CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195155_s0 (2537838)

Formula C₃₃H₂₉N₃O₃

MW 515.61

InChIKey IUUHHCBBPQRRQS-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.92

logP 6.9218

PSA 75.44

MR 151.468

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.97136

PM7_Total_Energy_ev -5887.18009

PM7_Electronic_Energy_ev -58501.32701

PM7_Dipole_Debye 5.75315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.882

PM7_LUMO_Energy_ev -0.419

PM7_COSMO_Area_square_ang 517.88

PM7_COSMO_Volue_cubic_ang 643

PM7_Electron_Affinity_ev 0.419

PM7_Ionization_Energy_ev 8.882

PM7_Energy_Gap_ev 8.463

PM7_Global_Hardness_ev 4.2315

PM7_Global_Softness_ev 0.23632281696797827

PM7_Chemical_Potential_ev -4.6505

PM7_Electronigativity_ev 4.6505

PM7_Back_Donation_Energy_ev -1.057875

PM7_Electrophilicity_ev 2.5554945350348577

OPENEYE_Name ~{N}-(4-benzylphenyl)-~{N}-[(1~{R})-2-oxo-2-[[(1~{S})-1-phenylethyl]amino]-1-(3-pyridyl)ethyl]furan-2-carboxamide

SMILES c1ccc(cc1)Cc2ccc(cc2)N(C(=O)c3ccco3)C(c4cccnc4)C(=O)NC(c5ccccc5)C

Canonical_SMILES C[C@@H](c1ccccc1)NC(=O)[C@H](N(C(=O)c1ccco1)c1ccc(cc1)Cc1ccccc1)c1cccnc1

InChI 1/C33H29N3O3/c1-24(27-12-6-3-7-13-27)35-32(37)31(28-14-8-20-34-23-28)36(33(38)30-15-9-21-39-30)29-18-16-26(17-19-29)22-25-10-4-2-5-11-25/h2-21,23-24,31H,22H2,1H3,(H,35,37)/f/h35H

InChI_3D 1S/C33H29N3O3/c1-24(27-12-6-3-7-13-27)35-32(37)31(28-14-8-20-34-23-28)36(33(38)30-15-9-21-39-30)29-18-16-26(17-19-29)22-25-10-4-2-5-11-25/h2-21,23-24,31H,22H2,1H3,(H,35,37)/t24-,31+/m0/s1

AuxInfo 1/1/N:30,1,2,3,4,5,6,7,8,9,10,11,12,13,18,14,15,16,17,19,21,31,20,33,22,23,24,25,26,27,32,29,28,34,35,36,38,37,39/E:(4,5)(6,7)(10,11)(12,13)(16,17)(18,19)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;;;d14;s15;s8;s7;;d8;d9s10;s14d15;d11s12;s13d20;s16d17;d18;s27;;;s22s23;s25s29;s24s30;d19s20;s29s33;s26s28s32;d28;d29;s21s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s30;s30;s30;s31;s31;s32;s33;s35;/rC:9.9824,2.9947,0;-1.5057,-5.3627,0;9.1185,3.4985,0;9.9839,1.9947,0;-2.0069,-4.4974,0;-.5056,-5.3671,0;-.8675,.4975,0;5.1942,-3.5894,0;8.2473,2.9971,0;9.1126,1.4933,0;-1.5031,-3.6276,0;-.0018,-4.4973,0;;5.6425,1.4983,0;6.5079,-.0055,0;4.7713,.997,0;5.6366,-.5068,0;4.2152,-3.3783,0;-.8675,1.5027,0;.8675,1.5027,0;5.6944,-2.7235,0;8.2399,1.992,0;6.5064,.9945,0;-.4979,-3.6231,0;.8675,.4975,0;4.7639,-.0082,0;4.1109,-2.3822,0;3.2456,-1.881,0;1.8805,-1.245,0;-.486,-1.6076,0;7.3731,1.4933,0;2.3818,-.3797,0;.3793,-2.1088,0;0,2.0104,0;.8805,-1.2435,0;3.2471,-.881,0;2.3789,-2.3797,0;2.3793,-2.1117,0;5.0297,-1.9759,0;10.4158,3.2441,0;-1.7563,-5.7954,0;9.12,3.9985,0;10.4169,1.7447,0;-2.5069,-4.4974,0;-.2569,-5.8008,0;-1.3001,.2469,0;5.3969,-4.0464,0;7.8154,3.249,0;9.1134,.9933,0;-1.7537,-3.195,0;.4982,-4.4995,0;0,-.5,0;5.644,1.9983,0;6.9409,-.2555,0;4.3394,1.2489,0;5.6373,-1.0068,0;3.8431,-3.7123,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.1918,-2.6729,0;-.7367,-2.0402,0;-.2354,-1.1749,0;-.9187,-1.357,0;7.1238,1.9266,0;7.6225,1.0599,0;2.6324,.053,0;.8119,-2.3595,0;.6311,-.8102,0;

Duplicates CHEMBL5195155_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195155_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195155_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195155_s0.sdf

