CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193006 (106467)

Formula C₂₄H₃₁N₃O₂

MW 393.53

InChIKey QNQMVKRHUCFRIY-SPEPDGBUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

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 0

XLogP3 0

XLogP 3.63

logP 4.3434

PSA 73.99

MR 126.342

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.9727

PM7_Total_Energy_ev -4515.85499

PM7_Electronic_Energy_ev -41903.67556

PM7_Dipole_Debye 3.39499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.293

PM7_LUMO_Energy_ev -0.115

PM7_COSMO_Area_square_ang 413.35

PM7_COSMO_Volue_cubic_ang 517.48

PM7_Electron_Affinity_ev 0.115

PM7_Ionization_Energy_ev 8.293

PM7_Energy_Gap_ev 8.178

PM7_Global_Hardness_ev 4.089

PM7_Global_Softness_ev 0.24455857177794083

PM7_Chemical_Potential_ev -4.204

PM7_Electronigativity_ev 4.204

PM7_Back_Donation_Energy_ev -1.02225

PM7_Electrophilicity_ev 2.161117143555882

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

SMILES c1cc2c(c([nH]c2c(c1)CC=C(C)C)C(C=C)(C)C)CC3C(=O)NC(C(=O)N3)C

Canonical_SMILES C=CC(c1[nH]c2c(c1C[C@@H]1NC(=O)[C@@H](NC1=O)C)cccc2CC=C(C)C)(C)C

InChI 1/C24H31N3O2/c1-7-24(5,6)21-18(13-19-23(29)25-15(4)22(28)26-19)17-10-8-9-16(20(17)27-21)12-11-14(2)3/h7-11,15,19,27H,1,12-13H2,2-6H3,(H,25,29)(H,26,28)/f/h25-26H

InChI_3D 1S/C24H31N3O2/c1-7-24(5,6)21-18(13-19-23(29)25-15(4)22(28)26-19)17-10-8-9-16(20(17)27-21)12-11-14(2)3/h7-11,15,19,27H,1,12-13H2,2-6H3,(H,25,29)(H,26,28)/t15-,19-/m0/s1

AuxInfo 1/1/N:11,17,18,19,20,21,12,1,3,2,13,22,23,14,15,5,4,6,16,7,8,9,10,24,26,27,25,28,29/E:(2,3)(5,6)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s4;d4s5;d6;;;;d11;;d13;s9;s10;s14;s14;s15;;;s5s13;s6s16;s8s12s20s21;s7s8;s10s15;s9s16;d9;d10;s1;s2;s3;s11;s11;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s25;s26;s27;/rC:;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;.868,1.5138,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;2.1805,-4.0012,0;4.1653,-3.7176,0;6.5359,-.3635,0;6.0358,.5025,0;.868,3.5138,0;.002,4.0138,0;2.8023,-4.7909,0;3.5435,-2.9279,0;.002,5.0138,0;-.8641,3.5138,0;3.3525,-6.4521,0;5.0357,1.5024,0;5.0359,-.4976,0;.868,2.5138,0;3.0028,-1.2636,0;5.0358,.5024,0;2.6938,1.3169,0;3.7916,-4.6452,0;2.548,-3.0658,0;1.1912,-4.147,0;5.1552,-3.576,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;6.2859,-.7966,0;7.0359,-.3635,0;6.2858,.9355,0;1.301,3.7638,0;2.362,-5.0277,0;3.9845,-2.6924,0;.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;2.8778,-6.6093,0;3.8271,-6.2949,0;3.5097,-6.9268,0;4.5357,1.5024,0;5.0357,2.0024,0;5.5357,1.5024,0;5.5359,-.4976,0;4.5359,-.4976,0;5.0359,-.9976,0;1.368,2.5138,0;.368,2.5138,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;4.101,-5.038,0;2.2387,-2.673,0;

Duplicates ChEBI193006

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193006.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193006.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193006.sdf

