CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187866_t0 (102262)

Formula C₁₈H₂₈N₄O₅S

MW 412.5

InChIKey WNIPBGJWMANRGA-PXPUHDKANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 5.8677

PSA 145.34

MR 108.232

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.23689

PM7_Total_Energy_ev -4985.57157

PM7_Electronic_Energy_ev -43690.31521

PM7_Dipole_Debye 12.44718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.202

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 388.86

PM7_COSMO_Volue_cubic_ang 492.35

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 9.202

PM7_Energy_Gap_ev 8.289

PM7_Global_Hardness_ev 4.1445

PM7_Global_Softness_ev 0.24128362890577873

PM7_Chemical_Potential_ev -5.0575

PM7_Electronigativity_ev 5.0575

PM7_Back_Donation_Energy_ev -1.036125

PM7_Electrophilicity_ev 3.0858132766316806

OPENEYE_Name 1-[2-(cyclohexylamino)-5-nitro-phenyl]sulfonyl-3-pentyl-urea

SMILES c1cc(cc(c1NC2CCCCC2)S(=O)(=O)NC(=O)NCCCCC)[N+](=O)[O-]

Canonical_SMILES CCCCCNC(=O)NS(=O)(=O)c1cc(ccc1NC1CCCCC1)[N](=O)O

InChI 1/C18H28N4O5S/c1-2-3-7-12-19-18(23)21-28(26,27)17-13-15(22(24)25)10-11-16(17)20-14-8-5-4-6-9-14/h10-11,13-14,20H,2-9,12H2,1H3,(H2,19,21,23)/f/h19,21H

InChI_3D 1S/C18H29N4O5S/c1-2-3-7-12-19-18(23)21-28(26,27)17-13-15(22(24)25)10-11-16(17)20-14-8-5-4-6-9-14/h10-11,13-14,20H,2-9,12H2,1H3,(H,24,25)(H2,19,21,23)

AuxInfo 1/1/N:14,15,16,8,9,10,17,11,12,2,1,18,3,13,5,4,6,7,20,19,21,22,24,23,25,26,27,28/E:(5,6)(8,9)(24,25)(26,27)/F:m/E:m/CRV:22.5,28.6/rA:56nCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s8;s8;s9;s10;s11s12;;s14;s15;s16;s17;s4s13;s7s18;s7;s5;s22;d7;d22;;;s6s21d26d27;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.866,4.5104,0;-5.8788,1.8409,0;-5.2389,2.6095,0;-5.5385,.9005,0;-4.2488,2.4359,0;-4.5484,.727,0;-3.8986,1.4938,0;-5.1962,8.0104,0;-4.3301,7.5104,0;-3.4641,7.0104,0;-2.5981,6.5104,0;-1.732,6.0104,0;-2.3856,2.3732,0;-.866,5.5104,0;0,4.0104,0;1.7328,-.0038,0;2.5995,.495,0;-1.7321,4.0104,0;1.7313,-1.0038,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-6.3118,1.5909,0;-6.2009,2.2233,0;-5.6727,2.8582,0;-5.0689,3.0797,0;-5.5385,.4005,0;-6.031,.8142,0;-4.2503,2.9359,0;-3.7569,2.5251,0;-4.1162,.4757,0;-4.7199,.2573,0;-3.5776,1.1104,0;-4.9462,8.4434,0;-5.4462,7.5774,0;-5.6292,8.2604,0;-4.0801,7.9434,0;-4.5801,7.0774,0;-3.2141,7.4434,0;-3.7141,6.5774,0;-2.3481,6.9434,0;-2.8481,6.0774,0;-1.482,6.4434,0;-1.982,5.5774,0;-2.3871,2.8732,0;-.433,5.7604,0;.433,4.2604,0;

Duplicates ChEBI187866_t0;ChEBI187866_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187866_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187866_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187866_t0.sdf

Formula	C₁₈H₂₈N₄O₅S
MW	412.5
InChIKey	WNIPBGJWMANRGA-PXPUHDKANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	5.8677
PSA	145.34
MR	108.232
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.23689
PM7_Total_Energy_ev	-4985.57157
PM7_Electronic_Energy_ev	-43690.31521
PM7_Dipole_Debye	12.44718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.202
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	388.86
PM7_COSMO_Volue_cubic_ang	492.35
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	9.202
PM7_Energy_Gap_ev	8.289
PM7_Global_Hardness_ev	4.1445
PM7_Global_Softness_ev	0.24128362890577873
PM7_Chemical_Potential_ev	-5.0575
PM7_Electronigativity_ev	5.0575
PM7_Back_Donation_Energy_ev	-1.036125
PM7_Electrophilicity_ev	3.0858132766316806
OPENEYE_Name	1-[2-(cyclohexylamino)-5-nitro-phenyl]sulfonyl-3-pentyl-urea
SMILES	c1cc(cc(c1NC2CCCCC2)S(=O)(=O)NC(=O)NCCCCC)[N+](=O)[O-]
Canonical_SMILES	CCCCCNC(=O)NS(=O)(=O)c1cc(ccc1NC1CCCCC1)[N](=O)O
InChI	1/C18H28N4O5S/c1-2-3-7-12-19-18(23)21-28(26,27)17-13-15(22(24)25)10-11-16(17)20-14-8-5-4-6-9-14/h10-11,13-14,20H,2-9,12H2,1H3,(H2,19,21,23)/f/h19,21H
InChI_3D	1S/C18H29N4O5S/c1-2-3-7-12-19-18(23)21-28(26,27)17-13-15(22(24)25)10-11-16(17)20-14-8-5-4-6-9-14/h10-11,13-14,20H,2-9,12H2,1H3,(H,24,25)(H2,19,21,23)
AuxInfo	1/1/N:14,15,16,8,9,10,17,11,12,2,1,18,3,13,5,4,6,7,20,19,21,22,24,23,25,26,27,28/E:(5,6)(8,9)(24,25)(26,27)/F:m/E:m/CRV:22.5,28.6/rA:56nCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s8;s8;s9;s10;s11s12;;s14;s15;s16;s17;s4s13;s7s18;s7;s5;s22;d7;d22;;;s6s21d26d27;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.866,4.5104,0;-5.8788,1.8409,0;-5.2389,2.6095,0;-5.5385,.9005,0;-4.2488,2.4359,0;-4.5484,.727,0;-3.8986,1.4938,0;-5.1962,8.0104,0;-4.3301,7.5104,0;-3.4641,7.0104,0;-2.5981,6.5104,0;-1.732,6.0104,0;-2.3856,2.3732,0;-.866,5.5104,0;0,4.0104,0;1.7328,-.0038,0;2.5995,.495,0;-1.7321,4.0104,0;1.7313,-1.0038,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-6.3118,1.5909,0;-6.2009,2.2233,0;-5.6727,2.8582,0;-5.0689,3.0797,0;-5.5385,.4005,0;-6.031,.8142,0;-4.2503,2.9359,0;-3.7569,2.5251,0;-4.1162,.4757,0;-4.7199,.2573,0;-3.5776,1.1104,0;-4.9462,8.4434,0;-5.4462,7.5774,0;-5.6292,8.2604,0;-4.0801,7.9434,0;-4.5801,7.0774,0;-3.2141,7.4434,0;-3.7141,6.5774,0;-2.3481,6.9434,0;-2.8481,6.0774,0;-1.482,6.4434,0;-1.982,5.5774,0;-2.3871,2.8732,0;-.433,5.7604,0;.433,4.2604,0;
Duplicates	ChEBI187866_t0;ChEBI187866_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187866_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187866_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187866_t0.sdf