CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193011_t0 (106474)

Formula C₂₉H₃₇N₃O₂

MW 459.63

InChIKey NVZHTXBVXJVJTP-PUXXYCQMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

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 5.49

logP 6.2819

PSA 73.99

MR 150.38

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.36302

PM7_Total_Energy_ev -5210.50266

PM7_Electronic_Energy_ev -52830.84528

PM7_Dipole_Debye 2.78406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.97

PM7_LUMO_Energy_ev -0.158

PM7_COSMO_Area_square_ang 488.33

PM7_COSMO_Volue_cubic_ang 619.09

PM7_Electron_Affinity_ev 0.158

PM7_Ionization_Energy_ev 7.97

PM7_Energy_Gap_ev 7.812

PM7_Global_Hardness_ev 3.906

PM7_Global_Softness_ev 0.2560163850486431

PM7_Chemical_Potential_ev -4.064

PM7_Electronigativity_ev 4.064

PM7_Back_Donation_Energy_ev -0.9765

PM7_Electrophilicity_ev 2.114195596518177

OPENEYE_Name (3~{E},6~{S})-3-[[2-(1,1-dimethylallyl)-5,7-bis(3-methylbut-2-enyl)-1~{H}-indol-3-yl]methylene]-6-methyl-piperazine-2,5-dione

SMILES c1c2c(c([nH]c2c(cc1CC=C(C)C)CC=C(C)C)C(C=C)(C)C)C=C3C(=O)NC(C(=O)N3)C

Canonical_SMILES C=CC(c1[nH]c2c(c1/C=C1/NC(=O)[C@@H](NC1=O)C)cc(cc2CC=C(C)C)CC=C(C)C)(C)C

InChI 1/C29H37N3O2/c1-9-29(7,8)26-23(16-24-28(34)30-19(6)27(33)31-24)22-15-20(12-10-17(2)3)14-21(25(22)32-26)13-11-18(4)5/h9-11,14-16,19,32H,1,12-13H2,2-8H3,(H,30,34)(H,31,33)/f/h30-31H

InChI_3D 1S/C29H37N3O2/c1-9-29(7,8)26-23(16-24-28(34)30-19(6)27(33)31-24)22-15-20(12-10-17(2)3)14-21(25(22)32-26)13-11-18(4)5/h9-11,14-16,19,32H,1,12-13H2,2-8H3,(H,30,34)(H,31,33)/b24-16+/t19-/m0/s1

AuxInfo 1/1/N:12,20,21,22,23,24,25,26,14,15,16,27,28,2,1,13,17,18,19,5,6,3,4,9,7,8,11,10,29,32,31,30,34,33/E:(2,3)(4,5)(7,8)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2;s3d6;d4;;s9;;;s4w9;d12;;;d15;d16;s11;s17;s17;s18;s18;s19;;;s5s15;s6s16;s8s14s25s26;s7s8;s9s11;s10s19;d10;d11;s1;s2;s12;s12;s13;s14;s15;s16;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s30;s31;s32;/rC:.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;2.6938,-.3125,0;;.868,1.5138,0;1.736,1.0058,0;3.2858,.5023,0;2.5653,-2.72,0;2.8746,-3.6763,0;.9147,-3.2537,0;6.5359,-.3635,0;3.2345,-1.9769,0;6.0358,.5025,0;-1.7306,-1.0025,0;.868,3.5138,0;-2.5974,-.5038,0;.002,4.0138,0;1.2239,-4.2101,0;-3.4627,-1.005,0;-2.5988,.4962,0;.002,5.0138,0;-.8641,3.5138,0;-.5099,-4.4478,0;5.0357,1.5024,0;5.0359,-.4976,0;-.8653,-.5013,0;.868,2.5138,0;5.0358,.5024,0;2.6938,1.3169,0;1.5869,-2.5134,0;2.2054,-4.4261,0;3.853,-3.8828,0;-.0629,-3.043,0;.8677,-.9978,0;-.4337,1.2545,0;6.2859,-.7966,0;7.0359,-.3635,0;3.7236,-2.0809,0;6.2858,.9355,0;-1.7299,-1.5025,0;1.301,3.7638,0;1.2038,-4.7097,0;-3.212,-1.4377,0;-3.7133,-.5724,0;-3.8953,-1.2556,0;-3.0988,.4955,0;-2.0988,.497,0;-2.5995,.9962,0;.502,5.0138,0;-.498,5.0138,0;.002,5.5138,0;-.6141,3.0808,0;-1.1141,3.9468,0;-1.2971,3.2638,0;-.5778,-3.9524,0;-.442,-4.9432,0;-1.0052,-4.5157,0;4.5357,1.5024,0;5.5357,1.5024,0;5.0357,2.0024,0;5.5359,-.4976,0;4.5359,-.4976,0;5.0359,-.9976,0;-.6147,-.9339,0;-1.1159,-.0686,0;1.368,2.5138,0;.368,2.5138,0;2.8483,1.7924,0;1.4331,-2.0376,0;2.3592,-4.9018,0;

Duplicates ChEBI193011_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193011_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193011_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193011_t0.sdf

