CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181135_s0_p0_t0 (96808)

Formula C₂₉H₃₇NO₃

MW 447.62

InChIKey MHCOGFNVFDFUND-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.08

logP 6.2463

PSA 66.4

MR 133.652

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.01045

PM7_Total_Energy_ev -5133.09792

PM7_Electronic_Energy_ev -49529.76985

PM7_Dipole_Debye 7.46137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.942

PM7_LUMO_Energy_ev -1.294

PM7_COSMO_Area_square_ang 466.53

PM7_COSMO_Volue_cubic_ang 578.44

PM7_Electron_Affinity_ev 1.294

PM7_Ionization_Energy_ev 8.942

PM7_Energy_Gap_ev 7.648

PM7_Global_Hardness_ev 3.824

PM7_Global_Softness_ev 0.2615062761506276

PM7_Chemical_Potential_ev -5.118

PM7_Electronigativity_ev 5.118

PM7_Back_Donation_Energy_ev -0.956

PM7_Electrophilicity_ev 3.424937761506276

OPENEYE_Name 3-[[(1~{R},2~{S},8~{a}~{R})-1,2,5,5-tetramethyl-2,3,6,7,8,8~{a}-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(2-phenylethylamino)-1,2-benzoquinone

SMILES c1ccc(cc1)CCNC2=CC(=O)C(=O)C(=C2O)CC3(C4C(=CCC3C)C(CCC4)(C)C)C

Canonical_SMILES OC1=C(C[C@]2(C)[C@@H](C)CC=C3[C@@H]2CCCC3(C)C)C(=O)C(=O)C=C1NCCc1ccccc1

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/h5-7,9-10,13,17,19,23,30,32H,8,11-12,14-16,18H2,1-4H3

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/h5-7,9-10,13,17,19,23,30,32H,8,11-12,14-16,18H2,1-4H3/t19-,23-,29+/m0/s1

AuxInfo 1/0/N:23,24,25,26,1,2,3,16,4,5,17,15,8,27,18,29,7,28,20,6,9,12,19,10,13,11,14,21,22,30,31,33,32/E:(2,3)(6,7)(9,10)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d7;d9s10;d8;s7;s9s13;s8;;s16;s16;s12s17;s15;s12s18;s19s20;s20;s21;s21;s22;s6;s9s22;s27;s10s29;d13;d14;s11;s1;s2;s3;s4;s5;s7;s8;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;s30;s33;/rC:-5.8138,7.1279,0;-5.174,7.8965,0;-5.4736,6.1876,0;-4.1839,7.723,0;-4.4835,6.014,0;-3.8336,6.7809,0;.4498,5.1538,0;-2.6069,-.5,0;-.8352,3.6145,0;-.5357,5.3236,0;-1.1799,4.5587,0;-1.7377,-.0022,0;.7946,4.2096,0;.1538,3.4351,0;-3.4748,-.0022,0;-.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;-3.7344,2.8497,0;-2.8486,6.6082,0;-1.4794,2.8497,0;-1.8637,6.4356,0;-.8787,6.2629,0;1.7801,4.0398,0;.4968,2.4958,0;-2.1647,4.7328,0;-6.3063,7.2143,0;-5.3462,8.3659,0;-5.7951,5.8047,0;-3.8641,8.1073,0;-4.3134,5.5439,0;.7703,5.5376,0;-2.6071,-1,0;-3.6449,-.4724,0;-3.9673,.0842,0;.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;-4.1168,2.5276,0;-3.352,3.1718,0;-4.0565,3.2321,0;-2.7623,7.1007,0;-2.935,6.1157,0;-1.097,2.5276,0;-1.8618,3.1718,0;-1.7773,6.9281,0;-1.95,5.9431,0;-.5577,6.6463,0;-2.4862,4.3499,0;

Duplicates ChEBI181135_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181135_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181135_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181135_s0_p0_t0.sdf

Formula	C₂₉H₃₇NO₃
MW	447.62
InChIKey	MHCOGFNVFDFUND-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.08
logP	6.2463
PSA	66.4
MR	133.652
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.01045
PM7_Total_Energy_ev	-5133.09792
PM7_Electronic_Energy_ev	-49529.76985
PM7_Dipole_Debye	7.46137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.942
PM7_LUMO_Energy_ev	-1.294
PM7_COSMO_Area_square_ang	466.53
PM7_COSMO_Volue_cubic_ang	578.44
PM7_Electron_Affinity_ev	1.294
PM7_Ionization_Energy_ev	8.942
PM7_Energy_Gap_ev	7.648
PM7_Global_Hardness_ev	3.824
PM7_Global_Softness_ev	0.2615062761506276
PM7_Chemical_Potential_ev	-5.118
PM7_Electronigativity_ev	5.118
PM7_Back_Donation_Energy_ev	-0.956
PM7_Electrophilicity_ev	3.424937761506276
OPENEYE_Name	3-[[(1~{R},2~{S},8~{a}~{R})-1,2,5,5-tetramethyl-2,3,6,7,8,8~{a}-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(2-phenylethylamino)-1,2-benzoquinone
SMILES	c1ccc(cc1)CCNC2=CC(=O)C(=O)C(=C2O)CC3(C4C(=CCC3C)C(CCC4)(C)C)C
Canonical_SMILES	OC1=C(C[C@]2(C)[C@@H](C)CC=C3[C@@H]2CCCC3(C)C)C(=O)C(=O)C=C1NCCc1ccccc1
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/h5-7,9-10,13,17,19,23,30,32H,8,11-12,14-16,18H2,1-4H3
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/h5-7,9-10,13,17,19,23,30,32H,8,11-12,14-16,18H2,1-4H3/t19-,23-,29+/m0/s1
AuxInfo	1/0/N:23,24,25,26,1,2,3,16,4,5,17,15,8,27,18,29,7,28,20,6,9,12,19,10,13,11,14,21,22,30,31,33,32/E:(2,3)(6,7)(9,10)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d7;d9s10;d8;s7;s9s13;s8;;s16;s16;s12s17;s15;s12s18;s19s20;s20;s21;s21;s22;s6;s9s22;s27;s10s29;d13;d14;s11;s1;s2;s3;s4;s5;s7;s8;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;s30;s33;/rC:-5.8138,7.1279,0;-5.174,7.8965,0;-5.4736,6.1876,0;-4.1839,7.723,0;-4.4835,6.014,0;-3.8336,6.7809,0;.4498,5.1538,0;-2.6069,-.5,0;-.8352,3.6145,0;-.5357,5.3236,0;-1.1799,4.5587,0;-1.7377,-.0022,0;.7946,4.2096,0;.1538,3.4351,0;-3.4748,-.0022,0;-.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;-3.7344,2.8497,0;-2.8486,6.6082,0;-1.4794,2.8497,0;-1.8637,6.4356,0;-.8787,6.2629,0;1.7801,4.0398,0;.4968,2.4958,0;-2.1647,4.7328,0;-6.3063,7.2143,0;-5.3462,8.3659,0;-5.7951,5.8047,0;-3.8641,8.1073,0;-4.3134,5.5439,0;.7703,5.5376,0;-2.6071,-1,0;-3.6449,-.4724,0;-3.9673,.0842,0;.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;-4.1168,2.5276,0;-3.352,3.1718,0;-4.0565,3.2321,0;-2.7623,7.1007,0;-2.935,6.1157,0;-1.097,2.5276,0;-1.8618,3.1718,0;-1.7773,6.9281,0;-1.95,5.9431,0;-.5577,6.6463,0;-2.4862,4.3499,0;
Duplicates	ChEBI181135_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181135_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181135_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181135_s0_p0_t0.sdf