CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189392_s0 (103629)

Formula C₃₈H₅₄O₆

MW 606.84

InChIKey XLANVXCSOWPNLV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 101

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 7

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 8.5

logP 8.4776

PSA 85.97

MR 179.759

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.77349

PM7_Total_Energy_ev -7167.81177

PM7_Electronic_Energy_ev -82453.57802

PM7_Dipole_Debye 1.629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.094

PM7_LUMO_Energy_ev -0.9

PM7_COSMO_Area_square_ang 609.76

PM7_COSMO_Volue_cubic_ang 797.91

PM7_Electron_Affinity_ev 0.9

PM7_Ionization_Energy_ev 9.094

PM7_Energy_Gap_ev 8.194

PM7_Global_Hardness_ev 4.097

PM7_Global_Softness_ev 0.24408103490358798

PM7_Chemical_Potential_ev -4.997

PM7_Electronigativity_ev 4.997

PM7_Back_Donation_Energy_ev -1.02425

PM7_Electrophilicity_ev 3.0473528191359534

OPENEYE_Name [(3~{S},5~{a}~{S},7~{a}~{S},8~{S},11~{a}~{R},11~{b}~{R})-8-[(4-hydroxy-5,6-dimethyl-2-oxo-pyran-3-yl)methyl]-4,4,7~{a},11~{b}-tetramethyl-9-methylene-1,2,3,5~{a},6,7,8,10,11,11~{a}-decahydronaphtho[2,1-b]oxepin-3-yl] (2~{E},4~{E},6~{E},8~{R})-8-methyldeca-2,4,6-trienoate

SMILES c1(c(c(c(oc1=O)C)C)O)CC2C(=C)CCC3C2(CCC4C3(CCC(C(O4)(C)C)OC(=O)C=CC=CC=CC(C)CC)C)C

Canonical_SMILES CC[C@H](/C=C/C=C/C=C/C(=O)O[C@H]1CC[C@]2([C@@H](OC1(C)C)CC[C@@]1([C@H]2CCC(=C)[C@@H]1Cc1c(=O)oc(c(c1O)C)C)C)C)C

InChI 1/C38H54O6/c1-10-24(2)15-13-11-12-14-16-33(39)43-31-19-22-38(9)30-18-17-25(3)29(23-28-34(40)26(4)27(5)42-35(28)41)37(30,8)21-20-32(38)44-36(31,6)7/h11-16,24,29-32,40H,3,10,17-23H2,1-2,4-9H3

InChI_3D 1S/C38H54O6/c1-10-24(2)15-13-11-12-14-16-33(39)43-31-19-22-38(9)30-18-17-25(3)29(23-28-34(40)26(4)27(5)42-35(28)41)37(30,8)21-20-32(38)44-36(31,6)7/h11-16,24,29-32,40H,3,10,17-23H2,1-2,4-9H3/b12-11+,15-13+,16-14+/t24-,29+,30-,31+,32+,37+,38-/m1/s1