Formula	C₃₃H₂₉N₃O₃
MW	515.61
InChIKey	IUUHHCBBPQRRQS-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.92
logP	6.9218
PSA	75.44
MR	151.468
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.97136
PM7_Total_Energy_ev	-5887.18009
PM7_Electronic_Energy_ev	-58501.32701
PM7_Dipole_Debye	5.75315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.882
PM7_LUMO_Energy_ev	-0.419
PM7_COSMO_Area_square_ang	517.88
PM7_COSMO_Volue_cubic_ang	643
PM7_Electron_Affinity_ev	0.419
PM7_Ionization_Energy_ev	8.882
PM7_Energy_Gap_ev	8.463
PM7_Global_Hardness_ev	4.2315
PM7_Global_Softness_ev	0.23632281696797827
PM7_Chemical_Potential_ev	-4.6505
PM7_Electronigativity_ev	4.6505
PM7_Back_Donation_Energy_ev	-1.057875
PM7_Electrophilicity_ev	2.5554945350348577
OPENEYE_Name	~{N}-(4-benzylphenyl)-~{N}-[(1~{R})-2-oxo-2-[[(1~{S})-1-phenylethyl]amino]-1-(3-pyridyl)ethyl]furan-2-carboxamide
SMILES	c1ccc(cc1)Cc2ccc(cc2)N(C(=O)c3ccco3)C(c4cccnc4)C(=O)NC(c5ccccc5)C
Canonical_SMILES	C[C@@H](c1ccccc1)NC(=O)[C@H](N(C(=O)c1ccco1)c1ccc(cc1)Cc1ccccc1)c1cccnc1
InChI	1/C33H29N3O3/c1-24(27-12-6-3-7-13-27)35-32(37)31(28-14-8-20-34-23-28)36(33(38)30-15-9-21-39-30)29-18-16-26(17-19-29)22-25-10-4-2-5-11-25/h2-21,23-24,31H,22H2,1H3,(H,35,37)/f/h35H
InChI_3D	1S/C33H29N3O3/c1-24(27-12-6-3-7-13-27)35-32(37)31(28-14-8-20-34-23-28)36(33(38)30-15-9-21-39-30)29-18-16-26(17-19-29)22-25-10-4-2-5-11-25/h2-21,23-24,31H,22H2,1H3,(H,35,37)/t24-,31+/m0/s1
AuxInfo	1/1/N:30,1,2,3,4,5,6,7,8,9,10,11,12,13,18,14,15,16,17,19,21,31,20,33,22,23,24,25,26,27,32,29,28,34,35,36,38,37,39/E:(4,5)(6,7)(10,11)(12,13)(16,17)(18,19)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;;;d14;s15;s8;s7;;d8;d9s10;s14d15;d11s12;s13d20;s16d17;d18;s27;;;s22s23;s25s29;s24s30;d19s20;s29s33;s26s28s32;d28;d29;s21s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s30;s30;s30;s31;s31;s32;s33;s35;/rC:9.9824,2.9947,0;-1.5057,-5.3627,0;9.1185,3.4985,0;9.9839,1.9947,0;-2.0069,-4.4974,0;-.5056,-5.3671,0;-.8675,.4975,0;5.1942,-3.5894,0;8.2473,2.9971,0;9.1126,1.4933,0;-1.5031,-3.6276,0;-.0018,-4.4973,0;;5.6425,1.4983,0;6.5079,-.0055,0;4.7713,.997,0;5.6366,-.5068,0;4.2152,-3.3783,0;-.8675,1.5027,0;.8675,1.5027,0;5.6944,-2.7235,0;8.2399,1.992,0;6.5064,.9945,0;-.4979,-3.6231,0;.8675,.4975,0;4.7639,-.0082,0;4.1109,-2.3822,0;3.2456,-1.881,0;1.8805,-1.245,0;-.486,-1.6076,0;7.3731,1.4933,0;2.3818,-.3797,0;.3793,-2.1088,0;0,2.0104,0;.8805,-1.2435,0;3.2471,-.881,0;2.3789,-2.3797,0;2.3793,-2.1117,0;5.0297,-1.9759,0;10.4158,3.2441,0;-1.7563,-5.7954,0;9.12,3.9985,0;10.4169,1.7447,0;-2.5069,-4.4974,0;-.2569,-5.8008,0;-1.3001,.2469,0;5.3969,-4.0464,0;7.8154,3.249,0;9.1134,.9933,0;-1.7537,-3.195,0;.4982,-4.4995,0;0,-.5,0;5.644,1.9983,0;6.9409,-.2555,0;4.3394,1.2489,0;5.6373,-1.0068,0;3.8431,-3.7123,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.1918,-2.6729,0;-.7367,-2.0402,0;-.2354,-1.1749,0;-.9187,-1.357,0;7.1238,1.9266,0;7.6225,1.0599,0;2.6324,.053,0;.8119,-2.3595,0;.6311,-.8102,0;
Duplicates	CHEMBL5195155_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195155_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195155_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195155_s0.sdf