CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188633_t0 (102942)

Formula C₂₅H₃₉NO₅

MW 433.59

InChIKey XCQUFWVBZSAEJH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 71

Rotat_Bonds 19

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.57

logP 7.4931

PSA 93.03

MR 126.66

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.11046

PM7_Total_Energy_ev -5258.6723

PM7_Electronic_Energy_ev -48795.4128

PM7_Dipole_Debye 1.94265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.427

PM7_LUMO_Energy_ev -1.49

PM7_COSMO_Area_square_ang 464.87

PM7_COSMO_Volue_cubic_ang 595.06

PM7_Electron_Affinity_ev 1.49

PM7_Ionization_Energy_ev 10.427

PM7_Energy_Gap_ev 8.937

PM7_Global_Hardness_ev 4.4685

PM7_Global_Softness_ev 0.22378874342620567

PM7_Chemical_Potential_ev -5.9585

PM7_Electronigativity_ev 5.9585

PM7_Back_Donation_Energy_ev -1.117125

PM7_Electrophilicity_ev 3.97266669464026

OPENEYE_Name (3-nitrophenyl)methyl 3-oxooctadecanoate

SMILES c1cc(cc(c1)[N+](=O)[O-])COC(=O)CC(=O)CCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)CC(=O)OCc1cccc(c1)[N](=O)O

InChI 1/C25H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24(27)20-25(28)31-21-22-16-15-17-23(19-22)26(29)30/h15-17,19H,2-14,18,20-21H2,1H3

InChI_3D 1S/C25H40NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24(27)20-25(28)31-21-22-16-15-17-23(19-22)26(29)30/h15-17,19H,2-14,18,20-21H2,1H3,(H,29,30)

AuxInfo 1/0/N:9,13,15,17,19,21,23,25,24,22,20,18,16,14,1,2,3,12,4,11,10,5,6,7,8,26,28,29,27,30,31/E:(29,30)/CRV:26.5/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s5;s7s8;s7;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;s6;s26;d7;d8;d26;s8s10;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.3272,-2.5075,0;2.5966,-1.505,0;4.3055,-17.5075,0;1.7328,-.0038,0;3.4619,-2.0063,0;4.3258,-3.5075,0;4.3069,-16.5075,0;4.3243,-4.5075,0;4.3084,-15.5075,0;4.3229,-5.5075,0;4.3098,-14.5075,0;4.3214,-6.5075,0;4.3113,-13.5075,0;4.32,-7.5075,0;4.3127,-12.5075,0;4.3185,-8.5075,0;4.3142,-11.5075,0;4.3171,-9.5075,0;4.3156,-10.5075,0;0,3.0104,0;-.866,3.5104,0;5.194,-2.0088,0;1.7299,-2.0038,0;.866,3.5104,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8055,-17.5068,0;4.8055,-17.5082,0;4.3048,-18.0075,0;1.4822,-.4364,0;1.9834,.4289,0;3.7126,-1.5736,0;3.2113,-2.4389,0;3.8258,-3.5068,0;4.8258,-3.5082,0;4.8069,-16.5082,0;3.8069,-16.5068,0;3.8243,-4.5068,0;4.8243,-4.5082,0;4.8084,-15.5082,0;3.8084,-15.5068,0;3.8229,-5.5068,0;4.8229,-5.5082,0;4.8098,-14.5082,0;3.8098,-14.5068,0;3.8214,-6.5068,0;4.8214,-6.5082,0;4.8113,-13.5082,0;3.8113,-13.5068,0;3.82,-7.5068,0;4.82,-7.5082,0;4.8127,-12.5082,0;3.8127,-12.5068,0;3.8185,-8.5068,0;4.8185,-8.5082,0;4.8142,-11.5082,0;3.8142,-11.5068,0;3.8171,-9.5068,0;4.8171,-9.5082,0;4.8156,-10.5082,0;3.8156,-10.5068,0;

Duplicates ChEBI188633_t0;ChEBI188633_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188633_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188633_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188633_t0.sdf

