CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181491 (97023)

Formula C₃₂H₃₆N₄O₂

MW 508.66

InChIKey UHTOUBUBRNIMLK-QQYWGXKINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.73

logP 6.0024

PSA 89.78

MR 162.569

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.55613

PM7_Total_Energy_ev -5751.09732

PM7_Electronic_Energy_ev -60412.35864

PM7_Dipole_Debye 2.20953

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.432

PM7_LUMO_Energy_ev -0.178

PM7_COSMO_Area_square_ang 506.65

PM7_COSMO_Volue_cubic_ang 651.64

PM7_Electron_Affinity_ev 0.178

PM7_Ionization_Energy_ev 8.432

PM7_Energy_Gap_ev 8.254

PM7_Global_Hardness_ev 4.127

PM7_Global_Softness_ev 0.242306760358614

PM7_Chemical_Potential_ev -4.305

PM7_Electronigativity_ev 4.305

PM7_Back_Donation_Energy_ev -1.03175

PM7_Electrophilicity_ev 2.245338623697601

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

SMILES c1ccc2c(c1)c(c([nH]2)C(C=C)(C)C)CC3C(=O)NC(C(=O)N3)Cc4c5ccccc5[nH]c4C(C=C)(C)C

Canonical_SMILES C=CC(c1[nH]c2c(c1C[C@@H]1NC(=O)[C@@H](NC1=O)Cc1c3ccccc3[nH]c1C(C=C)(C)C)cccc2)(C)C

InChI 1/C32H36N4O2/c1-7-31(3,4)27-21(19-13-9-11-15-23(19)33-27)17-25-29(37)36-26(30(38)35-25)18-22-20-14-10-12-16-24(20)34-28(22)32(5,6)8-2/h7-16,25-26,33-34H,1-2,17-18H2,3-6H3,(H,35,38)(H,36,37)/f/h35-36H

InChI_3D 1S/C32H36N4O2/c1-7-31(3,4)27-21(19-13-9-11-15-23(19)33-27)17-25-29(37)36-26(30(38)35-25)18-22-20-14-10-12-16-24(20)34-28(22)32(5,6)8-2/h7-16,25-26,33-34H,1-2,17-18H2,3-6H3,(H,35,38)(H,36,37)/t25-,26-/m0/s1

AuxInfo 1/1/N:19,20,25,26,27,28,21,22,1,2,3,4,5,6,7,8,29,30,9,10,11,12,13,14,23,24,15,16,17,18,31,32,33,34,35,36,37,38/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)/gE:(1,2)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;s10;d7s9;d8s10;d11;d12;;;;;d19;d20;s17;s18;;;;;s11s23;s12s24;s15s21s25s26;s16s22s27s28;s13s15;s14s16;s18s23;s17s24;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s33;s34;s35;s36;/rC:;6.7778,-9.1626,0;0,1.0058,0;6.7721,-10.1684,0;.868,-.4978,0;5.9127,-8.6599,0;.868,1.5138,0;5.9012,-10.6714,0;1.736,-.0012,0;5.0419,-9.1515,0;2.6938,-.3125,0;4.0859,-8.8348,0;1.736,1.0058,0;5.0361,-10.1585,0;3.2858,.5023,0;3.4892,-9.6462,0;4.3925,-4.4345,0;2.4061,-4.7067,0;6.5357,1.3685,0;.2442,-8.7618,0;6.0358,.5025,0;.7393,-9.6307,0;3.7752,-3.6413,0;3.0234,-5.4999,0;5.0359,-.4976,0;5.0357,1.5024,0;1.7336,-10.6363,0;1.7449,-8.6363,0;3.2345,-1.9769,0;3.5546,-7.1673,0;5.0358,.5024,0;1.7392,-9.6363,0;2.6938,1.3169,0;4.0766,-10.4641,0;2.7851,-3.7813,0;4.0197,-5.3677,0;5.3826,-4.2943,0;1.4154,-4.8426,0;-.4327,-.2506,0;7.2119,-8.9145,0;-.4337,1.2545,0;7.2044,-10.4196,0;.8677,-.9978,0;5.9158,-8.1599,0;.868,2.0138,0;5.8984,-11.1714,0;7.0357,1.3685,0;6.2857,1.8015,0;-.2558,-8.759,0;.4966,-8.3302,0;6.2858,.0695,0;.4868,-10.0623,0;4.2169,-3.4069,0;2.5811,-5.733,0;4.5359,-.4976,0;5.5359,-.4976,0;5.0359,-.9976,0;5.5357,1.5024,0;4.5357,1.5024,0;5.0357,2.0024,0;2.2336,-10.6391,0;1.2336,-10.6335,0;1.7308,-11.1363,0;1.2449,-8.6335,0;2.2449,-8.6391,0;1.7477,-8.1363,0;3.71,-1.8224,0;2.759,-2.1314,0;3.0782,-7.3191,0;4.0311,-7.0156,0;2.8483,1.7924,0;3.9194,-10.9388,0;2.478,-3.3867,0;4.3267,-5.7623,0;

Duplicates ChEBI181491

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181491.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181491.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181491.sdf

