CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189528_p7 (103738)

Formula C₂₆H₄₁N₄O₃

MW 457.64

InChIKey CJUAPUCTSBZRHL-JMUBQXECNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 4.3893

PSA 75.11

MR 142.239

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.88163

PM7_Total_Energy_ev -5372.37837

PM7_Electronic_Energy_ev -56998.636

PM7_Dipole_Debye 11.41604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.213

PM7_LUMO_Energy_ev -3.648

PM7_COSMO_Area_square_ang 437.42

PM7_COSMO_Volue_cubic_ang 602.34

PM7_Electron_Affinity_ev 3.648

PM7_Ionization_Energy_ev 11.213

PM7_Energy_Gap_ev 7.565

PM7_Global_Hardness_ev 3.7825

PM7_Global_Softness_ev 0.26437541308658297

PM7_Chemical_Potential_ev -7.4305

PM7_Electronigativity_ev 7.4305

PM7_Back_Donation_Energy_ev -0.945625

PM7_Electrophilicity_ev 7.298391308658295

OPENEYE_Name 1-[[(1~{S},4~{S},6~{S})-6-isopropyl-3-methyl-4-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxo-ethyl]cyclohex-2-en-1-yl]methyl]-3-(3-methoxyphenyl)urea

SMILES c1cc(cc(c1)OC)NC(=O)NCC2C=C(C(CC2C(C)C)CC(=O)N3CC[NH+](CC3)C)C

Canonical_SMILES COc1cccc(c1)NC(=O)NC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(=O)N1CC[N@H+](CC1)C

InChI 1/C26H40N4O3/c1-18(2)24-14-20(15-25(31)30-11-9-29(4)10-12-30)19(3)13-21(24)17-27-26(32)28-22-7-6-8-23(16-22)33-5/h6-8,13,16,18,20-21,24H,9-12,14-15,17H2,1-5H3,(H2,27,28,32)/p+1/fC26H41N4O3/h27-29H/q+1

InChI_3D 1S/C26H40N4O3/c1-18(2)24-14-20(15-25(31)30-11-9-29(4)10-12-30)19(3)13-21(24)17-27-26(32)28-22-7-6-8-23(16-22)33-5/h6-8,13,16,18,20-21,24H,9-12,14-15,17H2,1-5H3,(H2,27,28,32)/p+1/t20-,21-,24-/m0/s1

AuxInfo 1/1/N:20,21,19,22,23,1,2,3,14,15,12,13,7,11,24,4,25,26,8,17,16,5,6,18,9,10,30,29,28,27,31,32,33/E:(1,2)(9,10)(11,12)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;;;;;;s12;s13;s7;s8s11;s11s16;s8;;;;;s9s17;s16;s18s20s21;s9s12s13;s14s15s22;s5s10;s10s25;d9;d10;s6s23;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s29;s30;s28;/rC:-4.5529,-7.1547,0;-4.5602,-6.1547,0;-5.4212,-7.6611,0;-6.2953,-6.1624,0;-5.427,-5.6559,0;-6.2968,-7.1675,0;-2.4944,-3.0926,0;-1.5089,-3.2624,0;.8674,-1.4976,0;-4.5653,-4.1534,0;-1.2094,-1.5534,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.8392,-2.1483,0;-.8647,-2.4976,0;-2.1984,-1.3739,0;-1.166,-4.2018,0;-3.219,.3641,0;-4.584,-.0059,0;-.2601,2.851,0;-7.1562,-8.6713,0;.0014,-1.9976,0;-3.7037,-2.6509,0;-3.7165,-.5034,0;.8674,-.4976,0;.8674,1.5126,0;-5.4299,-4.6559,0;-4.5683,-3.1534,0;1.7334,-1.9976,0;-3.6978,-4.6509,0;-7.1606,-7.6713,0;-4.1184,-7.4021,0;-4.1282,-5.9028,0;-5.4175,-8.1611,0;-6.7286,-5.913,0;-2.8149,-3.4764,0;-1.2079,-1.0534,0;-.7169,-1.467,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-3.1624,-1.7669,0;-.5436,-2.8809,0;-2.0269,-.9043,0;-.6963,-4.0303,0;-1.6357,-4.3732,0;-.9945,-4.6715,0;-3.6528,.6128,0;-2.7853,.1154,0;-2.9703,.7979,0;-4.8327,-.4397,0;-5.0177,.2428,0;-4.3352,.4278,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;-6.6562,-8.6691,0;-7.6562,-8.6735,0;-7.154,-9.1713,0;.2514,-2.4306,0;-.2486,-1.5646,0;-3.4524,-3.0832,0;-3.955,-2.2186,0;-3.9652,-.9371,0;-5.8636,-4.4072,0;-5.002,-2.9047,0;1.1895,1.895,0;

Duplicates ChEBI189528_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189528_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189528_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189528_p7.sdf