AuxInfo 1/0/N:34,35,7,28,29,32,33,30,31,37,9,8,12,10,13,11,15,16,18,17,19,20,36,38,6,2,4,1,21,22,24,23,14,3,5,27,25,26,40,43,39,41,44,42/E:(6,7)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;;d6;;w8;s8;w10;s9;w12;s11;s6;s15;;;s17;s18;s6;s16;s17;s18;s19s21s22;s20s22s23;s24;s2;s4;s25;s26;s27;s27;;;s1s21;s34;s13s35s37;d5;d14;s4s5;s23s27;s3;s14s24;s7;s7;s8;s9;s10;s11;s12;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s43;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;-3.2521,-2.022,0;-1.5292,-1.7156,0;-12.9065,-5.432,0;-13.3835,-6.3109,0;-11.9069,-5.4056,0;-11.4299,-4.5267,0;-14.3831,-6.3373,0;-14.8601,-7.2162,0;-10.4302,-4.5003,0;-3.5928,-2.9622,0;-4.5774,-3.1373,0;-6.5091,-.8419,0;-7.2917,-3.9852,0;-5.5245,-.6669,0;-6.4025,-3.5277,0;-3.896,-1.2569,0;-5.2213,-2.3722,0;-6.8497,-1.7821,0;-8.2038,-3.5752,0;-4.8806,-1.432,0;-6.2058,-2.5472,0;-8.452,-2.6065,0;1.7328,-.0038,0;2.3856,2.3732,0;-4.2367,-2.1971,0;-7.1745,-2.7954,0;-9.5788,-1.2676,0;-9.3412,-3.064,0;-15.807,-9.2419,0;-15.8861,-6.2429,0;-2.3818,-.3797,0;-15.8334,-8.2422,0;-15.8598,-7.2426,0;-1.735,2.0001,0;-9.9075,-5.3528,0;0,2.0104,0;-7.8494,-1.8085,0;0,-1,0;-9.9532,-3.6214,0;-1.3588,-1.2455,0;-1.2072,-2.0982,0;-13.1678,-5.0057,0;-13.1221,-6.7372,0;-11.6455,-5.8319,0;-11.6912,-4.1004,0;-14.6445,-5.911,0;-14.5988,-7.6425,0;-3.5921,-3.4622,0;-3.1003,-3.0483,0;-5.01,-3.3879,0;-4.4057,-3.6069,0;-6.5098,-.3419,0;-7.0016,-.7558,0;-7.5931,-4.3842,0;-6.9698,-4.3678,0;-5.0919,-.4162,0;-5.6962,-.1973,0;-6.2785,-4.0121,0;-5.9027,-3.5145,0;-4.0677,-.7873,0;-5.5432,-1.9896,0;-6.3574,-1.6946,0;-8.3022,-4.0655,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;-3.8541,-1.8751,0;-4.6193,-2.519,0;-3.9148,-2.5796,0;-7.2986,-2.311,0;-7.0504,-3.2798,0;-7.6589,-2.9195,0;-9.1963,-.9456,0;-9.9008,-.885,0;-9.9614,-1.5895,0;-9.57,-2.6194,0;-9.1125,-3.5086,0;-9.7858,-3.2928,0;-16.3068,-9.2551,0;-15.3072,-9.2287,0;-15.7938,-9.7417,0;-15.3863,-6.2297,0;-16.386,-6.2561,0;-15.8993,-5.7431,0;-2.1311,-.8123,0;-2.6324,.053,0;-15.3336,-8.229,0;-16.3332,-8.2554,0;-16.3596,-7.2558,0;.433,-1.25,0;

Duplicates ChEBI189392_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189392_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189392_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189392_s0.sdf