Formula	C₂₅H₃₉NO₅
MW	433.59
InChIKey	XCQUFWVBZSAEJH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	71
Rotat_Bonds	19
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.57
logP	7.4931
PSA	93.03
MR	126.66
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.11046
PM7_Total_Energy_ev	-5258.6723
PM7_Electronic_Energy_ev	-48795.4128
PM7_Dipole_Debye	1.94265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.427
PM7_LUMO_Energy_ev	-1.49
PM7_COSMO_Area_square_ang	464.87
PM7_COSMO_Volue_cubic_ang	595.06
PM7_Electron_Affinity_ev	1.49
PM7_Ionization_Energy_ev	10.427
PM7_Energy_Gap_ev	8.937
PM7_Global_Hardness_ev	4.4685
PM7_Global_Softness_ev	0.22378874342620567
PM7_Chemical_Potential_ev	-5.9585
PM7_Electronigativity_ev	5.9585
PM7_Back_Donation_Energy_ev	-1.117125
PM7_Electrophilicity_ev	3.97266669464026
OPENEYE_Name	(3-nitrophenyl)methyl 3-oxooctadecanoate
SMILES	c1cc(cc(c1)[N+](=O)[O-])COC(=O)CC(=O)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)CC(=O)OCc1cccc(c1)[N](=O)O
InChI	1/C25H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24(27)20-25(28)31-21-22-16-15-17-23(19-22)26(29)30/h15-17,19H,2-14,18,20-21H2,1H3
InChI_3D	1S/C25H40NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24(27)20-25(28)31-21-22-16-15-17-23(19-22)26(29)30/h15-17,19H,2-14,18,20-21H2,1H3,(H,29,30)
AuxInfo	1/0/N:9,13,15,17,19,21,23,25,24,22,20,18,16,14,1,2,3,12,4,11,10,5,6,7,8,26,28,29,27,30,31/E:(29,30)/CRV:26.5/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s5;s7s8;s7;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;s6;s26;d7;d8;d26;s8s10;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.3272,-2.5075,0;2.5966,-1.505,0;4.3055,-17.5075,0;1.7328,-.0038,0;3.4619,-2.0063,0;4.3258,-3.5075,0;4.3069,-16.5075,0;4.3243,-4.5075,0;4.3084,-15.5075,0;4.3229,-5.5075,0;4.3098,-14.5075,0;4.3214,-6.5075,0;4.3113,-13.5075,0;4.32,-7.5075,0;4.3127,-12.5075,0;4.3185,-8.5075,0;4.3142,-11.5075,0;4.3171,-9.5075,0;4.3156,-10.5075,0;0,3.0104,0;-.866,3.5104,0;5.194,-2.0088,0;1.7299,-2.0038,0;.866,3.5104,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8055,-17.5068,0;4.8055,-17.5082,0;4.3048,-18.0075,0;1.4822,-.4364,0;1.9834,.4289,0;3.7126,-1.5736,0;3.2113,-2.4389,0;3.8258,-3.5068,0;4.8258,-3.5082,0;4.8069,-16.5082,0;3.8069,-16.5068,0;3.8243,-4.5068,0;4.8243,-4.5082,0;4.8084,-15.5082,0;3.8084,-15.5068,0;3.8229,-5.5068,0;4.8229,-5.5082,0;4.8098,-14.5082,0;3.8098,-14.5068,0;3.8214,-6.5068,0;4.8214,-6.5082,0;4.8113,-13.5082,0;3.8113,-13.5068,0;3.82,-7.5068,0;4.82,-7.5082,0;4.8127,-12.5082,0;3.8127,-12.5068,0;3.8185,-8.5068,0;4.8185,-8.5082,0;4.8142,-11.5082,0;3.8142,-11.5068,0;3.8171,-9.5068,0;4.8171,-9.5082,0;4.8156,-10.5082,0;3.8156,-10.5068,0;
Duplicates	ChEBI188633_t0;ChEBI188633_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188633_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188633_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188633_t0.sdf