEJH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 5.1501

PSA 60.69

MR 123.128

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.08494

PM7_Total_Energy_ev -4766.95837

PM7_Electronic_Energy_ev -47191.17786

PM7_Dipole_Debye 4.16044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.614

PM7_LUMO_Energy_ev 0.728

PM7_COSMO_Area_square_ang 435.35

PM7_COSMO_Volue_cubic_ang 550.83

PM7_Electron_Affinity_ev -0.728

PM7_Ionization_Energy_ev 8.614

PM7_Energy_Gap_ev 9.342

PM7_Global_Hardness_ev 4.671

PM7_Global_Softness_ev 0.21408691928923143

PM7_Chemical_Potential_ev -3.943

PM7_Electronigativity_ev 3.943

PM7_Back_Donation_Energy_ev -1.16775

PM7_Electrophilicity_ev 1.664231320916292

OPENEYE_Name (1~{S},3~{R},6~{R},8~{R},12~{R},15~{R},16~{S})-15-[(5~{S})-6-hydroxy-5-methyl-1-methylene-hexyl]-16-methyl-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadec-10-ene-6,12-diol

SMILES C1=C2C3(CCC4(C2(CCC4C(=C)CCCC(C)CO)O)C)CC35CCC(CC5C1)O

Canonical_SMILES OC[C@H](CCCC(=C)[C@H]1CC[C@]2([C@@]1(C)CC[C@]13C2=CC[C@H]2[C@]3(C1)CC[C@H](C2)O)O)C

InChI 1/C27H42O3/c1-18(16-28)5-4-6-19(2)22-10-12-27(30)23-8-7-20-15-21(29)9-11-25(20)17-26(23,25)14-13-24(22,27)3/h8,18,20-22,28-30H,2,4-7,9-17H2,1,3H3

InChI_3D 1S/C27H42O3/c1-18(16-28)5-4-6-19(2)22-10-12-27(30)23-8-7-20-15-21(29)9-11-25(20)17-26(23,25)14-13-24(22,27)3/h8,18,20-22,28-30H,2,4-7,9-17H2,1,3H3/t18-,20+,21+,22+,24-,25+,26+,27-/m0/s1

AuxInfo 1/0/N:22,3,21,24,25,23,5,1,7,6,10,9,11,8,12,26,13,27,4,15,16,14,2,20,19,17,18,30,28,29/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s6;s7;s8;;;s4s6;s5s12;s7s12;s2s8s13;s2s9;s10s13s15s17;s11s14s18;s20;;s4;s23;s24;;s22s25s26;s16;s18;s26;s1;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;/rC:3.4871,-.0053,0;3.4836,1.003,0;7.0395,2.8123,0;6.1735,3.3123,0;2.6153,-.505,0;5.8974,2.0004,0;.005,1.0097,0;2.6131,2.5063,0;5.3074,1.1885,0;.8773,1.5129,0;3.4855,3.0054,0;.867,-.5064,0;1.7429,2.0061,0;5.3075,2.8123,0;1.7495,-.0047,0;;2.6161,1.5062,0;4.353,1.4987,0;1.7464,1,0;4.353,2.5023,0;4.5377,4.2425,0;7.1737,7.3123,0;6.1736,4.3123,0;6.1736,5.3123,0;6.1736,6.3123,0;6.1737,8.3123,0;6.1737,7.3123,0;-.6068,-1.6414,0;3.4883,2.001,0;6.1737,9.3123,0;3.9202,-.2552,0;7.4726,3.0622,0;7.0395,2.3123,0;2.9359,-.8887,0;2.2934,-.8876,0;6.269,2.335,0;6.269,1.6658,0;-.4877,.9246,0;-.1651,1.4799,0;2.1208,2.4191,0;2.4429,2.9764,0;5.7404,.9385,0;5.104,.7318,0;.5572,1.897,0;1.2012,1.8938,0;3.1654,3.3895,0;3.8079,3.3876,0;1.186,-.8914,0;.5435,-.8876,0;1.2502,2.0912,0;1.9122,2.4766,0;5.1042,3.2691,0;1.7477,-.5047,0;-.492,.0893,0;4.0405,4.2953,0;5.0349,4.1897,0;4.5905,4.7397,0;7.1737,7.8123,0;7.1736,6.8123,0;7.6737,7.3122,0;6.6736,4.3123,0;5.6736,4.3123,0;5.6736,5.3123,0;6.6736,5.3123,0;5.6736,6.3123,0;6.6736,6.3123,0;5.6737,8.3123,0;6.6737,8.3123,0;5.6737,7.3123,0;-1.0996,-1.7258,0;3.0546,1.7522,0;5.7407,9.5623,0;

Duplicates ChEBI183034_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183034_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183034_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183034_s0.sdf