Formula	C₂₉H₃₇N₃O₂
MW	459.63
InChIKey	NVZHTXBVXJVJTP-PUXXYCQMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
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	5.49
logP	6.2819
PSA	73.99
MR	150.38
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.36302
PM7_Total_Energy_ev	-5210.50266
PM7_Electronic_Energy_ev	-52830.84528
PM7_Dipole_Debye	2.78406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.97
PM7_LUMO_Energy_ev	-0.158
PM7_COSMO_Area_square_ang	488.33
PM7_COSMO_Volue_cubic_ang	619.09
PM7_Electron_Affinity_ev	0.158
PM7_Ionization_Energy_ev	7.97
PM7_Energy_Gap_ev	7.812
PM7_Global_Hardness_ev	3.906
PM7_Global_Softness_ev	0.2560163850486431
PM7_Chemical_Potential_ev	-4.064
PM7_Electronigativity_ev	4.064
PM7_Back_Donation_Energy_ev	-0.9765
PM7_Electrophilicity_ev	2.114195596518177
OPENEYE_Name	(3~{E},6~{S})-3-[[2-(1,1-dimethylallyl)-5,7-bis(3-methylbut-2-enyl)-1~{H}-indol-3-yl]methylene]-6-methyl-piperazine-2,5-dione
SMILES	c1c2c(c([nH]c2c(cc1CC=C(C)C)CC=C(C)C)C(C=C)(C)C)C=C3C(=O)NC(C(=O)N3)C
Canonical_SMILES	C=CC(c1[nH]c2c(c1/C=C1/NC(=O)[C@@H](NC1=O)C)cc(cc2CC=C(C)C)CC=C(C)C)(C)C
InChI	1/C29H37N3O2/c1-9-29(7,8)26-23(16-24-28(34)30-19(6)27(33)31-24)22-15-20(12-10-17(2)3)14-21(25(22)32-26)13-11-18(4)5/h9-11,14-16,19,32H,1,12-13H2,2-8H3,(H,30,34)(H,31,33)/f/h30-31H
InChI_3D	1S/C29H37N3O2/c1-9-29(7,8)26-23(16-24-28(34)30-19(6)27(33)31-24)22-15-20(12-10-17(2)3)14-21(25(22)32-26)13-11-18(4)5/h9-11,14-16,19,32H,1,12-13H2,2-8H3,(H,30,34)(H,31,33)/b24-16+/t19-/m0/s1
AuxInfo	1/1/N:12,20,21,22,23,24,25,26,14,15,16,27,28,2,1,13,17,18,19,5,6,3,4,9,7,8,11,10,29,32,31,30,34,33/E:(2,3)(4,5)(7,8)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2;s3d6;d4;;s9;;;s4w9;d12;;;d15;d16;s11;s17;s17;s18;s18;s19;;;s5s15;s6s16;s8s14s25s26;s7s8;s9s11;s10s19;d10;d11;s1;s2;s12;s12;s13;s14;s15;s16;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s30;s31;s32;/rC:.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;2.6938,-.3125,0;;.868,1.5138,0;1.736,1.0058,0;3.2858,.5023,0;2.5653,-2.72,0;2.8746,-3.6763,0;.9147,-3.2537,0;6.5359,-.3635,0;3.2345,-1.9769,0;6.0358,.5025,0;-1.7306,-1.0025,0;.868,3.5138,0;-2.5974,-.5038,0;.002,4.0138,0;1.2239,-4.2101,0;-3.4627,-1.005,0;-2.5988,.4962,0;.002,5.0138,0;-.8641,3.5138,0;-.5099,-4.4478,0;5.0357,1.5024,0;5.0359,-.4976,0;-.8653,-.5013,0;.868,2.5138,0;5.0358,.5024,0;2.6938,1.3169,0;1.5869,-2.5134,0;2.2054,-4.4261,0;3.853,-3.8828,0;-.0629,-3.043,0;.8677,-.9978,0;-.4337,1.2545,0;6.2859,-.7966,0;7.0359,-.3635,0;3.7236,-2.0809,0;6.2858,.9355,0;-1.7299,-1.5025,0;1.301,3.7638,0;1.2038,-4.7097,0;-3.212,-1.4377,0;-3.7133,-.5724,0;-3.8953,-1.2556,0;-3.0988,.4955,0;-2.0988,.497,0;-2.5995,.9962,0;.502,5.0138,0;-.498,5.0138,0;.002,5.5138,0;-.6141,3.0808,0;-1.1141,3.9468,0;-1.2971,3.2638,0;-.5778,-3.9524,0;-.442,-4.9432,0;-1.0052,-4.5157,0;4.5357,1.5024,0;5.5357,1.5024,0;5.0357,2.0024,0;5.5359,-.4976,0;4.5359,-.4976,0;5.0359,-.9976,0;-.6147,-.9339,0;-1.1159,-.0686,0;1.368,2.5138,0;.368,2.5138,0;2.8483,1.7924,0;1.4331,-2.0376,0;2.3592,-4.9018,0;
Duplicates	ChEBI193011_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193011_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193011_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193011_t0.sdf