CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181135_s0_p0_t1 (96809)

Formula C₂₉H₃₆NO₃

MW 446.61

InChIKey JPCFMSLYKCUTLE-BSJLTTPWNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 70

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.26

logP 6.213

PSA 66.73

MR 135.009

ABS 0.85

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.76788

PM7_Total_Energy_ev -5121.75093

PM7_Electronic_Energy_ev -49870.9958

PM7_Dipole_Debye 3.7358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.603

PM7_LUMO_Energy_ev 2.417

PM7_COSMO_Area_square_ang 460.34

PM7_COSMO_Volue_cubic_ang 576.73

PM7_Electron_Affinity_ev -2.417

PM7_Ionization_Energy_ev 4.603

PM7_Energy_Gap_ev 7.02

PM7_Global_Hardness_ev 3.51

PM7_Global_Softness_ev 0.2849002849002849

PM7_Chemical_Potential_ev -1.093

PM7_Electronigativity_ev 1.093

PM7_Back_Donation_Energy_ev -0.8775

PM7_Electrophilicity_ev 0.17017792022792022

OPENEYE_Name (6~{E})-2-[[(1~{R},2~{S},8~{a}~{R})-1,2,5,5-tetramethyl-2,3,6,7,8,8~{a}-hexahydronaphthalen-1-yl]methyl]-3,4-dioxo-6-(2-phenylethylimino)cyclohexen-1-olate

SMILES c1ccc(cc1)CCN=C2C(=C(C(=O)C(=O)C2)CC3(C4C(=CCC3C)C(CCC4)(C)C)C)[O-]

Canonical_SMILES OC1=C(C[C@]2(C)[C@@H](C)CC=C3[C@@H]2CCCC3(C)C)C(=O)C(=O)C/C/1=NCCc1ccccc1

InChI 1/C29H37NO3/c1-19-12-13-22-23(11-8-15-28(22,2)3)29(19,4)18-21-26(32)24(17-25(31)27(21)33)30-16-14-20-9-6-5-7-10-20/h5-7,9-10,13,19,23,32H,8,11-12,14-18H2,1-4H3/p-1/fC29H36NO3/h32h/q-1

InChI_3D 1S/C29H37NO3/c1-19-12-13-22-23(11-8-15-28(22,2)3)29(19,4)18-21-26(32)24(17-25(31)27(21)33)30-16-14-20-9-6-5-7-10-20/h5-7,9-10,13,19,23,32H,8,11-12,14-18H2,1-4H3/b30-24+/t19-,23-,29+/m0/s1

AuxInfo 1/1/N:23,24,25,26,1,2,3,16,4,5,17,14,7,27,18,29,15,28,20,6,8,10,19,12,13,9,11,21,22,30,33,31,32/E:(2,3)(6,7)(9,10)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d8;d7;s8;s9;s11;s7;s12s13;;s16;s16;s10s17;s14;s10s18;s19s20;s20;s21;s21;s22;s6;s8s22;s27;w12s29;s9;d11;d13;s1;s2;s3;s4;s5;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;/rC:-7.5547,10.1037,0;-6.5702,10.2792,0;-7.9003,9.1653,0;-5.9248,9.5086,0;-7.255,8.3946,0;-6.2639,8.5624,0;-2.6069,-.5,0;-4.3786,3.6145,0;-4.0398,4.5554,0;-1.7377,-.0022,0;-5.3685,3.4395,0;-4.6807,5.323,0;-6.0195,4.2053,0;-3.4748,-.0022,0;-5.6706,5.148,0;-.0013,1.0057,0;-.8736,1.5102,0;;-1.739,1.0035,0;-3.4748,1.0035,0;-.871,-.5011,0;-2.6069,1.5113,0;-5.1976,.6963,0;.2531,-1.8423,0;-1.5135,-1.2674,0;-1.4794,2.8497,0;-5.6219,7.7957,0;-3.7344,2.8497,0;-4.9798,7.029,0;-4.3378,6.2624,0;-3.055,4.7295,0;-5.7073,2.4986,0;-7.0042,4.0312,0;-7.8757,10.487,0;-6.3994,10.7492,0;-8.393,9.0797,0;-5.4326,9.5964,0;-7.4278,7.9255,0;-2.6071,-1,0;-3.6449,-.4724,0;-3.9673,.0842,0;-6.1627,5.2365,0;-5.6698,5.648,0;.1697,1.4755,0;.4912,.9192,0;-1.1965,1.892,0;-.5528,1.8937,0;.4924,.087,0;.1707,-.4699,0;-2.1726,.7545,0;-3.6476,1.4727,0;-5.2854,1.1885,0;-5.1099,.2041,0;-5.6899,.6085,0;-.1301,-2.1635,0;.5743,-2.2256,0;.6363,-1.5212,0;-1.8967,-.9461,0;-1.1304,-1.5886,0;-1.8348,-1.6505,0;-1.8618,3.1718,0;-1.1573,3.2321,0;-1.097,2.5276,0;-5.2385,8.1167,0;-6.0052,7.4747,0;-3.352,3.1718,0;-4.1168,2.5276,0;-4.5965,7.3501,0;-5.3632,6.708,0;

Duplicates ChEBI181135_s0_p0_t1;ChEBI181135_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181135_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181135_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181135_s0_p0_t1.sdf

