CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102461 (2606)

Formula C₃₁H₃₅N₃O₃

MW 497.64

InChIKey YZVTUICBOAZLFP-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 75

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 5.36

logP 6.0313

PSA 78.51

MR 151.274

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.04813

PM7_Total_Energy_ev -5725.3028

PM7_Electronic_Energy_ev -54314.00354

PM7_Dipole_Debye 6.05012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.635

PM7_LUMO_Energy_ev -0.815

PM7_COSMO_Area_square_ang 540.83

PM7_COSMO_Volue_cubic_ang 625.54

PM7_Electron_Affinity_ev 0.815

PM7_Ionization_Energy_ev 8.635

PM7_Energy_Gap_ev 7.82

PM7_Global_Hardness_ev 3.91

PM7_Global_Softness_ev 0.2557544757033248

PM7_Chemical_Potential_ev -4.725

PM7_Electronigativity_ev 4.725

PM7_Back_Donation_Energy_ev -0.9775

PM7_Electrophilicity_ev 2.8549392583120206

OPENEYE_Name 1-[(1~{R})-1-(4-benzoylpiperidine-1-carbonyl)-4-phenyl-butyl]-3-(m-tolyl)urea

SMILES c1ccc(cc1)C(=O)C2CCN(CC2)C(=O)C(CCCc3ccccc3)NC(=O)Nc4cccc(c4)C

Canonical_SMILES Cc1cccc(c1)NC(=O)N[C@@H](C(=O)N1CC[C@H](CC1)C(=O)c1ccccc1)CCCc1ccccc1

InChI 1/C31H35N3O3/c1-23-10-8-16-27(22-23)32-31(37)33-28(17-9-13-24-11-4-2-5-12-24)30(36)34-20-18-26(19-21-34)29(35)25-14-6-3-7-15-25/h2-8,10-12,14-16,22,26,28H,9,13,17-21H2,1H3,(H2,32,33,37)/f/h32-33H

InChI_3D 1S/C31H35N3O3/c1-23-10-8-16-27(22-23)32-31(37)33-28(17-9-13-24-11-4-2-5-12-24)30(36)34-20-18-26(19-21-34)29(35)25-14-6-3-7-15-25/h2-8,10-12,14-16,22,26,28H,9,13,17-21H2,1H3,(H2,32,33,37)/t28-/m1/s1

AuxInfo 1/1/N:27,2,1,5,6,3,4,7,29,12,10,11,28,8,9,13,30,22,23,24,25,14,17,16,15,26,18,31,19,20,21,33,34,32,35,36,37/E:(4,5)(6,7)(11,12)(14,15)(18,19)(20,21)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;d13s14;s15;;;;;s22;s23;s19s22s23;s17;s16;s28;s29;s20s30;s20s24s25;s18s21;s21s31;d19;d20;d21;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;s30;s31;s33;s34;/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;-3.6469,6.11,0;-.2083,-2.4604,0;1.4214,-3.0554,0;5.2036,5.013,0;4.3361,6.5155,0;-4.1444,5.2425,0;-2.6417,6.11,0;-2.6417,4.375,0;.7807,-2.281,0;4.3301,5.5104,0;-3.6469,4.375,0;-2.134,5.2425,0;1.1236,-1.3417,0;0,3.0104,0;-.634,4.3764,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.1481,3.5097,0;3.4641,5.0104,0;2.5981,4.5104,0;1.7321,4.0104,0;.866,3.5104,0;0,2.0104,0;-1.134,5.2425,0;.366,4.3764,0;2.1086,-1.169,0;-.866,3.5104,0;-1.134,3.5104,0;-.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;-3.8975,6.5426,0;-.5305,-2.0781,0;1.9142,-2.9705,0;5.205,4.513,0;3.9038,6.7668,0;-4.6444,5.2425,0;-2.393,6.5437,0;-2.393,3.9412,0;-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;-4.5808,3.7603,0;-3.7155,3.259,0;-4.3988,3.077,0;3.7141,4.5774,0;3.2141,5.4434,0;2.8481,4.0774,0;2.3481,4.9434,0;1.9821,3.5774,0;1.4821,4.4434,0;1.116,3.0774,0;-.884,5.6755,0;.616,4.8094,0;

Duplicates CHEMBL102461

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102461.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102461.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102461.sdf

