CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182948 (97848)

Formula C₂₈H₄₁N₃O₂

MW 451.65

InChIKey PEYTUVXFLCCGCC-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.19

logP 5.2069

PSA 68.36

MR 145.586

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.42663

PM7_Total_Energy_ev -5141.64388

PM7_Electronic_Energy_ev -56032.18512

PM7_Dipole_Debye 7.34307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.934

PM7_LUMO_Energy_ev -0.104

PM7_COSMO_Area_square_ang 436.82

PM7_COSMO_Volue_cubic_ang 596.08

PM7_Electron_Affinity_ev 0.104

PM7_Ionization_Energy_ev 7.934

PM7_Energy_Gap_ev 7.83

PM7_Global_Hardness_ev 3.915

PM7_Global_Softness_ev 0.2554278416347382

PM7_Chemical_Potential_ev -4.019

PM7_Electronigativity_ev 4.019

PM7_Back_Donation_Energy_ev -0.97875

PM7_Electrophilicity_ev 2.0628813537675605

OPENEYE_Name (6~{S},9~{S},14~{S},17~{R})-6-(hydroxymethyl)-9,14-diisopropyl-10,14,17-trimethyl-17-vinyl-2,7,10-triazatetracyclo[9.7.1.0^{4,19}.0^{13,18}]nonadeca-1(18),3,11(19),12-tetraen-8-one

SMILES c1c2c(c3c4c1N(C(C(=O)NC(Cc4c[nH]3)CO)C(C)C)C)C(CCC2(C)C(C)C)(C=C)C

Canonical_SMILES OC[C@H]1NC(=O)[C@H](C(C)C)N(c2c3c(C1)c[nH]c3c1c(c2)[C@@](C)(CC[C@]1(C)C=C)C(C)C)C

InChI 1/C28H41N3O2/c1-9-27(6)10-11-28(7,17(4)5)20-13-21-22-18(14-29-24(22)23(20)27)12-19(15-32)30-26(33)25(16(2)3)31(21)8/h9,13-14,16-17,19,25,29,32H,1,10-12,15H2,2-8H3,(H,30,33)/f/h30H

InChI_3D 1S/C28H41N3O2/c1-9-27(6)10-11-28(7,17(4)5)20-13-21-22-18(14-29-24(22)23(20)27)12-19(15-32)30-26(33)25(16(2)3)31(21)8/h9,13-14,16-17,19,25,29,32H,1,10-12,15H2,2-8H3,(H,30,33)/t19-,25-,27-,28-/m0/s1

AuxInfo 1/1/N:10,21,22,23,24,19,20,25,11,13,14,12,1,2,26,27,28,5,16,4,8,3,6,7,15,9,17,18,29,30,31,33,32/E:(2,3)(4,5)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s3;s4;s3d6;s1d3;;;d10;s5;;s13;s9;s12;s6s11s13;s4s14;s17;s18;;;;;;s16;s15s21s22;s18s23s24;s2s7;s9s16;s8s15s25;d9;s26;s1;s2;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s28;s29;s30;s33;/rC:;2.5827,-2.0685,0;1.5,-.866,0;-.5,-.866,0;2.4781,-1.0739,0;0,-1.7321,0;1,-1.7321,0;.8843,-.078,0;2.5786,1.8037,0;.6133,-3.9249,0;.4397,-2.9401,0;3.3611,-.6045,0;-1.5,-2.5981,0;-2,-1.7321,0;1.5884,1.6645,0;3.7357,.3227,0;-.5,-2.5981,0;-1.5,-.866,0;-.8039,-4.3215,0;-1.3264,.1188,0;.8635,3.5452,0;2.0028,4.3831,0;-3.4865,-1.2072,0;-4.0842,.0745,0;-.7033,1.5769,0;5.175,1.3181,0;1.8521,3.3945,0;-3.1445,-.2675,0;1.6691,-2.4752,0;3.4267,1.2738,0;.9192,.9214,0;2.7865,2.7818,0;5.9975,1.8869,0;-.25,.433,0;3.0157,-2.3185,0;1.0832,-4.0959,0;.2303,-4.2463,0;.8227,-2.6187,0;3.8589,-.6509,0;3.4594,-1.0947,0;-1.4132,-3.0905,0;-1.9698,-2.7691,0;-2.383,-2.0534,0;-2.383,-1.4107,0;1.1365,1.8785,0;4.1261,.0103,0;-.3115,-4.4083,0;-1.2963,-4.2347,0;-.8907,-4.8139,0;-1.8188,.2056,0;-1.2395,.6112,0;-.8339,.032,0;.7881,3.0509,0;.9388,4.0395,0;.3692,3.6206,0;2.497,4.3078,0;2.0781,4.8774,0;1.5085,4.4585,0;-3.0166,-1.3782,0;-3.9563,-1.0362,0;-3.6575,-1.677,0;-4.2552,-.3953,0;-3.9131,.5444,0;-4.554,.2455,0;-.516,2.0405,0;-.8906,1.1133,0;-1.1669,1.7642,0;4.8906,1.7294,0;5.4594,.9069,0;2.3464,3.3192,0;-2.9735,.2024,0;1.5652,-2.9643,0;3.8207,1.5816,0;5.9568,2.3853,0;

Duplicates ChEBI182948

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182948.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182948.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182948.sdf