Formula	C₃₂H₃₆N₄O₂
MW	508.66
InChIKey	UHTOUBUBRNIMLK-QQYWGXKINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.73
logP	6.0024
PSA	89.78
MR	162.569
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.55613
PM7_Total_Energy_ev	-5751.09732
PM7_Electronic_Energy_ev	-60412.35864
PM7_Dipole_Debye	2.20953
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.432
PM7_LUMO_Energy_ev	-0.178
PM7_COSMO_Area_square_ang	506.65
PM7_COSMO_Volue_cubic_ang	651.64
PM7_Electron_Affinity_ev	0.178
PM7_Ionization_Energy_ev	8.432
PM7_Energy_Gap_ev	8.254
PM7_Global_Hardness_ev	4.127
PM7_Global_Softness_ev	0.242306760358614
PM7_Chemical_Potential_ev	-4.305
PM7_Electronigativity_ev	4.305
PM7_Back_Donation_Energy_ev	-1.03175
PM7_Electrophilicity_ev	2.245338623697601
OPENEYE_Name	(3~{S},6~{S})-3,6-bis[[2-(1,1-dimethylallyl)-1~{H}-indol-3-yl]methyl]piperazine-2,5-dione
SMILES	c1ccc2c(c1)c(c([nH]2)C(C=C)(C)C)CC3C(=O)NC(C(=O)N3)Cc4c5ccccc5[nH]c4C(C=C)(C)C
Canonical_SMILES	C=CC(c1[nH]c2c(c1C[C@@H]1NC(=O)[C@@H](NC1=O)Cc1c3ccccc3[nH]c1C(C=C)(C)C)cccc2)(C)C
InChI	1/C32H36N4O2/c1-7-31(3,4)27-21(19-13-9-11-15-23(19)33-27)17-25-29(37)36-26(30(38)35-25)18-22-20-14-10-12-16-24(20)34-28(22)32(5,6)8-2/h7-16,25-26,33-34H,1-2,17-18H2,3-6H3,(H,35,38)(H,36,37)/f/h35-36H
InChI_3D	1S/C32H36N4O2/c1-7-31(3,4)27-21(19-13-9-11-15-23(19)33-27)17-25-29(37)36-26(30(38)35-25)18-22-20-14-10-12-16-24(20)34-28(22)32(5,6)8-2/h7-16,25-26,33-34H,1-2,17-18H2,3-6H3,(H,35,38)(H,36,37)/t25-,26-/m0/s1
AuxInfo	1/1/N:19,20,25,26,27,28,21,22,1,2,3,4,5,6,7,8,29,30,9,10,11,12,13,14,23,24,15,16,17,18,31,32,33,34,35,36,37,38/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)/gE:(1,2)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;s10;d7s9;d8s10;d11;d12;;;;;d19;d20;s17;s18;;;;;s11s23;s12s24;s15s21s25s26;s16s22s27s28;s13s15;s14s16;s18s23;s17s24;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s33;s34;s35;s36;/rC:;6.7778,-9.1626,0;0,1.0058,0;6.7721,-10.1684,0;.868,-.4978,0;5.9127,-8.6599,0;.868,1.5138,0;5.9012,-10.6714,0;1.736,-.0012,0;5.0419,-9.1515,0;2.6938,-.3125,0;4.0859,-8.8348,0;1.736,1.0058,0;5.0361,-10.1585,0;3.2858,.5023,0;3.4892,-9.6462,0;4.3925,-4.4345,0;2.4061,-4.7067,0;6.5357,1.3685,0;.2442,-8.7618,0;6.0358,.5025,0;.7393,-9.6307,0;3.7752,-3.6413,0;3.0234,-5.4999,0;5.0359,-.4976,0;5.0357,1.5024,0;1.7336,-10.6363,0;1.7449,-8.6363,0;3.2345,-1.9769,0;3.5546,-7.1673,0;5.0358,.5024,0;1.7392,-9.6363,0;2.6938,1.3169,0;4.0766,-10.4641,0;2.7851,-3.7813,0;4.0197,-5.3677,0;5.3826,-4.2943,0;1.4154,-4.8426,0;-.4327,-.2506,0;7.2119,-8.9145,0;-.4337,1.2545,0;7.2044,-10.4196,0;.8677,-.9978,0;5.9158,-8.1599,0;.868,2.0138,0;5.8984,-11.1714,0;7.0357,1.3685,0;6.2857,1.8015,0;-.2558,-8.759,0;.4966,-8.3302,0;6.2858,.0695,0;.4868,-10.0623,0;4.2169,-3.4069,0;2.5811,-5.733,0;4.5359,-.4976,0;5.5359,-.4976,0;5.0359,-.9976,0;5.5357,1.5024,0;4.5357,1.5024,0;5.0357,2.0024,0;2.2336,-10.6391,0;1.2336,-10.6335,0;1.7308,-11.1363,0;1.2449,-8.6335,0;2.2449,-8.6391,0;1.7477,-8.1363,0;3.71,-1.8224,0;2.759,-2.1314,0;3.0782,-7.3191,0;4.0311,-7.0156,0;2.8483,1.7924,0;3.9194,-10.9388,0;2.478,-3.3867,0;4.3267,-5.7623,0;
Duplicates	ChEBI181491
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181491.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181491.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181491.sdf