Formula	C₂₉H₃₆NO₃
MW	446.61
InChIKey	JPCFMSLYKCUTLE-BSJLTTPWNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	70
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.26
logP	6.213
PSA	66.73
MR	135.009
ABS	0.85
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.76788
PM7_Total_Energy_ev	-5121.75093
PM7_Electronic_Energy_ev	-49870.9958
PM7_Dipole_Debye	3.7358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.603
PM7_LUMO_Energy_ev	2.417
PM7_COSMO_Area_square_ang	460.34
PM7_COSMO_Volue_cubic_ang	576.73
PM7_Electron_Affinity_ev	-2.417
PM7_Ionization_Energy_ev	4.603
PM7_Energy_Gap_ev	7.02
PM7_Global_Hardness_ev	3.51
PM7_Global_Softness_ev	0.2849002849002849
PM7_Chemical_Potential_ev	-1.093
PM7_Electronigativity_ev	1.093
PM7_Back_Donation_Energy_ev	-0.8775
PM7_Electrophilicity_ev	0.17017792022792022
OPENEYE_Name	(6~{E})-2-[[(1~{R},2~{S},8~{a}~{R})-1,2,5,5-tetramethyl-2,3,6,7,8,8~{a}-hexahydronaphthalen-1-yl]methyl]-3,4-dioxo-6-(2-phenylethylimino)cyclohexen-1-olate
SMILES	c1ccc(cc1)CCN=C2C(=C(C(=O)C(=O)C2)CC3(C4C(=CCC3C)C(CCC4)(C)C)C)[O-]
Canonical_SMILES	OC1=C(C[C@]2(C)[C@@H](C)CC=C3[C@@H]2CCCC3(C)C)C(=O)C(=O)C/C/1=NCCc1ccccc1
InChI	1/C29H37NO3/c1-19-12-13-22-23(11-8-15-28(22,2)3)29(19,4)18-21-26(32)24(17-25(31)27(21)33)30-16-14-20-9-6-5-7-10-20/h5-7,9-10,13,19,23,32H,8,11-12,14-18H2,1-4H3/p-1/fC29H36NO3/h32h/q-1
InChI_3D	1S/C29H37NO3/c1-19-12-13-22-23(11-8-15-28(22,2)3)29(19,4)18-21-26(32)24(17-25(31)27(21)33)30-16-14-20-9-6-5-7-10-20/h5-7,9-10,13,19,23,32H,8,11-12,14-18H2,1-4H3/b30-24+/t19-,23-,29+/m0/s1
AuxInfo	1/1/N:23,24,25,26,1,2,3,16,4,5,17,14,7,27,18,29,15,28,20,6,8,10,19,12,13,9,11,21,22,30,33,31,32/E:(2,3)(6,7)(9,10)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d8;d7;s8;s9;s11;s7;s12s13;;s16;s16;s10s17;s14;s10s18;s19s20;s20;s21;s21;s22;s6;s8s22;s27;w12s29;s9;d11;d13;s1;s2;s3;s4;s5;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;/rC:-7.5547,10.1037,0;-6.5702,10.2792,0;-7.9003,9.1653,0;-5.9248,9.5086,0;-7.255,8.3946,0;-6.2639,8.5624,0;-2.6069,-.5,0;-4.3786,3.6145,0;-4.0398,4.5554,0;-1.7377,-.0022,0;-5.3685,3.4395,0;-4.6807,5.323,0;-6.0195,4.2053,0;-3.4748,-.0022,0;-5.6706,5.148,0;-.0013,1.0057,0;-.8736,1.5102,0;;-1.739,1.0035,0;-3.4748,1.0035,0;-.871,-.5011,0;-2.6069,1.5113,0;-5.1976,.6963,0;.2531,-1.8423,0;-1.5135,-1.2674,0;-1.4794,2.8497,0;-5.6219,7.7957,0;-3.7344,2.8497,0;-4.9798,7.029,0;-4.3378,6.2624,0;-3.055,4.7295,0;-5.7073,2.4986,0;-7.0042,4.0312,0;-7.8757,10.487,0;-6.3994,10.7492,0;-8.393,9.0797,0;-5.4326,9.5964,0;-7.4278,7.9255,0;-2.6071,-1,0;-3.6449,-.4724,0;-3.9673,.0842,0;-6.1627,5.2365,0;-5.6698,5.648,0;.1697,1.4755,0;.4912,.9192,0;-1.1965,1.892,0;-.5528,1.8937,0;.4924,.087,0;.1707,-.4699,0;-2.1726,.7545,0;-3.6476,1.4727,0;-5.2854,1.1885,0;-5.1099,.2041,0;-5.6899,.6085,0;-.1301,-2.1635,0;.5743,-2.2256,0;.6363,-1.5212,0;-1.8967,-.9461,0;-1.1304,-1.5886,0;-1.8348,-1.6505,0;-1.8618,3.1718,0;-1.1573,3.2321,0;-1.097,2.5276,0;-5.2385,8.1167,0;-6.0052,7.4747,0;-3.352,3.1718,0;-4.1168,2.5276,0;-4.5965,7.3501,0;-5.3632,6.708,0;
Duplicates	ChEBI181135_s0_p0_t1;ChEBI181135_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181135_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181135_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181135_s0_p0_t1.sdf