CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103312 (3420)

Formula C₃₀H₃₂N₄O₅

MW 528.61

InChIKey BYSPJTKARHNTCE-WBGHFXQHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.66

logP 5.3301

PSA 116.84

MR 152.481

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.09701

PM7_Total_Energy_ev -6338.63798

PM7_Electronic_Energy_ev -60960.99688

PM7_Dipole_Debye 4.41983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.702

PM7_LUMO_Energy_ev -0.711

PM7_COSMO_Area_square_ang 532.78

PM7_COSMO_Volue_cubic_ang 633.02

PM7_Electron_Affinity_ev 0.711

PM7_Ionization_Energy_ev 8.702

PM7_Energy_Gap_ev 7.991

PM7_Global_Hardness_ev 3.9955

PM7_Global_Softness_ev 0.25028156676260793

PM7_Chemical_Potential_ev -4.7065

PM7_Electronigativity_ev 4.7065

PM7_Back_Donation_Energy_ev -0.998875

PM7_Electrophilicity_ev 2.7720112939557002

OPENEYE_Name [(2~{R})-3-(4-benzoyl-1-piperidyl)-2-(m-tolylcarbamoylamino)-3-oxo-propyl] ~{N}-phenylcarbamate

SMILES c1ccc(cc1)C(=O)C2CCN(CC2)C(=O)C(COC(=O)Nc3ccccc3)NC(=O)Nc4cccc(c4)C

Canonical_SMILES O=C(Nc1ccccc1)OC[C@H](C(=O)N1CC[C@H](CC1)C(=O)c1ccccc1)NC(=O)Nc1cccc(c1)C

InChI 1/C30H32N4O5/c1-21-9-8-14-25(19-21)31-29(37)33-26(20-39-30(38)32-24-12-6-3-7-13-24)28(36)34-17-15-23(16-18-34)27(35)22-10-4-2-5-11-22/h2-14,19,23,26H,15-18,20H2,1H3,(H,32,38)(H2,31,33,37)/f/h31-33H

InChI_3D 1S/C30H32N4O5/c1-21-9-8-14-25(19-21)31-29(37)33-26(20-39-30(38)32-24-12-6-3-7-13-24)28(36)34-17-15-23(16-18-34)27(35)22-10-4-2-5-11-22/h2-14,19,23,26H,15-18,20H2,1H3,(H,32,38)(H2,31,33,37)/t26-/m1/s1

AuxInfo 1/1/N:28,1,2,3,4,5,6,7,10,8,9,11,12,13,23,24,25,26,14,29,16,15,27,17,18,30,19,20,21,22,32,33,34,31,35,36,37,38,39/E:(4,5)(6,7)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;d7;s5;d6;s7;;d8s9;s10d14;d11s12;d13s14;s15;;;;;;s23;s24;s19s23s24;s16;;s20s29;s20s25s26;s18s21;s17s22;s21s30;d19;d20;d21;d22;s22s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s30;s32;s33;s34;/rC:.0912,-4.1695,0;-4.6444,6.1085,0;-.5531,-3.4047,0;1.0767,-3.9997,0;-4.1469,6.976,0;-4.1469,5.241,0;5.8576,4.6302,0;-.2083,-2.4604,0;1.4214,-3.0554,0;5.8547,3.6302,0;-3.1417,6.976,0;-3.1417,5.241,0;4.9871,5.1328,0;4.1196,3.6303,0;.7807,-2.281,0;4.9901,3.1277,0;-2.634,6.1085,0;4.1136,4.6354,0;1.1236,-1.3417,0;0,3.0104,0;1.7321,5.0104,0;-1.134,5.2425,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.9915,2.1277,0;.366,4.3764,0;.866,3.5104,0;0,2.0104,0;2.5981,5.5104,0;-1.634,6.1085,0;1.7321,4.0104,0;2.1086,-1.169,0;-.866,3.5104,0;.866,5.5104,0;-1.634,4.3764,0;-.134,5.2425,0;-.0802,-4.6392,0;-5.1444,6.1085,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-4.3975,7.4086,0;-4.3975,4.8083,0;6.291,4.8796,0;-.5305,-2.0781,0;1.9142,-2.9705,0;6.2877,3.3802,0;-2.893,7.4097,0;-2.893,4.8072,0;4.9885,5.6328,0;3.6873,3.379,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;5.4915,2.1284,0;4.4915,2.1269,0;4.9923,1.6277,0;-.067,4.1264,0;.799,4.6264,0;1.116,3.0774,0;2.5981,6.0104,0;-1.384,6.5415,0;2.1651,3.7604,0;

Duplicates CHEMBL103312

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103312.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103312.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103312.sdf

