CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI45293_p7 (13509)

Formula C₃₀H₃₆N₃O₃

MW 486.63

InChIKey LDQKDRLEMKIYMC-CLDRZNKLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 4.1963

PSA 54.29

MR 155.285

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.37699

PM7_Total_Energy_ev -5608.71633

PM7_Electronic_Energy_ev -55852.59225

PM7_Dipole_Debye 11.7702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.209

PM7_LUMO_Energy_ev -3.58

PM7_COSMO_Area_square_ang 485.63

PM7_COSMO_Volue_cubic_ang 604.99

PM7_Electron_Affinity_ev 3.58

PM7_Ionization_Energy_ev 10.209

PM7_Energy_Gap_ev 6.629

PM7_Global_Hardness_ev 3.3145

PM7_Global_Softness_ev 0.3017046311660884

PM7_Chemical_Potential_ev -6.8945

PM7_Electronigativity_ev 6.8945

PM7_Back_Donation_Energy_ev -0.828625

PM7_Electrophilicity_ev 7.1706336174385275

OPENEYE_Name 9-anthryl-[4-[(1~{S},3~{R})-3-(morpholine-4-carbonyl)piperidin-1-ium-1-yl]-1-piperidyl]methanone

SMILES c1ccc2c(c1)cc3ccccc3c2C(=O)N4CCC(CC4)[NH+]5CCCC(C5)C(=O)N6CCOCC6

Canonical_SMILES O=C([C@@H]1CCC[N@@H+](C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2c1cccc2)N1CCOCC1

InChI 1/C30H35N3O3/c34-29(32-16-18-36-19-17-32)24-8-5-13-33(21-24)25-11-14-31(15-12-25)30(35)28-26-9-3-1-6-22(26)20-23-7-2-4-10-27(23)28/h1-4,6-7,9-10,20,24-25H,5,8,11-19,21H2/p+1/fC30H36N3O3/h33H/q+1

InChI_3D 1S/C30H35N3O3/c34-29(32-16-18-36-19-17-32)24-8-5-13-33(21-24)25-11-14-31(15-12-25)30(35)28-26-9-3-1-6-22(26)20-23-7-2-4-10-27(23)28/h1-4,6-7,9-10,20,24-25H,5,8,11-19,21H2/p+1/t24-/m1/s1

AuxInfo 1/1/N:1,2,3,4,17,5,6,18,7,8,19,20,21,22,23,24,25,27,28,9,26,10,11,29,30,12,13,14,16,15,31,32,33,35,34,36/E:(1,2)(3,4)(6,7)(9,10)(11,12)(14,15)(16,17)(18,19)(22,23)(26,27)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d5s9;s6d9;d7s10;s8s11;s12d13;s14;;;s17;;;s17;s19;s20;;;;s24;s25;s16s18s26;s19s20;s15s22s23;s16s24s25;s21s26s30;d15;d16;s27s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s33;/rC:-5.2585,6.4685,0;-2.6757,10.9999,0;-4.3848,5.9706,0;-1.8001,10.5005,0;-5.2613,7.4691,0;-3.5441,10.4893,0;-3.5139,6.4732,0;-1.7927,9.4904,0;-4.4027,8.9778,0;-4.3984,7.9777,0;-3.5388,9.4868,0;-3.5254,7.4787,0;-2.6631,8.9874,0;-2.6567,7.9797,0;-1.1385,7.1091,0;2.5912,.7997,0;-.8675,.4975,0;;-1.9965,3.8437,0;-.2615,3.8488,0;-.8675,1.5027,0;-1.9994,4.8489,0;-.2644,4.854,0;2.8876,-.9053,0;4.2178,.2086,0;.8675,1.5027,0;3.533,-1.676,0;4.8631,-.562,0;.8675,.4975,0;-1.1275,3.3488,0;-1.1334,5.3592,0;3.2333,.0331,0;0,2.0104,0;-.274,7.6117,0;2.9341,1.7391,0;4.524,-1.5083,0;-5.6905,6.2167,0;-2.679,11.4999,0;-4.3835,5.4706,0;-1.3686,10.7532,0;-5.6958,7.7165,0;-3.9787,10.7364,0;-3.0795,6.2257,0;-1.3587,9.2421,0;-4.8374,9.2249,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-2.1652,3.373,0;-2.4892,3.9286,0;.2308,3.9366,0;-.09,3.3791,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-2.4914,4.7597,0;-2.1737,5.3176,0;-.0929,5.3237,0;.2281,4.7677,0;2.4553,-.6541,0;2.5655,-1.2877,0;4.6508,.4586,0;4.0463,.6783,0;1.0404,1.9719,0;1.3597,1.4149,0;3.0992,-1.9247,0;3.7017,-2.1467,0;5.2969,-.8108,0;5.1842,-.1787,0;1.0376,.0273,0;-1.4474,2.9645,0;.3221,2.3928,0;

Duplicates ChEBI45293_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045250-0000045499/ChEBI45293_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045250-0000045499/ChEBI45293_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045250-0000045499/ChEBI45293_p7.sdf