Formula	C₃₁H₃₅N₃O₃
MW	497.64
InChIKey	YZVTUICBOAZLFP-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	75
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	5.36
logP	6.0313
PSA	78.51
MR	151.274
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.04813
PM7_Total_Energy_ev	-5725.3028
PM7_Electronic_Energy_ev	-54314.00354
PM7_Dipole_Debye	6.05012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.635
PM7_LUMO_Energy_ev	-0.815
PM7_COSMO_Area_square_ang	540.83
PM7_COSMO_Volue_cubic_ang	625.54
PM7_Electron_Affinity_ev	0.815
PM7_Ionization_Energy_ev	8.635
PM7_Energy_Gap_ev	7.82
PM7_Global_Hardness_ev	3.91
PM7_Global_Softness_ev	0.2557544757033248
PM7_Chemical_Potential_ev	-4.725
PM7_Electronigativity_ev	4.725
PM7_Back_Donation_Energy_ev	-0.9775
PM7_Electrophilicity_ev	2.8549392583120206
OPENEYE_Name	1-[(1~{R})-1-(4-benzoylpiperidine-1-carbonyl)-4-phenyl-butyl]-3-(m-tolyl)urea
SMILES	c1ccc(cc1)C(=O)C2CCN(CC2)C(=O)C(CCCc3ccccc3)NC(=O)Nc4cccc(c4)C
Canonical_SMILES	Cc1cccc(c1)NC(=O)N[C@@H](C(=O)N1CC[C@H](CC1)C(=O)c1ccccc1)CCCc1ccccc1
InChI	1/C31H35N3O3/c1-23-10-8-16-27(22-23)32-31(37)33-28(17-9-13-24-11-4-2-5-12-24)30(36)34-20-18-26(19-21-34)29(35)25-14-6-3-7-15-25/h2-8,10-12,14-16,22,26,28H,9,13,17-21H2,1H3,(H2,32,33,37)/f/h32-33H
InChI_3D	1S/C31H35N3O3/c1-23-10-8-16-27(22-23)32-31(37)33-28(17-9-13-24-11-4-2-5-12-24)30(36)34-20-18-26(19-21-34)29(35)25-14-6-3-7-15-25/h2-8,10-12,14-16,22,26,28H,9,13,17-21H2,1H3,(H2,32,33,37)/t28-/m1/s1
AuxInfo	1/1/N:27,2,1,5,6,3,4,7,29,12,10,11,28,8,9,13,30,22,23,24,25,14,17,16,15,26,18,31,19,20,21,33,34,32,35,36,37/E:(4,5)(6,7)(11,12)(14,15)(18,19)(20,21)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;d13s14;s15;;;;;s22;s23;s19s22s23;s17;s16;s28;s29;s20s30;s20s24s25;s18s21;s21s31;d19;d20;d21;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;s30;s31;s33;s34;/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;-3.6469,6.11,0;-.2083,-2.4604,0;1.4214,-3.0554,0;5.2036,5.013,0;4.3361,6.5155,0;-4.1444,5.2425,0;-2.6417,6.11,0;-2.6417,4.375,0;.7807,-2.281,0;4.3301,5.5104,0;-3.6469,4.375,0;-2.134,5.2425,0;1.1236,-1.3417,0;0,3.0104,0;-.634,4.3764,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.1481,3.5097,0;3.4641,5.0104,0;2.5981,4.5104,0;1.7321,4.0104,0;.866,3.5104,0;0,2.0104,0;-1.134,5.2425,0;.366,4.3764,0;2.1086,-1.169,0;-.866,3.5104,0;-1.134,3.5104,0;-.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;-3.8975,6.5426,0;-.5305,-2.0781,0;1.9142,-2.9705,0;5.205,4.513,0;3.9038,6.7668,0;-4.6444,5.2425,0;-2.393,6.5437,0;-2.393,3.9412,0;-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;-4.5808,3.7603,0;-3.7155,3.259,0;-4.3988,3.077,0;3.7141,4.5774,0;3.2141,5.4434,0;2.8481,4.0774,0;2.3481,4.9434,0;1.9821,3.5774,0;1.4821,4.4434,0;1.116,3.0774,0;-.884,5.6755,0;.616,4.8094,0;
Duplicates	CHEMBL102461
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102461.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102461.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102461.sdf