CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI45293_p0 (13508)

Formula C₃₀H₃₅N₃O₃

MW 485.62

InChIKey LDQKDRLEMKIYMC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 3.9821

PSA 53.09

MR 154.323

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.67613

PM7_Total_Energy_ev -5601.22165

PM7_Electronic_Energy_ev -55088.40259

PM7_Dipole_Debye 3.80489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.166

PM7_LUMO_Energy_ev -1.492

PM7_COSMO_Area_square_ang 486.27

PM7_COSMO_Volue_cubic_ang 598.99

PM7_Electron_Affinity_ev 1.492

PM7_Ionization_Energy_ev 8.166

PM7_Energy_Gap_ev 6.674

PM7_Global_Hardness_ev 3.337

PM7_Global_Softness_ev 0.2996703626011388

PM7_Chemical_Potential_ev -4.829

PM7_Electronigativity_ev 4.829

PM7_Back_Donation_Energy_ev -0.83425

PM7_Electrophilicity_ev 3.4940427030266705

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

SMILES c1ccc2c(c1)cc3ccccc3c2C(=O)N4CCC(CC4)N5CCCC(C5)C(=O)N6CCOCC6

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

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

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/t24-/m1/s1

AuxInfo 1/0/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)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.1493,8.8079,0;3.7456,10.6094,0;-.8019,7.8642,0;4.0934,9.6632,0;-.5067,9.5749,0;2.7525,10.7783,0;.188,7.6875,0;3.4483,8.886,0;1.1219,10.1755,0;.4809,9.408,0;2.1106,10.0082,0;.8271,8.4638,0;2.4586,9.062,0;1.8142,8.2873,0;2.4143,6.6434,0;2.5912,.7997,0;-.8675,.4975,0;;-.3457,4.6988,0;.9845,3.5848,0;-.8675,1.5027,0;.2997,5.4694,0;1.6299,4.3555,0;2.8876,-.9053,0;4.2178,.2086,0;.8675,1.5027,0;3.533,-1.676,0;4.8631,-.562,0;.8675,.4975,0;0,3.7604,0;1.2908,5.3017,0;3.2333,.0331,0;0,2.0104,0;3.3993,6.4707,0;2.9341,1.7391,0;4.524,-1.5083,0;-1.6419,8.8936,0;4.0652,10.9939,0;-1.123,7.4809,0;4.5862,9.5785,0;-.6796,10.044,0;2.5793,11.2473,0;.3607,7.2183,0;3.6202,8.4165,0;.9488,10.6446,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-.778,4.4475,0;-.6678,5.0812,0;1.4175,3.3348,0;.813,3.1152,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.134,5.7182,0;.4684,5.9401,0;2.0636,4.6042,0;1.9509,3.9722,0;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;-.4922,3.6726,0;

Duplicates ChEBI45293_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045250-0000045499/ChEBI45293_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045250-0000045499/ChEBI45293_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045250-0000045499/ChEBI45293_p0.sdf

Formula	C₃₀H₃₅N₃O₃
MW	485.62
InChIKey	LDQKDRLEMKIYMC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	3.9821
PSA	53.09
MR	154.323
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.67613
PM7_Total_Energy_ev	-5601.22165
PM7_Electronic_Energy_ev	-55088.40259
PM7_Dipole_Debye	3.80489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.166
PM7_LUMO_Energy_ev	-1.492
PM7_COSMO_Area_square_ang	486.27
PM7_COSMO_Volue_cubic_ang	598.99
PM7_Electron_Affinity_ev	1.492
PM7_Ionization_Energy_ev	8.166
PM7_Energy_Gap_ev	6.674
PM7_Global_Hardness_ev	3.337
PM7_Global_Softness_ev	0.2996703626011388
PM7_Chemical_Potential_ev	-4.829
PM7_Electronigativity_ev	4.829
PM7_Back_Donation_Energy_ev	-0.83425
PM7_Electrophilicity_ev	3.4940427030266705
OPENEYE_Name	9-anthryl-[4-[(1~{S},3~{R})-3-(morpholine-4-carbonyl)-1-piperidyl]-1-piperidyl]methanone
SMILES	c1ccc2c(c1)cc3ccccc3c2C(=O)N4CCC(CC4)N5CCCC(C5)C(=O)N6CCOCC6
Canonical_SMILES	O=C(N1CCOCC1)[C@@H]1CCCN(C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2c1cccc2
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
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/t24-/m1/s1
AuxInfo	1/0/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)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.1493,8.8079,0;3.7456,10.6094,0;-.8019,7.8642,0;4.0934,9.6632,0;-.5067,9.5749,0;2.7525,10.7783,0;.188,7.6875,0;3.4483,8.886,0;1.1219,10.1755,0;.4809,9.408,0;2.1106,10.0082,0;.8271,8.4638,0;2.4586,9.062,0;1.8142,8.2873,0;2.4143,6.6434,0;2.5912,.7997,0;-.8675,.4975,0;;-.3457,4.6988,0;.9845,3.5848,0;-.8675,1.5027,0;.2997,5.4694,0;1.6299,4.3555,0;2.8876,-.9053,0;4.2178,.2086,0;.8675,1.5027,0;3.533,-1.676,0;4.8631,-.562,0;.8675,.4975,0;0,3.7604,0;1.2908,5.3017,0;3.2333,.0331,0;0,2.0104,0;3.3993,6.4707,0;2.9341,1.7391,0;4.524,-1.5083,0;-1.6419,8.8936,0;4.0652,10.9939,0;-1.123,7.4809,0;4.5862,9.5785,0;-.6796,10.044,0;2.5793,11.2473,0;.3607,7.2183,0;3.6202,8.4165,0;.9488,10.6446,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-.778,4.4475,0;-.6678,5.0812,0;1.4175,3.3348,0;.813,3.1152,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.134,5.7182,0;.4684,5.9401,0;2.0636,4.6042,0;1.9509,3.9722,0;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;-.4922,3.6726,0;
Duplicates	ChEBI45293_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045250-0000045499/ChEBI45293_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045250-0000045499/ChEBI45293_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045250-0000045499/ChEBI45293_p0.sdf