CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188297_p7 (102647)

Formula C₂₇H₃₆N₃O₆

MW 498.6

InChIKey IGHVUFYLAJSILE-SVMNZDEPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 73

Rotat_Bonds 19

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 2.5895

PSA 133.73

MR 141.308

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.93529

PM7_Total_Energy_ev -6125.96763

PM7_Electronic_Energy_ev -62962.11141

PM7_Dipole_Debye 11.40073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.824

PM7_LUMO_Energy_ev -3.072

PM7_COSMO_Area_square_ang 455.76

PM7_COSMO_Volue_cubic_ang 642.79

PM7_Electron_Affinity_ev 3.072

PM7_Ionization_Energy_ev 10.824

PM7_Energy_Gap_ev 7.752

PM7_Global_Hardness_ev 3.876

PM7_Global_Softness_ev 0.2579979360165119

PM7_Chemical_Potential_ev -6.948

PM7_Electronigativity_ev 6.948

PM7_Back_Donation_Energy_ev -0.969

PM7_Electrophilicity_ev 6.227386996904025

OPENEYE_Name 4-[[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]amino]butyl-[3-[[(~{Z})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]amino]propyl]ammonium

SMILES c1cc(c(cc1C=CC(=O)NCCCC[NH2+]CCCNC(=O)C=Cc2ccc(c(c2)OC)O)OC)O

Canonical_SMILES COc1cc(/C=CC(=O)NCCC[NH2+]CCCCNC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O

InChI 1/C27H35N3O6/c1-35-24-18-20(6-10-22(24)31)8-12-26(33)29-16-4-3-14-28-15-5-17-30-27(34)13-9-21-7-11-23(32)25(19-21)36-2/h6-13,18-19,28,31-32H,3-5,14-17H2,1-2H3,(H,29,33)(H,30,34)/p+1/fC27H36N3O6/h28-30H/q+1

InChI_3D 1S/C27H35N3O6/c1-35-24-18-20(6-10-22(24)31)8-12-26(33)29-16-4-3-14-28-15-5-17-30-27(34)13-9-21-7-11-23(32)25(19-21)36-2/h6-13,18-19,28,31-32H,3-5,14-17H2,1-2H3,(H,29,33)(H,30,34)/p+1/b12-8+,13-9-

AuxInfo 1/1/N:19,20,22,21,23,1,2,13,14,3,4,15,16,25,27,24,26,5,6,7,8,9,10,11,12,17,18,30,28,29,33,34,31,32,35,36/F:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8;w13;w14;s15;s16;;;;s21;;s21;s22;s23;s23;s17s24;s18s26;s25s27;d17;d18;s9;s10;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s33;s34;s30;/rC:;12.9781,-9.5213,0;-.8675,.4975,0;13.8456,-10.0188,0;.8675,1.5027,0;12.1106,-11.024,0;.8675,.4975,0;12.1106,-10.0188,0;-.8675,1.5027,0;13.8456,-11.024,0;0,2.0104,0;12.9781,-11.5317,0;1.7328,-.0038,0;11.2453,-9.5176,0;1.7313,-1.0038,0;11.2467,-8.5176,0;2.5966,-1.505,0;10.3814,-8.0163,0;.866,3.5104,0;13.8441,-13.0317,0;4.3258,-3.5075,0;5.1911,-4.0088,0;8.6523,-6.0138,0;3.4605,-3.0063,0;6.0564,-4.51,0;9.5176,-6.5151,0;7.787,-5.5125,0;2.5952,-2.505,0;10.3829,-7.0163,0;6.9217,-5.0113,0;3.4634,-1.0063,0;9.5147,-8.515,0;-1.735,2.0001,0;14.7131,-11.5215,0;0,3.0104,0;12.9781,-12.5317,0;0,-.5,0;12.9781,-9.0213,0;-1.3001,.2469,0;14.2782,-9.7682,0;1.3012,1.7514,0;11.6768,-11.2727,0;2.1662,.2456,0;10.8119,-9.7669,0;1.298,-1.2531,0;11.6801,-8.2682,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;14.0941,-12.5987,0;13.5941,-13.4647,0;14.2771,-13.2817,0;4.5764,-3.0749,0;4.0752,-3.9402,0;4.9405,-4.4414,0;5.4417,-3.5761,0;8.9029,-5.5811,0;8.4017,-6.4464,0;3.7111,-2.5736,0;3.2099,-3.4389,0;5.8058,-4.9427,0;6.307,-4.0774,0;9.267,-6.9477,0;9.7682,-6.0824,0;8.0376,-5.0799,0;7.5364,-5.9452,0;2.1618,-2.7544,0;10.8163,-6.7669,0;6.6711,-5.4439,0;-2.1673,1.7489,0;15.1454,-11.2702,0;7.1723,-4.5786,0;

Duplicates ChEBI188297_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188297_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188297_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188297_p7.sdf