Formula	C₃₈H₅₄O₆
MW	606.84
InChIKey	XLANVXCSOWPNLV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	101
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	7
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	8.5
logP	8.4776
PSA	85.97
MR	179.759
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.77349
PM7_Total_Energy_ev	-7167.81177
PM7_Electronic_Energy_ev	-82453.57802
PM7_Dipole_Debye	1.629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.094
PM7_LUMO_Energy_ev	-0.9
PM7_COSMO_Area_square_ang	609.76
PM7_COSMO_Volue_cubic_ang	797.91
PM7_Electron_Affinity_ev	0.9
PM7_Ionization_Energy_ev	9.094
PM7_Energy_Gap_ev	8.194
PM7_Global_Hardness_ev	4.097
PM7_Global_Softness_ev	0.24408103490358798
PM7_Chemical_Potential_ev	-4.997
PM7_Electronigativity_ev	4.997
PM7_Back_Donation_Energy_ev	-1.02425
PM7_Electrophilicity_ev	3.0473528191359534
OPENEYE_Name	[(3~{S},5~{a}~{S},7~{a}~{S},8~{S},11~{a}~{R},11~{b}~{R})-8-[(4-hydroxy-5,6-dimethyl-2-oxo-pyran-3-yl)methyl]-4,4,7~{a},11~{b}-tetramethyl-9-methylene-1,2,3,5~{a},6,7,8,10,11,11~{a}-decahydronaphtho[2,1-b]oxepin-3-yl] (2~{E},4~{E},6~{E},8~{R})-8-methyldeca-2,4,6-trienoate
SMILES	c1(c(c(c(oc1=O)C)C)O)CC2C(=C)CCC3C2(CCC4C3(CCC(C(O4)(C)C)OC(=O)C=CC=CC=CC(C)CC)C)C
Canonical_SMILES	CC[C@H](/C=C/C=C/C=C/C(=O)O[C@H]1CC[C@]2([C@@H](OC1(C)C)CC[C@@]1([C@H]2CCC(=C)[C@@H]1Cc1c(=O)oc(c(c1O)C)C)C)C)C
InChI	1/C38H54O6/c1-10-24(2)15-13-11-12-14-16-33(39)43-31-19-22-38(9)30-18-17-25(3)29(23-28-34(40)26(4)27(5)42-35(28)41)37(30,8)21-20-32(38)44-36(31,6)7/h11-16,24,29-32,40H,3,10,17-23H2,1-2,4-9H3
InChI_3D	1S/C38H54O6/c1-10-24(2)15-13-11-12-14-16-33(39)43-31-19-22-38(9)30-18-17-25(3)29(23-28-34(40)26(4)27(5)42-35(28)41)37(30,8)21-20-32(38)44-36(31,6)7/h11-16,24,29-32,40H,3,10,17-23H2,1-2,4-9H3/b12-11+,15-13+,16-14+/t24-,29+,30-,31+,32+,37+,38-/m1/s1
AuxInfo	1/0/N:34,35,7,28,29,32,33,30,31,37,9,8,12,10,13,11,15,16,18,17,19,20,36,38,6,2,4,1,21,22,24,23,14,3,5,27,25,26,40,43,39,41,44,42/E:(6,7)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;;d6;;w8;s8;w10;s9;w12;s11;s6;s15;;;s17;s18;s6;s16;s17;s18;s19s21s22;s20s22s23;s24;s2;s4;s25;s26;s27;s27;;;s1s21;s34;s13s35s37;d5;d14;s4s5;s23s27;s3;s14s24;s7;s7;s8;s9;s10;s11;s12;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s43;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;-3.2521,-2.022,0;-1.5292,-1.7156,0;-12.9065,-5.432,0;-13.3835,-6.3109,0;-11.9069,-5.4056,0;-11.4299,-4.5267,0;-14.3831,-6.3373,0;-14.8601,-7.2162,0;-10.4302,-4.5003,0;-3.5928,-2.9622,0;-4.5774,-3.1373,0;-6.5091,-.8419,0;-7.2917,-3.9852,0;-5.5245,-.6669,0;-6.4025,-3.5277,0;-3.896,-1.2569,0;-5.2213,-2.3722,0;-6.8497,-1.7821,0;-8.2038,-3.5752,0;-4.8806,-1.432,0;-6.2058,-2.5472,0;-8.452,-2.6065,0;1.7328,-.0038,0;2.3856,2.3732,0;-4.2367,-2.1971,0;-7.1745,-2.7954,0;-9.5788,-1.2676,0;-9.3412,-3.064,0;-15.807,-9.2419,0;-15.8861,-6.2429,0;-2.3818,-.3797,0;-15.8334,-8.2422,0;-15.8598,-7.2426,0;-1.735,2.0001,0;-9.9075,-5.3528,0;0,2.0104,0;-7.8494,-1.8085,0;0,-1,0;-9.9532,-3.6214,0;-1.3588,-1.2455,0;-1.2072,-2.0982,0;-13.1678,-5.0057,0;-13.1221,-6.7372,0;-11.6455,-5.8319,0;-11.6912,-4.1004,0;-14.6445,-5.911,0;-14.5988,-7.6425,0;-3.5921,-3.4622,0;-3.1003,-3.0483,0;-5.01,-3.3879,0;-4.4057,-3.6069,0;-6.5098,-.3419,0;-7.0016,-.7558,0;-7.5931,-4.3842,0;-6.9698,-4.3678,0;-5.0919,-.4162,0;-5.6962,-.1973,0;-6.2785,-4.0121,0;-5.9027,-3.5145,0;-4.0677,-.7873,0;-5.5432,-1.9896,0;-6.3574,-1.6946,0;-8.3022,-4.0655,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;-3.8541,-1.8751,0;-4.6193,-2.519,0;-3.9148,-2.5796,0;-7.2986,-2.311,0;-7.0504,-3.2798,0;-7.6589,-2.9195,0;-9.1963,-.9456,0;-9.9008,-.885,0;-9.9614,-1.5895,0;-9.57,-2.6194,0;-9.1125,-3.5086,0;-9.7858,-3.2928,0;-16.3068,-9.2551,0;-15.3072,-9.2287,0;-15.7938,-9.7417,0;-15.3863,-6.2297,0;-16.386,-6.2561,0;-15.8993,-5.7431,0;-2.1311,-.8123,0;-2.6324,.053,0;-15.3336,-8.229,0;-16.3332,-8.2554,0;-16.3596,-7.2558,0;.433,-1.25,0;
Duplicates	ChEBI189392_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189392_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189392_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189392_s0.sdf