CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34551_m1_p0 (11056)

Formula C₂₉H₃₅N₃O₇

MW 537.61

InChIKey ADAGRLDCCJAKFP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.15

logP 5.3638

PSA 106.29

MR 151.765

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.57848

PM7_Total_Energy_ev -6654.98199

PM7_Electronic_Energy_ev -69099.00037

PM7_Dipole_Debye 7.69347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.219

PM7_LUMO_Energy_ev -1.374

PM7_COSMO_Area_square_ang 483.17

PM7_COSMO_Volue_cubic_ang 672.21

PM7_Electron_Affinity_ev 1.374

PM7_Ionization_Energy_ev 8.219

PM7_Energy_Gap_ev 6.845

PM7_Global_Hardness_ev 3.4225

PM7_Global_Softness_ev 0.2921840759678597

PM7_Chemical_Potential_ev -4.7965

PM7_Electronigativity_ev 4.7965

PM7_Back_Donation_Energy_ev -0.855625

PM7_Electrophilicity_ev 3.3610536523009498

OPENEYE_Name ~{N}-(3,4-dimethoxyphenyl)-~{N}-[3-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]propyl]-4-nitro-benzamide

SMILES c1cc(ccc1C(=O)N(c2ccc(c(c2)OC)OC)CCCN(C)CCc3ccc(c(c3)OC)OC)N(=O)=O

Canonical_SMILES COc1cc(ccc1OC)N(C(=O)c1ccc(cc1)N(=O)=O)CCCN(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

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

AuxInfo 1/0/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)/CRV:32.5/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;-2.5988,-7.2512,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,-.75,0;-3.467,-7.7475,0;2.5974,-.2462,0;-1.7335,-8.7552,0;2.6033,-2.2513,0;;-1.7321,-7.75,0;0,2.0104,0;1.7321,-1.75,0;-3.4685,-8.7527,0;3.4686,-.7475,0;-2.6017,-9.2616,0;3.476,-1.7526,0;0,-1.75,0;1.7321,-6.75,0;-5.2005,-8.7451,0;4.328,.7563,0;-3.4699,-10.7604,0;4.3442,-3.2514,0;-.866,-7.25,0;.866,-4.25,0;0,-6.75,0;.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;-4.3367,-9.2489,0;4.3324,-.2437,0;-2.6032,-10.2616,0;4.3428,-2.2514,0;-1.3001,.2469,0;1.3001,.2469,0;-2.5981,-6.7512,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,-.5006,0;-3.8993,-7.4962,0;2.5959,.2538,0;-1.3001,-9.0045,0;2.6026,-2.7513,0;1.9821,-6.317,0;1.4821,-7.183,0;2.1651,-7,0;-4.9486,-8.3132,0;-5.4524,-9.177,0;-5.6324,-8.4932,0;3.828,.7541,0;4.828,.7585,0;4.3258,1.2563,0;-3.7193,-10.327,0;-3.2206,-11.1938,0;-3.9033,-11.0098,0;3.8442,-3.2521,0;4.8442,-3.2507,0;4.3449,-3.7514,0;-.616,-7.683,0;-1.116,-6.817,0;.366,-4.25,0;1.366,-4.25,0;-.25,-6.317,0;.25,-7.183,0;.366,-3.25,0;1.366,-3.25,0;1.366,-5.25,0;.366,-5.25,0;

Duplicates ChEBI34551_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34551_m1_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34551_m1_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34551_m1_p0.sdf

Formula	C₂₉H₃₅N₃O₇
MW	537.61
InChIKey	ADAGRLDCCJAKFP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.15
logP	5.3638
PSA	106.29
MR	151.765
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.57848
PM7_Total_Energy_ev	-6654.98199
PM7_Electronic_Energy_ev	-69099.00037
PM7_Dipole_Debye	7.69347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.219
PM7_LUMO_Energy_ev	-1.374
PM7_COSMO_Area_square_ang	483.17
PM7_COSMO_Volue_cubic_ang	672.21
PM7_Electron_Affinity_ev	1.374
PM7_Ionization_Energy_ev	8.219
PM7_Energy_Gap_ev	6.845
PM7_Global_Hardness_ev	3.4225
PM7_Global_Softness_ev	0.2921840759678597
PM7_Chemical_Potential_ev	-4.7965
PM7_Electronigativity_ev	4.7965
PM7_Back_Donation_Energy_ev	-0.855625
PM7_Electrophilicity_ev	3.3610536523009498
OPENEYE_Name	~{N}-(3,4-dimethoxyphenyl)-~{N}-[3-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]propyl]-4-nitro-benzamide
SMILES	c1cc(ccc1C(=O)N(c2ccc(c(c2)OC)OC)CCCN(C)CCc3ccc(c(c3)OC)OC)N(=O)=O
Canonical_SMILES	COc1cc(ccc1OC)N(C(=O)c1ccc(cc1)N(=O)=O)CCCN(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
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
AuxInfo	1/0/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)/CRV:32.5/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;-2.5988,-7.2512,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,-.75,0;-3.467,-7.7475,0;2.5974,-.2462,0;-1.7335,-8.7552,0;2.6033,-2.2513,0;;-1.7321,-7.75,0;0,2.0104,0;1.7321,-1.75,0;-3.4685,-8.7527,0;3.4686,-.7475,0;-2.6017,-9.2616,0;3.476,-1.7526,0;0,-1.75,0;1.7321,-6.75,0;-5.2005,-8.7451,0;4.328,.7563,0;-3.4699,-10.7604,0;4.3442,-3.2514,0;-.866,-7.25,0;.866,-4.25,0;0,-6.75,0;.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;-4.3367,-9.2489,0;4.3324,-.2437,0;-2.6032,-10.2616,0;4.3428,-2.2514,0;-1.3001,.2469,0;1.3001,.2469,0;-2.5981,-6.7512,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,-.5006,0;-3.8993,-7.4962,0;2.5959,.2538,0;-1.3001,-9.0045,0;2.6026,-2.7513,0;1.9821,-6.317,0;1.4821,-7.183,0;2.1651,-7,0;-4.9486,-8.3132,0;-5.4524,-9.177,0;-5.6324,-8.4932,0;3.828,.7541,0;4.828,.7585,0;4.3258,1.2563,0;-3.7193,-10.327,0;-3.2206,-11.1938,0;-3.9033,-11.0098,0;3.8442,-3.2521,0;4.8442,-3.2507,0;4.3449,-3.7514,0;-.616,-7.683,0;-1.116,-6.817,0;.366,-4.25,0;1.366,-4.25,0;-.25,-6.317,0;.25,-7.183,0;.366,-3.25,0;1.366,-3.25,0;1.366,-5.25,0;.366,-5.25,0;
Duplicates	ChEBI34551_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34551_m1_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34551_m1_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34551_m1_p0.sdf