Formula	C₂₇H₄₂O₃
MW	414.63
InChIKey	LHQZNTIWWWUEJH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	5.1501
PSA	60.69
MR	123.128
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.08494
PM7_Total_Energy_ev	-4766.95837
PM7_Electronic_Energy_ev	-47191.17786
PM7_Dipole_Debye	4.16044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.614
PM7_LUMO_Energy_ev	0.728
PM7_COSMO_Area_square_ang	435.35
PM7_COSMO_Volue_cubic_ang	550.83
PM7_Electron_Affinity_ev	-0.728
PM7_Ionization_Energy_ev	8.614
PM7_Energy_Gap_ev	9.342
PM7_Global_Hardness_ev	4.671
PM7_Global_Softness_ev	0.21408691928923143
PM7_Chemical_Potential_ev	-3.943
PM7_Electronigativity_ev	3.943
PM7_Back_Donation_Energy_ev	-1.16775
PM7_Electrophilicity_ev	1.664231320916292
OPENEYE_Name	(1~{S},3~{R},6~{R},8~{R},12~{R},15~{R},16~{S})-15-[(5~{S})-6-hydroxy-5-methyl-1-methylene-hexyl]-16-methyl-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadec-10-ene-6,12-diol
SMILES	C1=C2C3(CCC4(C2(CCC4C(=C)CCCC(C)CO)O)C)CC35CCC(CC5C1)O
Canonical_SMILES	OC[C@H](CCCC(=C)[C@H]1CC[C@]2([C@@]1(C)CC[C@]13C2=CC[C@H]2[C@]3(C1)CC[C@H](C2)O)O)C
InChI	1/C27H42O3/c1-18(16-28)5-4-6-19(2)22-10-12-27(30)23-8-7-20-15-21(29)9-11-25(20)17-26(23,25)14-13-24(22,27)3/h8,18,20-22,28-30H,2,4-7,9-17H2,1,3H3
InChI_3D	1S/C27H42O3/c1-18(16-28)5-4-6-19(2)22-10-12-27(30)23-8-7-20-15-21(29)9-11-25(20)17-26(23,25)14-13-24(22,27)3/h8,18,20-22,28-30H,2,4-7,9-17H2,1,3H3/t18-,20+,21+,22+,24-,25+,26+,27-/m0/s1
AuxInfo	1/0/N:22,3,21,24,25,23,5,1,7,6,10,9,11,8,12,26,13,27,4,15,16,14,2,20,19,17,18,30,28,29/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s6;s7;s8;;;s4s6;s5s12;s7s12;s2s8s13;s2s9;s10s13s15s17;s11s14s18;s20;;s4;s23;s24;;s22s25s26;s16;s18;s26;s1;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;/rC:3.4871,-.0053,0;3.4836,1.003,0;7.0395,2.8123,0;6.1735,3.3123,0;2.6153,-.505,0;5.8974,2.0004,0;.005,1.0097,0;2.6131,2.5063,0;5.3074,1.1885,0;.8773,1.5129,0;3.4855,3.0054,0;.867,-.5064,0;1.7429,2.0061,0;5.3075,2.8123,0;1.7495,-.0047,0;;2.6161,1.5062,0;4.353,1.4987,0;1.7464,1,0;4.353,2.5023,0;4.5377,4.2425,0;7.1737,7.3123,0;6.1736,4.3123,0;6.1736,5.3123,0;6.1736,6.3123,0;6.1737,8.3123,0;6.1737,7.3123,0;-.6068,-1.6414,0;3.4883,2.001,0;6.1737,9.3123,0;3.9202,-.2552,0;7.4726,3.0622,0;7.0395,2.3123,0;2.9359,-.8887,0;2.2934,-.8876,0;6.269,2.335,0;6.269,1.6658,0;-.4877,.9246,0;-.1651,1.4799,0;2.1208,2.4191,0;2.4429,2.9764,0;5.7404,.9385,0;5.104,.7318,0;.5572,1.897,0;1.2012,1.8938,0;3.1654,3.3895,0;3.8079,3.3876,0;1.186,-.8914,0;.5435,-.8876,0;1.2502,2.0912,0;1.9122,2.4766,0;5.1042,3.2691,0;1.7477,-.5047,0;-.492,.0893,0;4.0405,4.2953,0;5.0349,4.1897,0;4.5905,4.7397,0;7.1737,7.8123,0;7.1736,6.8123,0;7.6737,7.3122,0;6.6736,4.3123,0;5.6736,4.3123,0;5.6736,5.3123,0;6.6736,5.3123,0;5.6736,6.3123,0;6.6736,6.3123,0;5.6737,8.3123,0;6.6737,8.3123,0;5.6737,7.3123,0;-1.0996,-1.7258,0;3.0546,1.7522,0;5.7407,9.5623,0;
Duplicates	ChEBI183034_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183034_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183034_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183034_s0.sdf