CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34551_m1_p7 (11057)

Formula C₂₉H₃₆N₃O₇

MW 538.62

InChIKey ADAGRLDCCJAKFP-QOCCNKAZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.15

logP 3.9467

PSA 107.49

MR 153.023

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.90299

PM7_Total_Energy_ev -6662.29953

PM7_Electronic_Energy_ev -69892.00308

PM7_Dipole_Debye 18.02386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.649

PM7_LUMO_Energy_ev -3.643

PM7_COSMO_Area_square_ang 491.01

PM7_COSMO_Volue_cubic_ang 671.22

PM7_Electron_Affinity_ev 3.643

PM7_Ionization_Energy_ev 10.649

PM7_Energy_Gap_ev 7.006

PM7_Global_Hardness_ev 3.503

PM7_Global_Softness_ev 0.28546959748786754

PM7_Chemical_Potential_ev -7.146

PM7_Electronigativity_ev 7.146

PM7_Back_Donation_Energy_ev -0.87575

PM7_Electrophilicity_ev 7.288797602055381

OPENEYE_Name (~{S})-3-(3,4-dimethoxy-~{N}-(4-nitrobenzoyl)anilino)propyl-[2-(3,4-dimethoxyphenyl)ethyl]-methyl-ammonium

SMILES c1cc(ccc1C(=O)N(c2ccc(c(c2)OC)OC)CCC[NH+](C)CCc3ccc(c(c3)OC)OC)N(=O)=O

Canonical_SMILES COc1cc(ccc1OC)N(C(=O)c1ccc(cc1)N(=O)=O)CCC[N@H+](CCc1ccc(c(c1)OC)OC)C

InChI 1/C29H35N3O7/c1-30(18-15-21-7-13-25(36-2)27(19-21)38-4)16-6-17-31(24-12-14-26(37-3)28(20-24)39-5)29(33)22-8-10-23(11-9-22)32(34)35/h7-14,19-20H,6,15-18H2,1-5H3/p+1/fC29H36N3O7/h30H/q+1

InChI_3D 1S/C29H35N3O7/c1-30(18-15-21-7-13-25(36-2)27(19-21)38-4)16-6-17-31(24-12-14-26(37-3)28(20-24)39-5)29(33)22-8-10-23(11-9-22)32(34)35/h7-14,19-20H,6,15-18H2,1-5H3/p+1

AuxInfo 1/1/N:20,21,22,23,24,26,3,1,2,4,5,6,7,8,25,29,28,27,9,10,12,11,13,14,15,16,17,18,19,32,30,31,33,34,35,36,37,38,39/E:(8,9)(10,11)(34,35)/F:m/E:m/CRV:32.5/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;d3;d6;;;s1d2;s3d9;s4d5;s6d10;s7;s8;s9d15;s10d16;s11;;;;;;s12;;s25;s26;s26;s14s19s28;s13;s20s27s29;d19;d31;d31;s15s21;s16s22;s17s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;/rC:-.8675,.4975,0;.8675,.4975,0;.0007,-9.7513,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,-.75,0;-.0037,-10.7513,0;2.5974,-.2462,0;1.7358,-9.7539,0;2.6033,-2.2513,0;;.866,-9.25,0;0,2.0104,0;1.7321,-1.75,0;.8661,-11.2552,0;3.4686,-.7475,0;1.7403,-10.759,0;3.476,-1.7526,0;0,-1.75,0;1.866,-6.25,0;1.7256,-12.759,0;4.328,.7563,0;3.4723,-10.7615,0;4.3442,-3.2514,0;.866,-8.25,0;.866,-4.25,0;.866,-7.25,0;.866,-3.25,0;.866,-5.25,0;.866,-2.25,0;0,3.0104,0;.866,-6.25,0;-.866,-2.25,0;-.866,3.5104,0;.866,3.5104,0;.8617,-12.2551,0;4.3324,-.2437,0;2.6056,-11.2603,0;4.3428,-2.2514,0;-1.3001,.2469,0;1.3001,.2469,0;-.4319,-9.5006,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,-.5006,0;-.4374,-11,0;2.5959,.2538,0;2.1685,-9.5032,0;2.6026,-2.7513,0;1.866,-5.75,0;1.866,-6.75,0;2.366,-6.25,0;1.9775,-12.327,0;1.4737,-13.1909,0;2.1575,-13.0109,0;3.828,.7541,0;4.828,.7585,0;4.3258,1.2563,0;3.223,-10.3281,0;3.7217,-11.1949,0;3.9057,-10.5121,0;3.8442,-3.2521,0;4.8442,-3.2507,0;4.3449,-3.7514,0;.366,-8.25,0;1.366,-8.25,0;.366,-4.25,0;1.366,-4.25,0;.366,-7.25,0;1.366,-7.25,0;.366,-3.25,0;1.366,-3.25,0;1.366,-5.25,0;.366,-5.25,0;.366,-6.25,0;

Duplicates ChEBI34551_m1_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34551_m1_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34551_m1_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34551_m1_p7.sdf

