CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183445_t0 (98255)

Formula C₂₁H₂₆N₄O₃

MW 382.46

InChIKey UHYMYHGMLSZFSU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 4.0319

PSA 78.14

MR 116.199

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.09612

PM7_Total_Energy_ev -4557.56364

PM7_Electronic_Energy_ev -38613.57019

PM7_Dipole_Debye 5.92528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.978

PM7_LUMO_Energy_ev -1.527

PM7_COSMO_Area_square_ang 390.17

PM7_COSMO_Volue_cubic_ang 463.27

PM7_Electron_Affinity_ev 1.527

PM7_Ionization_Energy_ev 8.978

PM7_Energy_Gap_ev 7.451

PM7_Global_Hardness_ev 3.7255

PM7_Global_Softness_ev 0.2684203462622467

PM7_Chemical_Potential_ev -5.2525

PM7_Electronigativity_ev 5.2525

PM7_Back_Donation_Energy_ev -0.931375

PM7_Electrophilicity_ev 3.7026917527848613

OPENEYE_Name cyclohexyl-[4-(4-nitro-2-pyrrol-1-yl-phenyl)piperazin-1-yl]methanone

SMILES c1ccn(c1)c2cc(ccc2N3CCN(CC3)C(=O)C4CCCCC4)[N+](=O)[O-]

Canonical_SMILES O=C(N1CCN(CC1)c1ccc(cc1n1cccc1)[N](=O)O)C1CCCCC1

InChI 1/C21H26N4O3/c26-21(17-6-2-1-3-7-17)24-14-12-23(13-15-24)19-9-8-18(25(27)28)16-20(19)22-10-4-5-11-22/h4-5,8-11,16-17H,1-3,6-7,12-15H2

InChI_3D 1S/C21H27N4O3/c26-21(17-6-2-1-3-7-17)24-14-12-23(13-15-24)19-9-8-18(25(27)28)16-20(19)22-10-4-5-11-22/h4-5,8-11,16-17H,1-3,6-7,12-15H2,(H,27,28)

AuxInfo 1/0/N:12,13,14,1,2,15,16,4,3,6,7,17,18,19,20,5,21,10,9,8,11,22,23,24,25,27,26,28/E:(2,3)(4,5)(6,7)(10,11)(12,13)(14,15)(27,28)/CRV:25.5/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d3;;d1;d2;s5;s3d8;s4d5;;;s12;s12;s13;s14;;;s17;s18;s11s15s16;s6s7s8;s9s17s18;s11s19s20;s10;s25;d11;d25;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:-2.5963,-.6597,0;-3.0996,-1.5255,0;1.7349,-2.7451,0;1.7349,-3.7503,0;-.0001,-3.7503,0;-1.6194,-.873,0;-2.4335,-2.2734,0;-.0001,-2.7451,0;.8674,-2.2476,0;.8674,-4.258,0;.8674,2.5126,0;3.0668,5.2781,0;2.0818,5.1054,0;3.7134,4.5152,0;1.7399,4.1601,0;3.3714,3.5699,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.3829,3.3876,0;-1.5144,-1.8679,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-5.258,0;1.7334,-5.758,0;.0014,3.0126,0;.0014,-5.758,0;-2.7977,-.202,0;-3.5971,-1.5757,0;2.1675,-2.4945,0;2.1686,-3.999,0;-.4339,-3.999,0;-1.247,-.5394,0;-2.5396,-2.762,0;3.4991,5.5294,0;2.8953,5.7478,0;2.0818,5.6054,0;1.5893,5.1917,0;4.1471,4.2664,0;4.0333,4.8995,0;1.3069,4.4101,0;1.4177,3.7777,0;3.3744,3.0699,0;3.8642,3.485,0;-.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;2.5558,2.9184,0;

Duplicates ChEBI183445_t0;ChEBI183445_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183445_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183445_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183445_t0.sdf

Formula	C₂₁H₂₆N₄O₃
MW	382.46
InChIKey	UHYMYHGMLSZFSU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	4.0319
PSA	78.14
MR	116.199
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.09612
PM7_Total_Energy_ev	-4557.56364
PM7_Electronic_Energy_ev	-38613.57019
PM7_Dipole_Debye	5.92528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.978
PM7_LUMO_Energy_ev	-1.527
PM7_COSMO_Area_square_ang	390.17
PM7_COSMO_Volue_cubic_ang	463.27
PM7_Electron_Affinity_ev	1.527
PM7_Ionization_Energy_ev	8.978
PM7_Energy_Gap_ev	7.451
PM7_Global_Hardness_ev	3.7255
PM7_Global_Softness_ev	0.2684203462622467
PM7_Chemical_Potential_ev	-5.2525
PM7_Electronigativity_ev	5.2525
PM7_Back_Donation_Energy_ev	-0.931375
PM7_Electrophilicity_ev	3.7026917527848613
OPENEYE_Name	cyclohexyl-[4-(4-nitro-2-pyrrol-1-yl-phenyl)piperazin-1-yl]methanone
SMILES	c1ccn(c1)c2cc(ccc2N3CCN(CC3)C(=O)C4CCCCC4)[N+](=O)[O-]
Canonical_SMILES	O=C(N1CCN(CC1)c1ccc(cc1n1cccc1)[N](=O)O)C1CCCCC1
InChI	1/C21H26N4O3/c26-21(17-6-2-1-3-7-17)24-14-12-23(13-15-24)19-9-8-18(25(27)28)16-20(19)22-10-4-5-11-22/h4-5,8-11,16-17H,1-3,6-7,12-15H2
InChI_3D	1S/C21H27N4O3/c26-21(17-6-2-1-3-7-17)24-14-12-23(13-15-24)19-9-8-18(25(27)28)16-20(19)22-10-4-5-11-22/h4-5,8-11,16-17H,1-3,6-7,12-15H2,(H,27,28)
AuxInfo	1/0/N:12,13,14,1,2,15,16,4,3,6,7,17,18,19,20,5,21,10,9,8,11,22,23,24,25,27,26,28/E:(2,3)(4,5)(6,7)(10,11)(12,13)(14,15)(27,28)/CRV:25.5/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d3;;d1;d2;s5;s3d8;s4d5;;;s12;s12;s13;s14;;;s17;s18;s11s15s16;s6s7s8;s9s17s18;s11s19s20;s10;s25;d11;d25;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:-2.5963,-.6597,0;-3.0996,-1.5255,0;1.7349,-2.7451,0;1.7349,-3.7503,0;-.0001,-3.7503,0;-1.6194,-.873,0;-2.4335,-2.2734,0;-.0001,-2.7451,0;.8674,-2.2476,0;.8674,-4.258,0;.8674,2.5126,0;3.0668,5.2781,0;2.0818,5.1054,0;3.7134,4.5152,0;1.7399,4.1601,0;3.3714,3.5699,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.3829,3.3876,0;-1.5144,-1.8679,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-5.258,0;1.7334,-5.758,0;.0014,3.0126,0;.0014,-5.758,0;-2.7977,-.202,0;-3.5971,-1.5757,0;2.1675,-2.4945,0;2.1686,-3.999,0;-.4339,-3.999,0;-1.247,-.5394,0;-2.5396,-2.762,0;3.4991,5.5294,0;2.8953,5.7478,0;2.0818,5.6054,0;1.5893,5.1917,0;4.1471,4.2664,0;4.0333,4.8995,0;1.3069,4.4101,0;1.4177,3.7777,0;3.3744,3.0699,0;3.8642,3.485,0;-.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;2.5558,2.9184,0;
Duplicates	ChEBI183445_t0;ChEBI183445_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183445_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183445_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183445_t0.sdf