CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189528_p0 (103737)

Formula C₂₆H₄₀N₄O₃

MW 456.63

InChIKey CJUAPUCTSBZRHL-VEORKLDJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 4.1751

PSA 73.91

MR 141.276

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.50418

PM7_Total_Energy_ev -5364.92185

PM7_Electronic_Energy_ev -55764.69402

PM7_Dipole_Debye 4.51523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.745

PM7_LUMO_Energy_ev -0.043

PM7_COSMO_Area_square_ang 445.21

PM7_COSMO_Volue_cubic_ang 615.29

PM7_Electron_Affinity_ev 0.043

PM7_Ionization_Energy_ev 8.745

PM7_Energy_Gap_ev 8.702

PM7_Global_Hardness_ev 4.351

PM7_Global_Softness_ev 0.22983222247759136

PM7_Chemical_Potential_ev -4.394

PM7_Electronigativity_ev 4.394

PM7_Back_Donation_Energy_ev -1.08775

PM7_Electrophilicity_ev 2.2187124798896805

OPENEYE_Name 1-[[(1~{S},4~{S},6~{S})-6-isopropyl-3-methyl-4-[2-(4-methylpiperazin-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)N3CCN(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)N1CCN(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)/f/h27-28H

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)/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:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.8674,2.5126,0;-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;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;-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;

Duplicates ChEBI189528_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189528_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189528_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189528_p0.sdf

Formula	C₂₆H₄₀N₄O₃
MW	456.63
InChIKey	CJUAPUCTSBZRHL-VEORKLDJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	4.1751
PSA	73.91
MR	141.276
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.50418
PM7_Total_Energy_ev	-5364.92185
PM7_Electronic_Energy_ev	-55764.69402
PM7_Dipole_Debye	4.51523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.745
PM7_LUMO_Energy_ev	-0.043
PM7_COSMO_Area_square_ang	445.21
PM7_COSMO_Volue_cubic_ang	615.29
PM7_Electron_Affinity_ev	0.043
PM7_Ionization_Energy_ev	8.745
PM7_Energy_Gap_ev	8.702
PM7_Global_Hardness_ev	4.351
PM7_Global_Softness_ev	0.22983222247759136
PM7_Chemical_Potential_ev	-4.394
PM7_Electronigativity_ev	4.394
PM7_Back_Donation_Energy_ev	-1.08775
PM7_Electrophilicity_ev	2.2187124798896805
OPENEYE_Name	1-[[(1~{S},4~{S},6~{S})-6-isopropyl-3-methyl-4-[2-(4-methylpiperazin-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)N3CCN(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)N1CCN(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)/f/h27-28H
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)/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:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.8674,2.5126,0;-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;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;-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;
Duplicates	ChEBI189528_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189528_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189528_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189528_p0.sdf