CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189939_s0_t1 (104051)

Formula C₄₀H₅₄O₄

MW 598.86

InChIKey BHKXJCYXCCKKHM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 44

Number_Rings 2

Number_Bonds 99

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 8.03

logP 8.8412

PSA 74.6

MR 187.63

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.86819

PM7_Total_Energy_ev -6821.21678

PM7_Electronic_Energy_ev -67658.38937

PM7_Dipole_Debye 8.58531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.543

PM7_LUMO_Energy_ev -0.851

PM7_COSMO_Area_square_ang 701.27

PM7_COSMO_Volue_cubic_ang 828.9

PM7_Electron_Affinity_ev 0.851

PM7_Ionization_Energy_ev 8.543

PM7_Energy_Gap_ev 7.692

PM7_Global_Hardness_ev 3.846

PM7_Global_Softness_ev 0.26001040041601664

PM7_Chemical_Potential_ev -4.697

PM7_Electronigativity_ev 4.697

PM7_Back_Donation_Energy_ev -0.9615

PM7_Electrophilicity_ev 2.86814989599584

OPENEYE_Name 4-[(1~{E},3~{E},5~{E},7~{S},8~{E},10~{E},12~{S},13~{E},15~{E},17~{E})-18-[(3~{R},4~{S})-3,4-dihydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,8,10,13,15,17-octaenyl]-3,5,5-trimethyl-cyclohex-3-ene-1,2-dione

SMILES C1(=C(C(CC(=O)C1=O)(C)C)C=CC(=CC=CC(C=CC=CC(C=CC=C(C=CC2=C(C(C(CC2(C)C)O)O)C)C)C)C)C)C

Canonical_SMILES C[C@H](/C=C/C=C(/C=C/C1=C(C)[C@@H](O)[C@H](CC1(C)C)O)C)/C=C/C=C/[C@@H](/C=C/C=C(/C=C/C1=C(C)C(=O)C(=O)CC1(C)C)C)C

InChI 1/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,27-28,35,37,41,43H,25-26H2,1-10H3

InChI_3D 1S/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,27-28,35,37,41,43H,25-26H2,1-10H3/b15-11+,16-12+,17-13+,18-14+,23-21+,24-22+,29-19+,30-20+/t27-,28-,35-,37+/m0/s1