Formula	C₂₇H₃₆N₃O₆
MW	498.6
InChIKey	IGHVUFYLAJSILE-SVMNZDEPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	73
Rotat_Bonds	19
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	2.5895
PSA	133.73
MR	141.308
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.93529
PM7_Total_Energy_ev	-6125.96763
PM7_Electronic_Energy_ev	-62962.11141
PM7_Dipole_Debye	11.40073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.824
PM7_LUMO_Energy_ev	-3.072
PM7_COSMO_Area_square_ang	455.76
PM7_COSMO_Volue_cubic_ang	642.79
PM7_Electron_Affinity_ev	3.072
PM7_Ionization_Energy_ev	10.824
PM7_Energy_Gap_ev	7.752
PM7_Global_Hardness_ev	3.876
PM7_Global_Softness_ev	0.2579979360165119
PM7_Chemical_Potential_ev	-6.948
PM7_Electronigativity_ev	6.948
PM7_Back_Donation_Energy_ev	-0.969
PM7_Electrophilicity_ev	6.227386996904025
OPENEYE_Name	4-[[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]amino]butyl-[3-[[(~{Z})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]amino]propyl]ammonium
SMILES	c1cc(c(cc1C=CC(=O)NCCCC[NH2+]CCCNC(=O)C=Cc2ccc(c(c2)OC)O)OC)O
Canonical_SMILES	COc1cc(/C=CC(=O)NCCC[NH2+]CCCCNC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O
InChI	1/C27H35N3O6/c1-35-24-18-20(6-10-22(24)31)8-12-26(33)29-16-4-3-14-28-15-5-17-30-27(34)13-9-21-7-11-23(32)25(19-21)36-2/h6-13,18-19,28,31-32H,3-5,14-17H2,1-2H3,(H,29,33)(H,30,34)/p+1/fC27H36N3O6/h28-30H/q+1
InChI_3D	1S/C27H35N3O6/c1-35-24-18-20(6-10-22(24)31)8-12-26(33)29-16-4-3-14-28-15-5-17-30-27(34)13-9-21-7-11-23(32)25(19-21)36-2/h6-13,18-19,28,31-32H,3-5,14-17H2,1-2H3,(H,29,33)(H,30,34)/p+1/b12-8+,13-9-
AuxInfo	1/1/N:19,20,22,21,23,1,2,13,14,3,4,15,16,25,27,24,26,5,6,7,8,9,10,11,12,17,18,30,28,29,33,34,31,32,35,36/F:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8;w13;w14;s15;s16;;;;s21;;s21;s22;s23;s23;s17s24;s18s26;s25s27;d17;d18;s9;s10;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s33;s34;s30;/rC:;12.9781,-9.5213,0;-.8675,.4975,0;13.8456,-10.0188,0;.8675,1.5027,0;12.1106,-11.024,0;.8675,.4975,0;12.1106,-10.0188,0;-.8675,1.5027,0;13.8456,-11.024,0;0,2.0104,0;12.9781,-11.5317,0;1.7328,-.0038,0;11.2453,-9.5176,0;1.7313,-1.0038,0;11.2467,-8.5176,0;2.5966,-1.505,0;10.3814,-8.0163,0;.866,3.5104,0;13.8441,-13.0317,0;4.3258,-3.5075,0;5.1911,-4.0088,0;8.6523,-6.0138,0;3.4605,-3.0063,0;6.0564,-4.51,0;9.5176,-6.5151,0;7.787,-5.5125,0;2.5952,-2.505,0;10.3829,-7.0163,0;6.9217,-5.0113,0;3.4634,-1.0063,0;9.5147,-8.515,0;-1.735,2.0001,0;14.7131,-11.5215,0;0,3.0104,0;12.9781,-12.5317,0;0,-.5,0;12.9781,-9.0213,0;-1.3001,.2469,0;14.2782,-9.7682,0;1.3012,1.7514,0;11.6768,-11.2727,0;2.1662,.2456,0;10.8119,-9.7669,0;1.298,-1.2531,0;11.6801,-8.2682,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;14.0941,-12.5987,0;13.5941,-13.4647,0;14.2771,-13.2817,0;4.5764,-3.0749,0;4.0752,-3.9402,0;4.9405,-4.4414,0;5.4417,-3.5761,0;8.9029,-5.5811,0;8.4017,-6.4464,0;3.7111,-2.5736,0;3.2099,-3.4389,0;5.8058,-4.9427,0;6.307,-4.0774,0;9.267,-6.9477,0;9.7682,-6.0824,0;8.0376,-5.0799,0;7.5364,-5.9452,0;2.1618,-2.7544,0;10.8163,-6.7669,0;6.6711,-5.4439,0;-2.1673,1.7489,0;15.1454,-11.2702,0;7.1723,-4.5786,0;
Duplicates	ChEBI188297_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188297_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188297_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188297_p7.sdf