Formula	C₂₆H₄₁N₄O₃
MW	457.64
InChIKey	CJUAPUCTSBZRHL-JMUBQXECNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	4.3893
PSA	75.11
MR	142.239
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.88163
PM7_Total_Energy_ev	-5372.37837
PM7_Electronic_Energy_ev	-56998.636
PM7_Dipole_Debye	11.41604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.213
PM7_LUMO_Energy_ev	-3.648
PM7_COSMO_Area_square_ang	437.42
PM7_COSMO_Volue_cubic_ang	602.34
PM7_Electron_Affinity_ev	3.648
PM7_Ionization_Energy_ev	11.213
PM7_Energy_Gap_ev	7.565
PM7_Global_Hardness_ev	3.7825
PM7_Global_Softness_ev	0.26437541308658297
PM7_Chemical_Potential_ev	-7.4305
PM7_Electronigativity_ev	7.4305
PM7_Back_Donation_Energy_ev	-0.945625
PM7_Electrophilicity_ev	7.298391308658295
OPENEYE_Name	1-[[(1~{S},4~{S},6~{S})-6-isopropyl-3-methyl-4-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxo-ethyl]cyclohex-2-en-1-yl]methyl]-3-(3-methoxyphenyl)urea
SMILES	c1cc(cc(c1)OC)NC(=O)NCC2C=C(C(CC2C(C)C)CC(=O)N3CC[NH+](CC3)C)C
Canonical_SMILES	COc1cccc(c1)NC(=O)NC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(=O)N1CC[N@H+](CC1)C
InChI	1/C26H40N4O3/c1-18(2)24-14-20(15-25(31)30-11-9-29(4)10-12-30)19(3)13-21(24)17-27-26(32)28-22-7-6-8-23(16-22)33-5/h6-8,13,16,18,20-21,24H,9-12,14-15,17H2,1-5H3,(H2,27,28,32)/p+1/fC26H41N4O3/h27-29H/q+1
InChI_3D	1S/C26H40N4O3/c1-18(2)24-14-20(15-25(31)30-11-9-29(4)10-12-30)19(3)13-21(24)17-27-26(32)28-22-7-6-8-23(16-22)33-5/h6-8,13,16,18,20-21,24H,9-12,14-15,17H2,1-5H3,(H2,27,28,32)/p+1/t20-,21-,24-/m0/s1
AuxInfo	1/1/N:20,21,19,22,23,1,2,3,14,15,12,13,7,11,24,4,25,26,8,17,16,5,6,18,9,10,30,29,28,27,31,32,33/E:(1,2)(9,10)(11,12)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;;;;;;s12;s13;s7;s8s11;s11s16;s8;;;;;s9s17;s16;s18s20s21;s9s12s13;s14s15s22;s5s10;s10s25;d9;d10;s6s23;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s29;s30;s28;/rC:-4.5529,-7.1547,0;-4.5602,-6.1547,0;-5.4212,-7.6611,0;-6.2953,-6.1624,0;-5.427,-5.6559,0;-6.2968,-7.1675,0;-2.4944,-3.0926,0;-1.5089,-3.2624,0;.8674,-1.4976,0;-4.5653,-4.1534,0;-1.2094,-1.5534,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.8392,-2.1483,0;-.8647,-2.4976,0;-2.1984,-1.3739,0;-1.166,-4.2018,0;-3.219,.3641,0;-4.584,-.0059,0;-.2601,2.851,0;-7.1562,-8.6713,0;.0014,-1.9976,0;-3.7037,-2.6509,0;-3.7165,-.5034,0;.8674,-.4976,0;.8674,1.5126,0;-5.4299,-4.6559,0;-4.5683,-3.1534,0;1.7334,-1.9976,0;-3.6978,-4.6509,0;-7.1606,-7.6713,0;-4.1184,-7.4021,0;-4.1282,-5.9028,0;-5.4175,-8.1611,0;-6.7286,-5.913,0;-2.8149,-3.4764,0;-1.2079,-1.0534,0;-.7169,-1.467,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-3.1624,-1.7669,0;-.5436,-2.8809,0;-2.0269,-.9043,0;-.6963,-4.0303,0;-1.6357,-4.3732,0;-.9945,-4.6715,0;-3.6528,.6128,0;-2.7853,.1154,0;-2.9703,.7979,0;-4.8327,-.4397,0;-5.0177,.2428,0;-4.3352,.4278,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;-6.6562,-8.6691,0;-7.6562,-8.6735,0;-7.154,-9.1713,0;.2514,-2.4306,0;-.2486,-1.5646,0;-3.4524,-3.0832,0;-3.955,-2.2186,0;-3.9652,-.9371,0;-5.8636,-4.4072,0;-5.002,-2.9047,0;1.1895,1.895,0;
Duplicates	ChEBI189528_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189528_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189528_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189528_p7.sdf