AuxInfo 1/0/N:36,35,34,33,32,31,39,40,37,38,11,10,13,12,17,16,15,14,19,18,9,8,7,6,25,24,23,22,21,20,4,1,3,2,28,27,26,5,30,29,44,43,42,41/E:(7,8)(9,10)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;w6;w7;;s10;;;w12;w13;w10;w11;s12;s13;s8w18;s9w19;s14s16;s15s17;;;s4;s5s24;s25s26;s2s24;s3s25;s1;s4;s20;s21;s22;s23;s29;s29;s30;s30;d5;s26;d27;s28;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s23;s24;s24;s25;s25;s26;s28;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s42;s44;/rC:0,1.0052,0;.8675,1.5129,0;-4.8646,2.495,0;-3.9992,1.9937,0;;.8675,2.5129,0;-4.8646,4.245,0;.0015,3.0129,0;-3.9985,4.745,0;-1.4985,7.8789,0;-2.4985,7.8789,0;.8675,5.5129,0;-4.8646,7.245,0;.0015,6.0129,0;-3.9985,7.745,0;-.9985,7.0129,0;-2.9985,8.745,0;.8675,4.5129,0;-4.8646,6.245,0;.0015,4.0129,0;-3.9985,5.745,0;.0015,7.0129,0;-3.9985,8.745,0;1.735,0,0;-5.7388,.986,0;-3.9949,.9937,0;.8675,-.4975,0;-4.8647,.4898,0;1.735,1.0052,0;-5.7344,1.9911,0;-1.5181,1.8757,0;-3.1339,2.4949,0;-.8646,4.5129,0;-3.1325,6.245,0;1.0015,7.0129,0;-4.9985,8.745,0;2.0807,1.9435,0;3.4578,.6979,0;-6.0759,2.931,0;-7.4585,1.6915,0;-.8653,-.5013,0;-3.3924,-.6494,0;.8675,-1.4975,0;-5.9823,-.8568,0;1.3005,2.7629,0;-5.2976,4.495,0;-.4315,2.7629,0;-3.5655,4.495,0;-1.2485,8.3119,0;-2.7485,7.4459,0;1.3005,5.7629,0;-5.2976,7.495,0;-.4315,5.7629,0;-3.5655,7.495,0;-1.2485,6.5799,0;-2.7485,9.178,0;1.3005,4.2629,0;-5.2976,5.995,0;.0015,7.5129,0;-3.9985,9.245,0;2.2275,.0863,0;1.9051,-.4702,0;-6.2312,1.073,0;-5.9082,.5155,0;-3.5028,1.0821,0;-4.542,.1079,0;-1.7668,1.442,0;-1.2694,2.3095,0;-1.9519,2.1244,0;-2.8833,2.0623,0;-3.3846,2.9276,0;-2.7013,2.7456,0;-.6146,4.9459,0;-1.1146,4.0799,0;-1.2976,4.7629,0;-2.8825,5.8119,0;-3.3825,6.678,0;-2.6995,6.495,0;1.0015,7.5129,0;1.0015,6.5129,0;1.5015,7.0129,0;-4.9985,9.245,0;-4.9985,8.245,0;-5.4985,8.745,0;2.5499,1.7707,0;2.2536,2.4127,0;1.6115,2.1164,0;3.37,.2057,0;3.5456,1.1902,0;3.95,.6101,0;-5.606,3.1017,0;-6.5458,2.7602,0;-6.2467,3.4009,0;-7.5441,2.1841,0;-7.3729,1.1989,0;-7.9511,1.6059,0;-2.8997,-.735,0;-5.8088,-1.3257,0;

Duplicates ChEBI189939_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189939_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189939_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189939_s0_t1.sdf