Formula	C₃₀H₃₂N₄O₅
MW	528.61
InChIKey	BYSPJTKARHNTCE-WBGHFXQHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.66
logP	5.3301
PSA	116.84
MR	152.481
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.09701
PM7_Total_Energy_ev	-6338.63798
PM7_Electronic_Energy_ev	-60960.99688
PM7_Dipole_Debye	4.41983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.702
PM7_LUMO_Energy_ev	-0.711
PM7_COSMO_Area_square_ang	532.78
PM7_COSMO_Volue_cubic_ang	633.02
PM7_Electron_Affinity_ev	0.711
PM7_Ionization_Energy_ev	8.702
PM7_Energy_Gap_ev	7.991
PM7_Global_Hardness_ev	3.9955
PM7_Global_Softness_ev	0.25028156676260793
PM7_Chemical_Potential_ev	-4.7065
PM7_Electronigativity_ev	4.7065
PM7_Back_Donation_Energy_ev	-0.998875
PM7_Electrophilicity_ev	2.7720112939557002
OPENEYE_Name	[(2~{R})-3-(4-benzoyl-1-piperidyl)-2-(m-tolylcarbamoylamino)-3-oxo-propyl] ~{N}-phenylcarbamate
SMILES	c1ccc(cc1)C(=O)C2CCN(CC2)C(=O)C(COC(=O)Nc3ccccc3)NC(=O)Nc4cccc(c4)C
Canonical_SMILES	O=C(Nc1ccccc1)OC[C@H](C(=O)N1CC[C@H](CC1)C(=O)c1ccccc1)NC(=O)Nc1cccc(c1)C
InChI	1/C30H32N4O5/c1-21-9-8-14-25(19-21)31-29(37)33-26(20-39-30(38)32-24-12-6-3-7-13-24)28(36)34-17-15-23(16-18-34)27(35)22-10-4-2-5-11-22/h2-14,19,23,26H,15-18,20H2,1H3,(H,32,38)(H2,31,33,37)/f/h31-33H
InChI_3D	1S/C30H32N4O5/c1-21-9-8-14-25(19-21)31-29(37)33-26(20-39-30(38)32-24-12-6-3-7-13-24)28(36)34-17-15-23(16-18-34)27(35)22-10-4-2-5-11-22/h2-14,19,23,26H,15-18,20H2,1H3,(H,32,38)(H2,31,33,37)/t26-/m1/s1
AuxInfo	1/1/N:28,1,2,3,4,5,6,7,10,8,9,11,12,13,23,24,25,26,14,29,16,15,27,17,18,30,19,20,21,22,32,33,34,31,35,36,37,38,39/E:(4,5)(6,7)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;d7;s5;d6;s7;;d8s9;s10d14;d11s12;d13s14;s15;;;;;;s23;s24;s19s23s24;s16;;s20s29;s20s25s26;s18s21;s17s22;s21s30;d19;d20;d21;d22;s22s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s30;s32;s33;s34;/rC:.0912,-4.1695,0;-4.6444,6.1085,0;-.5531,-3.4047,0;1.0767,-3.9997,0;-4.1469,6.976,0;-4.1469,5.241,0;5.8576,4.6302,0;-.2083,-2.4604,0;1.4214,-3.0554,0;5.8547,3.6302,0;-3.1417,6.976,0;-3.1417,5.241,0;4.9871,5.1328,0;4.1196,3.6303,0;.7807,-2.281,0;4.9901,3.1277,0;-2.634,6.1085,0;4.1136,4.6354,0;1.1236,-1.3417,0;0,3.0104,0;1.7321,5.0104,0;-1.134,5.2425,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.9915,2.1277,0;.366,4.3764,0;.866,3.5104,0;0,2.0104,0;2.5981,5.5104,0;-1.634,6.1085,0;1.7321,4.0104,0;2.1086,-1.169,0;-.866,3.5104,0;.866,5.5104,0;-1.634,4.3764,0;-.134,5.2425,0;-.0802,-4.6392,0;-5.1444,6.1085,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-4.3975,7.4086,0;-4.3975,4.8083,0;6.291,4.8796,0;-.5305,-2.0781,0;1.9142,-2.9705,0;6.2877,3.3802,0;-2.893,7.4097,0;-2.893,4.8072,0;4.9885,5.6328,0;3.6873,3.379,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;5.4915,2.1284,0;4.4915,2.1269,0;4.9923,1.6277,0;-.067,4.1264,0;.799,4.6264,0;1.116,3.0774,0;2.5981,6.0104,0;-1.384,6.5415,0;2.1651,3.7604,0;
Duplicates	CHEMBL103312
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103312.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103312.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103312.sdf