Formula	C₂₄H₃₁N₃O₂
MW	393.53
InChIKey	QNQMVKRHUCFRIY-SPEPDGBUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
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	0
XLogP3	0
XLogP	3.63
logP	4.3434
PSA	73.99
MR	126.342
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.9727
PM7_Total_Energy_ev	-4515.85499
PM7_Electronic_Energy_ev	-41903.67556
PM7_Dipole_Debye	3.39499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.293
PM7_LUMO_Energy_ev	-0.115
PM7_COSMO_Area_square_ang	413.35
PM7_COSMO_Volue_cubic_ang	517.48
PM7_Electron_Affinity_ev	0.115
PM7_Ionization_Energy_ev	8.293
PM7_Energy_Gap_ev	8.178
PM7_Global_Hardness_ev	4.089
PM7_Global_Softness_ev	0.24455857177794083
PM7_Chemical_Potential_ev	-4.204
PM7_Electronigativity_ev	4.204
PM7_Back_Donation_Energy_ev	-1.02225
PM7_Electrophilicity_ev	2.161117143555882
OPENEYE_Name	(3~{S},6~{S})-3-[[2-(1,1-dimethylallyl)-7-(3-methylbut-2-enyl)-1~{H}-indol-3-yl]methyl]-6-methyl-piperazine-2,5-dione
SMILES	c1cc2c(c([nH]c2c(c1)CC=C(C)C)C(C=C)(C)C)CC3C(=O)NC(C(=O)N3)C
Canonical_SMILES	C=CC(c1[nH]c2c(c1C[C@@H]1NC(=O)[C@@H](NC1=O)C)cccc2CC=C(C)C)(C)C
InChI	1/C24H31N3O2/c1-7-24(5,6)21-18(13-19-23(29)25-15(4)22(28)26-19)17-10-8-9-16(20(17)27-21)12-11-14(2)3/h7-11,15,19,27H,1,12-13H2,2-6H3,(H,25,29)(H,26,28)/f/h25-26H
InChI_3D	1S/C24H31N3O2/c1-7-24(5,6)21-18(13-19-23(29)25-15(4)22(28)26-19)17-10-8-9-16(20(17)27-21)12-11-14(2)3/h7-11,15,19,27H,1,12-13H2,2-6H3,(H,25,29)(H,26,28)/t15-,19-/m0/s1
AuxInfo	1/1/N:11,17,18,19,20,21,12,1,3,2,13,22,23,14,15,5,4,6,16,7,8,9,10,24,26,27,25,28,29/E:(2,3)(5,6)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s4;d4s5;d6;;;;d11;;d13;s9;s10;s14;s14;s15;;;s5s13;s6s16;s8s12s20s21;s7s8;s10s15;s9s16;d9;d10;s1;s2;s3;s11;s11;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s25;s26;s27;/rC:;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;.868,1.5138,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;2.1805,-4.0012,0;4.1653,-3.7176,0;6.5359,-.3635,0;6.0358,.5025,0;.868,3.5138,0;.002,4.0138,0;2.8023,-4.7909,0;3.5435,-2.9279,0;.002,5.0138,0;-.8641,3.5138,0;3.3525,-6.4521,0;5.0357,1.5024,0;5.0359,-.4976,0;.868,2.5138,0;3.0028,-1.2636,0;5.0358,.5024,0;2.6938,1.3169,0;3.7916,-4.6452,0;2.548,-3.0658,0;1.1912,-4.147,0;5.1552,-3.576,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;6.2859,-.7966,0;7.0359,-.3635,0;6.2858,.9355,0;1.301,3.7638,0;2.362,-5.0277,0;3.9845,-2.6924,0;.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;2.8778,-6.6093,0;3.8271,-6.2949,0;3.5097,-6.9268,0;4.5357,1.5024,0;5.0357,2.0024,0;5.5357,1.5024,0;5.5359,-.4976,0;4.5359,-.4976,0;5.0359,-.9976,0;1.368,2.5138,0;.368,2.5138,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;4.101,-5.038,0;2.2387,-2.673,0;
Duplicates	ChEBI193006
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193006.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193006.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193006.sdf