CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103457 (3559)

Formula C₃₀H₃₃N₃O₃S

MW 515.67

InChIKey YBJYGPHLNAJPTE-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.76

logP 5.9418

PSA 103.81

MR 154.058

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.87275

PM7_Total_Energy_ev -5751.96534

PM7_Electronic_Energy_ev -54760.54266

PM7_Dipole_Debye 5.98808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.433

PM7_LUMO_Energy_ev -0.829

PM7_COSMO_Area_square_ang 529.28

PM7_COSMO_Volue_cubic_ang 627.35

PM7_Electron_Affinity_ev 0.829

PM7_Ionization_Energy_ev 8.433

PM7_Energy_Gap_ev 7.604

PM7_Global_Hardness_ev 3.802

PM7_Global_Softness_ev 0.2630194634402946

PM7_Chemical_Potential_ev -4.631

PM7_Electronigativity_ev 4.631

PM7_Back_Donation_Energy_ev -0.9505

PM7_Electrophilicity_ev 2.8203788795370857

OPENEYE_Name 1-[(1~{S})-2-(4-benzoyl-1-piperidyl)-1-(benzylsulfanylmethyl)-2-oxo-ethyl]-3-(m-tolyl)urea

SMILES c1ccc(cc1)C(=O)C2CCN(CC2)C(=O)C(CSCc3ccccc3)NC(=O)Nc4cccc(c4)C

Canonical_SMILES Cc1cccc(c1)NC(=O)N[C@@H](C(=O)N1CC[C@H](CC1)C(=O)c1ccccc1)CSCc1ccccc1

InChI 1/C30H33N3O3S/c1-22-9-8-14-26(19-22)31-30(36)32-27(21-37-20-23-10-4-2-5-11-23)29(35)33-17-15-25(16-18-33)28(34)24-12-6-3-7-13-24/h2-14,19,25,27H,15-18,20-21H2,1H3,(H2,31,32,36)/f/h31-32H

InChI_3D 1S/C30H33N3O3S/c1-22-9-8-14-26(19-22)31-30(36)32-27(21-37-20-23-10-4-2-5-11-23)29(35)33-17-15-25(16-18-33)28(34)24-12-6-3-7-13-24/h2-14,19,25,27H,15-18,20-21H2,1H3,(H2,31,32,36)/t27-/m1/s1

AuxInfo 1/1/N:27,2,1,5,6,3,4,7,12,10,11,8,9,13,22,23,24,25,14,28,29,17,16,15,26,18,30,19,20,21,32,33,31,34,35,36,37/E:(4,5)(6,7)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;d13s14;s15;;;;;s22;s23;s19s22s23;s17;s16;;s20s29;s20s24s25;s18s21;s21s30;d19;d20;d21;s28s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s32;s33;/rC:.0912,-4.1695,0;6.0712,6.5156,0;-.5531,-3.4047,0;1.0767,-3.9997,0;6.0741,5.5156,0;5.2066,7.0181,0;2.3738,7.851,0;-.2083,-2.4604,0;1.4214,-3.0554,0;5.2036,5.013,0;4.3361,6.5155,0;1.8712,8.7156,0;1.8712,6.9804,0;.3686,7.8479,0;.7807,-2.281,0;4.3301,5.5104,0;.8712,8.7185,0;.866,6.9745,0;1.1236,-1.3417,0;0,3.0104,0;.866,5.2425,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.3725,9.5852,0;3.4641,5.0104,0;1.7321,4.0104,0;.866,3.5104,0;0,2.0104,0;.366,6.1085,0;.366,4.3764,0;2.1086,-1.169,0;-.866,3.5104,0;1.866,5.2425,0;2.5981,4.5104,0;-.0802,-4.6392,0;6.5042,6.7656,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;6.5075,5.2662,0;5.2073,7.5181,0;2.8738,7.8517,0;-.5305,-2.0781,0;1.9142,-2.9705,0;5.205,4.513,0;3.9038,6.7668,0;2.1212,9.1486,0;2.1224,6.5482,0;-.1314,7.8494,0;-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;.8058,9.8346,0;-.0609,9.3358,0;.1231,10.0186,0;3.7141,4.5774,0;3.2141,5.4434,0;1.4821,4.4434,0;1.9821,3.5774,0;1.116,3.0774,0;-.134,6.1085,0;-.134,4.3764,0;

Duplicates CHEMBL103457

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103457.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103457.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103457.sdf