Formula	C₄₀H₅₄O₄
MW	598.86
InChIKey	BHKXJCYXCCKKHM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	44
Number_Rings	2
Number_Bonds	99
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	8.03
logP	8.8412
PSA	74.6
MR	187.63
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.86819
PM7_Total_Energy_ev	-6821.21678
PM7_Electronic_Energy_ev	-67658.38937
PM7_Dipole_Debye	8.58531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.543
PM7_LUMO_Energy_ev	-0.851
PM7_COSMO_Area_square_ang	701.27
PM7_COSMO_Volue_cubic_ang	828.9
PM7_Electron_Affinity_ev	0.851
PM7_Ionization_Energy_ev	8.543
PM7_Energy_Gap_ev	7.692
PM7_Global_Hardness_ev	3.846
PM7_Global_Softness_ev	0.26001040041601664
PM7_Chemical_Potential_ev	-4.697
PM7_Electronigativity_ev	4.697
PM7_Back_Donation_Energy_ev	-0.9615
PM7_Electrophilicity_ev	2.86814989599584
OPENEYE_Name	4-[(1~{E},3~{E},5~{E},7~{S},8~{E},10~{E},12~{S},13~{E},15~{E},17~{E})-18-[(3~{R},4~{S})-3,4-dihydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,8,10,13,15,17-octaenyl]-3,5,5-trimethyl-cyclohex-3-ene-1,2-dione
SMILES	C1(=C(C(CC(=O)C1=O)(C)C)C=CC(=CC=CC(C=CC=CC(C=CC=C(C=CC2=C(C(C(CC2(C)C)O)O)C)C)C)C)C)C
Canonical_SMILES	C[C@H](/C=C/C=C(/C=C/C1=C(C)[C@@H](O)[C@H](CC1(C)C)O)C)/C=C/C=C/[C@@H](/C=C/C=C(/C=C/C1=C(C)C(=O)C(=O)CC1(C)C)C)C
InChI	1/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,27-28,35,37,41,43H,25-26H2,1-10H3
InChI_3D	1S/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,27-28,35,37,41,43H,25-26H2,1-10H3/b15-11+,16-12+,17-13+,18-14+,23-21+,24-22+,29-19+,30-20+/t27-,28-,35-,37+/m0/s1
AuxInfo	1/0/N:36,35,34,33,32,31,39,40,37,38,11,10,13,12,17,16,15,14,19,18,9,8,7,6,25,24,23,22,21,20,4,1,3,2,28,27,26,5,30,29,44,43,42,41/E:(7,8)(9,10)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;w6;w7;;s10;;;w12;w13;w10;w11;s12;s13;s8w18;s9w19;s14s16;s15s17;;;s4;s5s24;s25s26;s2s24;s3s25;s1;s4;s20;s21;s22;s23;s29;s29;s30;s30;d5;s26;d27;s28;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s23;s24;s24;s25;s25;s26;s28;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s42;s44;/rC:0,1.0052,0;.8675,1.5129,0;-4.8646,2.495,0;-3.9992,1.9937,0;;.8675,2.5129,0;-4.8646,4.245,0;.0015,3.0129,0;-3.9985,4.745,0;-1.4985,7.8789,0;-2.4985,7.8789,0;.8675,5.5129,0;-4.8646,7.245,0;.0015,6.0129,0;-3.9985,7.745,0;-.9985,7.0129,0;-2.9985,8.745,0;.8675,4.5129,0;-4.8646,6.245,0;.0015,4.0129,0;-3.9985,5.745,0;.0015,7.0129,0;-3.9985,8.745,0;1.735,0,0;-5.7388,.986,0;-3.9949,.9937,0;.8675,-.4975,0;-4.8647,.4898,0;1.735,1.0052,0;-5.7344,1.9911,0;-1.5181,1.8757,0;-3.1339,2.4949,0;-.8646,4.5129,0;-3.1325,6.245,0;1.0015,7.0129,0;-4.9985,8.745,0;2.0807,1.9435,0;3.4578,.6979,0;-6.0759,2.931,0;-7.4585,1.6915,0;-.8653,-.5013,0;-3.3924,-.6494,0;.8675,-1.4975,0;-5.9823,-.8568,0;1.3005,2.7629,0;-5.2976,4.495,0;-.4315,2.7629,0;-3.5655,4.495,0;-1.2485,8.3119,0;-2.7485,7.4459,0;1.3005,5.7629,0;-5.2976,7.495,0;-.4315,5.7629,0;-3.5655,7.495,0;-1.2485,6.5799,0;-2.7485,9.178,0;1.3005,4.2629,0;-5.2976,5.995,0;.0015,7.5129,0;-3.9985,9.245,0;2.2275,.0863,0;1.9051,-.4702,0;-6.2312,1.073,0;-5.9082,.5155,0;-3.5028,1.0821,0;-4.542,.1079,0;-1.7668,1.442,0;-1.2694,2.3095,0;-1.9519,2.1244,0;-2.8833,2.0623,0;-3.3846,2.9276,0;-2.7013,2.7456,0;-.6146,4.9459,0;-1.1146,4.0799,0;-1.2976,4.7629,0;-2.8825,5.8119,0;-3.3825,6.678,0;-2.6995,6.495,0;1.0015,7.5129,0;1.0015,6.5129,0;1.5015,7.0129,0;-4.9985,9.245,0;-4.9985,8.245,0;-5.4985,8.745,0;2.5499,1.7707,0;2.2536,2.4127,0;1.6115,2.1164,0;3.37,.2057,0;3.5456,1.1902,0;3.95,.6101,0;-5.606,3.1017,0;-6.5458,2.7602,0;-6.2467,3.4009,0;-7.5441,2.1841,0;-7.3729,1.1989,0;-7.9511,1.6059,0;-2.8997,-.735,0;-5.8088,-1.3257,0;
Duplicates	ChEBI189939_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189939_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189939_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189939_s0_t1.sdf