Formula	C₂₉H₃₆N₃O₇
MW	538.62
InChIKey	ADAGRLDCCJAKFP-QOCCNKAZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.15
logP	3.9467
PSA	107.49
MR	153.023
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.90299
PM7_Total_Energy_ev	-6662.29953
PM7_Electronic_Energy_ev	-69892.00308
PM7_Dipole_Debye	18.02386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.649
PM7_LUMO_Energy_ev	-3.643
PM7_COSMO_Area_square_ang	491.01
PM7_COSMO_Volue_cubic_ang	671.22
PM7_Electron_Affinity_ev	3.643
PM7_Ionization_Energy_ev	10.649
PM7_Energy_Gap_ev	7.006
PM7_Global_Hardness_ev	3.503
PM7_Global_Softness_ev	0.28546959748786754
PM7_Chemical_Potential_ev	-7.146
PM7_Electronigativity_ev	7.146
PM7_Back_Donation_Energy_ev	-0.87575
PM7_Electrophilicity_ev	7.288797602055381
OPENEYE_Name	(~{S})-3-(3,4-dimethoxy-~{N}-(4-nitrobenzoyl)anilino)propyl-[2-(3,4-dimethoxyphenyl)ethyl]-methyl-ammonium
SMILES	c1cc(ccc1C(=O)N(c2ccc(c(c2)OC)OC)CCC[NH+](C)CCc3ccc(c(c3)OC)OC)N(=O)=O
Canonical_SMILES	COc1cc(ccc1OC)N(C(=O)c1ccc(cc1)N(=O)=O)CCC[N@H+](CCc1ccc(c(c1)OC)OC)C
InChI	1/C29H35N3O7/c1-30(18-15-21-7-13-25(36-2)27(19-21)38-4)16-6-17-31(24-12-14-26(37-3)28(20-24)39-5)29(33)22-8-10-23(11-9-22)32(34)35/h7-14,19-20H,6,15-18H2,1-5H3/p+1/fC29H36N3O7/h30H/q+1
InChI_3D	1S/C29H35N3O7/c1-30(18-15-21-7-13-25(36-2)27(19-21)38-4)16-6-17-31(24-12-14-26(37-3)28(20-24)39-5)29(33)22-8-10-23(11-9-22)32(34)35/h7-14,19-20H,6,15-18H2,1-5H3/p+1
AuxInfo	1/1/N:20,21,22,23,24,26,3,1,2,4,5,6,7,8,25,29,28,27,9,10,12,11,13,14,15,16,17,18,19,32,30,31,33,34,35,36,37,38,39/E:(8,9)(10,11)(34,35)/F:m/E:m/CRV:32.5/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;d3;d6;;;s1d2;s3d9;s4d5;s6d10;s7;s8;s9d15;s10d16;s11;;;;;;s12;;s25;s26;s26;s14s19s28;s13;s20s27s29;d19;d31;d31;s15s21;s16s22;s17s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;/rC:-.8675,.4975,0;.8675,.4975,0;.0007,-9.7513,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,-.75,0;-.0037,-10.7513,0;2.5974,-.2462,0;1.7358,-9.7539,0;2.6033,-2.2513,0;;.866,-9.25,0;0,2.0104,0;1.7321,-1.75,0;.8661,-11.2552,0;3.4686,-.7475,0;1.7403,-10.759,0;3.476,-1.7526,0;0,-1.75,0;1.866,-6.25,0;1.7256,-12.759,0;4.328,.7563,0;3.4723,-10.7615,0;4.3442,-3.2514,0;.866,-8.25,0;.866,-4.25,0;.866,-7.25,0;.866,-3.25,0;.866,-5.25,0;.866,-2.25,0;0,3.0104,0;.866,-6.25,0;-.866,-2.25,0;-.866,3.5104,0;.866,3.5104,0;.8617,-12.2551,0;4.3324,-.2437,0;2.6056,-11.2603,0;4.3428,-2.2514,0;-1.3001,.2469,0;1.3001,.2469,0;-.4319,-9.5006,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,-.5006,0;-.4374,-11,0;2.5959,.2538,0;2.1685,-9.5032,0;2.6026,-2.7513,0;1.866,-5.75,0;1.866,-6.75,0;2.366,-6.25,0;1.9775,-12.327,0;1.4737,-13.1909,0;2.1575,-13.0109,0;3.828,.7541,0;4.828,.7585,0;4.3258,1.2563,0;3.223,-10.3281,0;3.7217,-11.1949,0;3.9057,-10.5121,0;3.8442,-3.2521,0;4.8442,-3.2507,0;4.3449,-3.7514,0;.366,-8.25,0;1.366,-8.25,0;.366,-4.25,0;1.366,-4.25,0;.366,-7.25,0;1.366,-7.25,0;.366,-3.25,0;1.366,-3.25,0;1.366,-5.25,0;.366,-5.25,0;.366,-6.25,0;
Duplicates	ChEBI34551_m1_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34551_m1_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34551_m1_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34551_m1_p7.sdf