Formula	C₃₀H₃₆N₃O₃
MW	486.63
InChIKey	LDQKDRLEMKIYMC-CLDRZNKLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	4.1963
PSA	54.29
MR	155.285
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.37699
PM7_Total_Energy_ev	-5608.71633
PM7_Electronic_Energy_ev	-55852.59225
PM7_Dipole_Debye	11.7702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.209
PM7_LUMO_Energy_ev	-3.58
PM7_COSMO_Area_square_ang	485.63
PM7_COSMO_Volue_cubic_ang	604.99
PM7_Electron_Affinity_ev	3.58
PM7_Ionization_Energy_ev	10.209
PM7_Energy_Gap_ev	6.629
PM7_Global_Hardness_ev	3.3145
PM7_Global_Softness_ev	0.3017046311660884
PM7_Chemical_Potential_ev	-6.8945
PM7_Electronigativity_ev	6.8945
PM7_Back_Donation_Energy_ev	-0.828625
PM7_Electrophilicity_ev	7.1706336174385275
OPENEYE_Name	9-anthryl-[4-[(1~{S},3~{R})-3-(morpholine-4-carbonyl)piperidin-1-ium-1-yl]-1-piperidyl]methanone
SMILES	c1ccc2c(c1)cc3ccccc3c2C(=O)N4CCC(CC4)[NH+]5CCCC(C5)C(=O)N6CCOCC6
Canonical_SMILES	O=C([C@@H]1CCC[N@@H+](C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2c1cccc2)N1CCOCC1
InChI	1/C30H35N3O3/c34-29(32-16-18-36-19-17-32)24-8-5-13-33(21-24)25-11-14-31(15-12-25)30(35)28-26-9-3-1-6-22(26)20-23-7-2-4-10-27(23)28/h1-4,6-7,9-10,20,24-25H,5,8,11-19,21H2/p+1/fC30H36N3O3/h33H/q+1
InChI_3D	1S/C30H35N3O3/c34-29(32-16-18-36-19-17-32)24-8-5-13-33(21-24)25-11-14-31(15-12-25)30(35)28-26-9-3-1-6-22(26)20-23-7-2-4-10-27(23)28/h1-4,6-7,9-10,20,24-25H,5,8,11-19,21H2/p+1/t24-/m1/s1
AuxInfo	1/1/N:1,2,3,4,17,5,6,18,7,8,19,20,21,22,23,24,25,27,28,9,26,10,11,29,30,12,13,14,16,15,31,32,33,35,34,36/E:(1,2)(3,4)(6,7)(9,10)(11,12)(14,15)(16,17)(18,19)(22,23)(26,27)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d5s9;s6d9;d7s10;s8s11;s12d13;s14;;;s17;;;s17;s19;s20;;;;s24;s25;s16s18s26;s19s20;s15s22s23;s16s24s25;s21s26s30;d15;d16;s27s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s33;/rC:-5.2585,6.4685,0;-2.6757,10.9999,0;-4.3848,5.9706,0;-1.8001,10.5005,0;-5.2613,7.4691,0;-3.5441,10.4893,0;-3.5139,6.4732,0;-1.7927,9.4904,0;-4.4027,8.9778,0;-4.3984,7.9777,0;-3.5388,9.4868,0;-3.5254,7.4787,0;-2.6631,8.9874,0;-2.6567,7.9797,0;-1.1385,7.1091,0;2.5912,.7997,0;-.8675,.4975,0;;-1.9965,3.8437,0;-.2615,3.8488,0;-.8675,1.5027,0;-1.9994,4.8489,0;-.2644,4.854,0;2.8876,-.9053,0;4.2178,.2086,0;.8675,1.5027,0;3.533,-1.676,0;4.8631,-.562,0;.8675,.4975,0;-1.1275,3.3488,0;-1.1334,5.3592,0;3.2333,.0331,0;0,2.0104,0;-.274,7.6117,0;2.9341,1.7391,0;4.524,-1.5083,0;-5.6905,6.2167,0;-2.679,11.4999,0;-4.3835,5.4706,0;-1.3686,10.7532,0;-5.6958,7.7165,0;-3.9787,10.7364,0;-3.0795,6.2257,0;-1.3587,9.2421,0;-4.8374,9.2249,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-2.1652,3.373,0;-2.4892,3.9286,0;.2308,3.9366,0;-.09,3.3791,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-2.4914,4.7597,0;-2.1737,5.3176,0;-.0929,5.3237,0;.2281,4.7677,0;2.4553,-.6541,0;2.5655,-1.2877,0;4.6508,.4586,0;4.0463,.6783,0;1.0404,1.9719,0;1.3597,1.4149,0;3.0992,-1.9247,0;3.7017,-2.1467,0;5.2969,-.8108,0;5.1842,-.1787,0;1.0376,.0273,0;-1.4474,2.9645,0;.3221,2.3928,0;
Duplicates	ChEBI45293_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045250-0000045499/ChEBI45293_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045250-0000045499/ChEBI45293_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045250-0000045499/ChEBI45293_p7.sdf