CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16487_p0 (5680)

Formula C₂₄H₂₉NO₄

MW 395.5

InChIKey LPWHBGUXJFSETQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.25

logP 4.7334

PSA 78.62

MR 112.535

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.84402

PM7_Total_Energy_ev -4707.23767

PM7_Electronic_Energy_ev -36969.35735

PM7_Dipole_Debye 3.29358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.483

PM7_LUMO_Energy_ev -0.125

PM7_COSMO_Area_square_ang 451.86

PM7_COSMO_Volue_cubic_ang 500.43

PM7_Electron_Affinity_ev 0.125

PM7_Ionization_Energy_ev 9.483

PM7_Energy_Gap_ev 9.358

PM7_Global_Hardness_ev 4.679

PM7_Global_Softness_ev 0.21372088053002777

PM7_Chemical_Potential_ev -4.804

PM7_Electronigativity_ev 4.804

PM7_Back_Donation_Energy_ev -1.16975

PM7_Electrophilicity_ev 2.4661696943791407

OPENEYE_Name [4-(3-benzyloxy-3-oxo-propyl)phenyl] 4-(aminomethyl)cyclohexanecarboxylate

SMILES c1ccc(cc1)COC(=O)CCc2ccc(cc2)OC(=O)C3CCC(CC3)CN

Canonical_SMILES NC[C@@H]1CC[C@H](CC1)C(=O)Oc1ccc(cc1)CCC(=O)OCc1ccccc1

InChI 1/C24H29NO4/c25-16-19-6-11-21(12-7-19)24(27)29-22-13-8-18(9-14-22)10-15-23(26)28-17-20-4-2-1-3-5-20/h1-5,8-9,13-14,19,21H,6-7,10-12,15-17,25H2

InChI_3D 1S/C24H29NO4/c25-16-19-6-11-21(12-7-19)24(27)29-22-13-8-18(9-14-22)10-15-23(26)28-17-20-4-2-1-3-5-20/h1-5,8-9,13-14,19,21H,6-7,10-12,15-17,25H2/t19-,21-

AuxInfo 1/0/N:1,2,3,4,5,17,18,6,7,21,15,16,8,9,23,24,22,10,20,11,19,12,14,13,25,27,26,29,28/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;;;s15;s16;s13s15s16;s17s18;s10;s11;s14s21;s20;s24;d13;d14;s12s13;s14s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,8.0079,0;-.0015,8.0079,0;1.7335,9.0131,0;-.0015,9.0131,0;.866,7.5104,0;0,2.0104,0;.866,9.5208,0;1.732,11.0208,0;.866,4.5104,0;2.0777,13.7092,0;.7475,12.5952,0;1.4323,14.4798,0;.1022,13.3659,0;1.732,12.7708,0;.4413,14.3121,0;.866,6.5104,0;0,3.0104,0;.866,5.5104,0;.4464,16.0621,0;.4494,17.0621,0;2.5981,10.5208,0;1.7321,4.0104,0;.866,10.5208,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,7.7573,0;-.4341,7.7573,0;2.1673,9.2618,0;-.4352,9.2618,0;2.51,13.4579,0;2.3998,14.0916,0;.3145,12.3452,0;.919,12.1256,0;1.8661,14.7286,0;1.2636,14.9505,0;-.3316,13.6146,0;-.2188,12.9826,0;2.2243,12.683,0;-.0512,14.3984,0;.366,6.5104,0;1.366,6.5104,0;.5,3.0104,0;-.5,3.0104,0;1.366,5.5104,0;.366,5.5104,0;.9464,16.0606,0;-.0536,16.0636,0;.8831,17.3108,0;.0171,17.3134,0;

Duplicates ChEBI16487_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16487_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16487_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16487_p0.sdf

Formula	C₂₄H₂₉NO₄
MW	395.5
InChIKey	LPWHBGUXJFSETQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.25
logP	4.7334
PSA	78.62
MR	112.535
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.84402
PM7_Total_Energy_ev	-4707.23767
PM7_Electronic_Energy_ev	-36969.35735
PM7_Dipole_Debye	3.29358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.483
PM7_LUMO_Energy_ev	-0.125
PM7_COSMO_Area_square_ang	451.86
PM7_COSMO_Volue_cubic_ang	500.43
PM7_Electron_Affinity_ev	0.125
PM7_Ionization_Energy_ev	9.483
PM7_Energy_Gap_ev	9.358
PM7_Global_Hardness_ev	4.679
PM7_Global_Softness_ev	0.21372088053002777
PM7_Chemical_Potential_ev	-4.804
PM7_Electronigativity_ev	4.804
PM7_Back_Donation_Energy_ev	-1.16975
PM7_Electrophilicity_ev	2.4661696943791407
OPENEYE_Name	[4-(3-benzyloxy-3-oxo-propyl)phenyl] 4-(aminomethyl)cyclohexanecarboxylate
SMILES	c1ccc(cc1)COC(=O)CCc2ccc(cc2)OC(=O)C3CCC(CC3)CN
Canonical_SMILES	NC[C@@H]1CC[C@H](CC1)C(=O)Oc1ccc(cc1)CCC(=O)OCc1ccccc1
InChI	1/C24H29NO4/c25-16-19-6-11-21(12-7-19)24(27)29-22-13-8-18(9-14-22)10-15-23(26)28-17-20-4-2-1-3-5-20/h1-5,8-9,13-14,19,21H,6-7,10-12,15-17,25H2
InChI_3D	1S/C24H29NO4/c25-16-19-6-11-21(12-7-19)24(27)29-22-13-8-18(9-14-22)10-15-23(26)28-17-20-4-2-1-3-5-20/h1-5,8-9,13-14,19,21H,6-7,10-12,15-17,25H2/t19-,21-
AuxInfo	1/0/N:1,2,3,4,5,17,18,6,7,21,15,16,8,9,23,24,22,10,20,11,19,12,14,13,25,27,26,29,28/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;;;s15;s16;s13s15s16;s17s18;s10;s11;s14s21;s20;s24;d13;d14;s12s13;s14s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,8.0079,0;-.0015,8.0079,0;1.7335,9.0131,0;-.0015,9.0131,0;.866,7.5104,0;0,2.0104,0;.866,9.5208,0;1.732,11.0208,0;.866,4.5104,0;2.0777,13.7092,0;.7475,12.5952,0;1.4323,14.4798,0;.1022,13.3659,0;1.732,12.7708,0;.4413,14.3121,0;.866,6.5104,0;0,3.0104,0;.866,5.5104,0;.4464,16.0621,0;.4494,17.0621,0;2.5981,10.5208,0;1.7321,4.0104,0;.866,10.5208,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,7.7573,0;-.4341,7.7573,0;2.1673,9.2618,0;-.4352,9.2618,0;2.51,13.4579,0;2.3998,14.0916,0;.3145,12.3452,0;.919,12.1256,0;1.8661,14.7286,0;1.2636,14.9505,0;-.3316,13.6146,0;-.2188,12.9826,0;2.2243,12.683,0;-.0512,14.3984,0;.366,6.5104,0;1.366,6.5104,0;.5,3.0104,0;-.5,3.0104,0;1.366,5.5104,0;.366,5.5104,0;.9464,16.0606,0;-.0536,16.0636,0;.8831,17.3108,0;.0171,17.3134,0;
Duplicates	ChEBI16487_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16487_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16487_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16487_p0.sdf