Formula	C₂₈H₄₁N₃O₂
MW	451.65
InChIKey	PEYTUVXFLCCGCC-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.19
logP	5.2069
PSA	68.36
MR	145.586
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.42663
PM7_Total_Energy_ev	-5141.64388
PM7_Electronic_Energy_ev	-56032.18512
PM7_Dipole_Debye	7.34307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.934
PM7_LUMO_Energy_ev	-0.104
PM7_COSMO_Area_square_ang	436.82
PM7_COSMO_Volue_cubic_ang	596.08
PM7_Electron_Affinity_ev	0.104
PM7_Ionization_Energy_ev	7.934
PM7_Energy_Gap_ev	7.83
PM7_Global_Hardness_ev	3.915
PM7_Global_Softness_ev	0.2554278416347382
PM7_Chemical_Potential_ev	-4.019
PM7_Electronigativity_ev	4.019
PM7_Back_Donation_Energy_ev	-0.97875
PM7_Electrophilicity_ev	2.0628813537675605
OPENEYE_Name	(6~{S},9~{S},14~{S},17~{R})-6-(hydroxymethyl)-9,14-diisopropyl-10,14,17-trimethyl-17-vinyl-2,7,10-triazatetracyclo[9.7.1.0^{4,19}.0^{13,18}]nonadeca-1(18),3,11(19),12-tetraen-8-one
SMILES	c1c2c(c3c4c1N(C(C(=O)NC(Cc4c[nH]3)CO)C(C)C)C)C(CCC2(C)C(C)C)(C=C)C
Canonical_SMILES	OC[C@H]1NC(=O)[C@H](C(C)C)N(c2c3c(C1)c[nH]c3c1c(c2)[C@@](C)(CC[C@]1(C)C=C)C(C)C)C
InChI	1/C28H41N3O2/c1-9-27(6)10-11-28(7,17(4)5)20-13-21-22-18(14-29-24(22)23(20)27)12-19(15-32)30-26(33)25(16(2)3)31(21)8/h9,13-14,16-17,19,25,29,32H,1,10-12,15H2,2-8H3,(H,30,33)/f/h30H
InChI_3D	1S/C28H41N3O2/c1-9-27(6)10-11-28(7,17(4)5)20-13-21-22-18(14-29-24(22)23(20)27)12-19(15-32)30-26(33)25(16(2)3)31(21)8/h9,13-14,16-17,19,25,29,32H,1,10-12,15H2,2-8H3,(H,30,33)/t19-,25-,27-,28-/m0/s1
AuxInfo	1/1/N:10,21,22,23,24,19,20,25,11,13,14,12,1,2,26,27,28,5,16,4,8,3,6,7,15,9,17,18,29,30,31,33,32/E:(2,3)(4,5)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s3;s4;s3d6;s1d3;;;d10;s5;;s13;s9;s12;s6s11s13;s4s14;s17;s18;;;;;;s16;s15s21s22;s18s23s24;s2s7;s9s16;s8s15s25;d9;s26;s1;s2;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s28;s29;s30;s33;/rC:;2.5827,-2.0685,0;1.5,-.866,0;-.5,-.866,0;2.4781,-1.0739,0;0,-1.7321,0;1,-1.7321,0;.8843,-.078,0;2.5786,1.8037,0;.6133,-3.9249,0;.4397,-2.9401,0;3.3611,-.6045,0;-1.5,-2.5981,0;-2,-1.7321,0;1.5884,1.6645,0;3.7357,.3227,0;-.5,-2.5981,0;-1.5,-.866,0;-.8039,-4.3215,0;-1.3264,.1188,0;.8635,3.5452,0;2.0028,4.3831,0;-3.4865,-1.2072,0;-4.0842,.0745,0;-.7033,1.5769,0;5.175,1.3181,0;1.8521,3.3945,0;-3.1445,-.2675,0;1.6691,-2.4752,0;3.4267,1.2738,0;.9192,.9214,0;2.7865,2.7818,0;5.9975,1.8869,0;-.25,.433,0;3.0157,-2.3185,0;1.0832,-4.0959,0;.2303,-4.2463,0;.8227,-2.6187,0;3.8589,-.6509,0;3.4594,-1.0947,0;-1.4132,-3.0905,0;-1.9698,-2.7691,0;-2.383,-2.0534,0;-2.383,-1.4107,0;1.1365,1.8785,0;4.1261,.0103,0;-.3115,-4.4083,0;-1.2963,-4.2347,0;-.8907,-4.8139,0;-1.8188,.2056,0;-1.2395,.6112,0;-.8339,.032,0;.7881,3.0509,0;.9388,4.0395,0;.3692,3.6206,0;2.497,4.3078,0;2.0781,4.8774,0;1.5085,4.4585,0;-3.0166,-1.3782,0;-3.9563,-1.0362,0;-3.6575,-1.677,0;-4.2552,-.3953,0;-3.9131,.5444,0;-4.554,.2455,0;-.516,2.0405,0;-.8906,1.1133,0;-1.1669,1.7642,0;4.8906,1.7294,0;5.4594,.9069,0;2.3464,3.3192,0;-2.9735,.2024,0;1.5652,-2.9643,0;3.8207,1.5816,0;5.9568,2.3853,0;
Duplicates	ChEBI182948
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182948.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182948.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182948.sdf