Formula	C₃₀H₃₃N₃O₃S
MW	515.67
InChIKey	YBJYGPHLNAJPTE-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.76
logP	5.9418
PSA	103.81
MR	154.058
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.87275
PM7_Total_Energy_ev	-5751.96534
PM7_Electronic_Energy_ev	-54760.54266
PM7_Dipole_Debye	5.98808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.433
PM7_LUMO_Energy_ev	-0.829
PM7_COSMO_Area_square_ang	529.28
PM7_COSMO_Volue_cubic_ang	627.35
PM7_Electron_Affinity_ev	0.829
PM7_Ionization_Energy_ev	8.433
PM7_Energy_Gap_ev	7.604
PM7_Global_Hardness_ev	3.802
PM7_Global_Softness_ev	0.2630194634402946
PM7_Chemical_Potential_ev	-4.631
PM7_Electronigativity_ev	4.631
PM7_Back_Donation_Energy_ev	-0.9505
PM7_Electrophilicity_ev	2.8203788795370857
OPENEYE_Name	1-[(1~{S})-2-(4-benzoyl-1-piperidyl)-1-(benzylsulfanylmethyl)-2-oxo-ethyl]-3-(m-tolyl)urea
SMILES	c1ccc(cc1)C(=O)C2CCN(CC2)C(=O)C(CSCc3ccccc3)NC(=O)Nc4cccc(c4)C
Canonical_SMILES	Cc1cccc(c1)NC(=O)N[C@@H](C(=O)N1CC[C@H](CC1)C(=O)c1ccccc1)CSCc1ccccc1
InChI	1/C30H33N3O3S/c1-22-9-8-14-26(19-22)31-30(36)32-27(21-37-20-23-10-4-2-5-11-23)29(35)33-17-15-25(16-18-33)28(34)24-12-6-3-7-13-24/h2-14,19,25,27H,15-18,20-21H2,1H3,(H2,31,32,36)/f/h31-32H
InChI_3D	1S/C30H33N3O3S/c1-22-9-8-14-26(19-22)31-30(36)32-27(21-37-20-23-10-4-2-5-11-23)29(35)33-17-15-25(16-18-33)28(34)24-12-6-3-7-13-24/h2-14,19,25,27H,15-18,20-21H2,1H3,(H2,31,32,36)/t27-/m1/s1
AuxInfo	1/1/N:27,2,1,5,6,3,4,7,12,10,11,8,9,13,22,23,24,25,14,28,29,17,16,15,26,18,30,19,20,21,32,33,31,34,35,36,37/E:(4,5)(6,7)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;d13s14;s15;;;;;s22;s23;s19s22s23;s17;s16;;s20s29;s20s24s25;s18s21;s21s30;d19;d20;d21;s28s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s32;s33;/rC:.0912,-4.1695,0;6.0712,6.5156,0;-.5531,-3.4047,0;1.0767,-3.9997,0;6.0741,5.5156,0;5.2066,7.0181,0;2.3738,7.851,0;-.2083,-2.4604,0;1.4214,-3.0554,0;5.2036,5.013,0;4.3361,6.5155,0;1.8712,8.7156,0;1.8712,6.9804,0;.3686,7.8479,0;.7807,-2.281,0;4.3301,5.5104,0;.8712,8.7185,0;.866,6.9745,0;1.1236,-1.3417,0;0,3.0104,0;.866,5.2425,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.3725,9.5852,0;3.4641,5.0104,0;1.7321,4.0104,0;.866,3.5104,0;0,2.0104,0;.366,6.1085,0;.366,4.3764,0;2.1086,-1.169,0;-.866,3.5104,0;1.866,5.2425,0;2.5981,4.5104,0;-.0802,-4.6392,0;6.5042,6.7656,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;6.5075,5.2662,0;5.2073,7.5181,0;2.8738,7.8517,0;-.5305,-2.0781,0;1.9142,-2.9705,0;5.205,4.513,0;3.9038,6.7668,0;2.1212,9.1486,0;2.1224,6.5482,0;-.1314,7.8494,0;-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;.8058,9.8346,0;-.0609,9.3358,0;.1231,10.0186,0;3.7141,4.5774,0;3.2141,5.4434,0;1.4821,4.4434,0;1.9821,3.5774,0;1.116,3.0774,0;-.134,6.1085,0;-.134,4.3764,0;
Duplicates	CHEMBL103457
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103457.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103457.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103457.sdf