CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188840_p0 (2530845)

Formula C₃₃H₃₇N₅O₂

MW 535.69

InChIKey PCDYNIONTJOMGL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.55

logP 6.32428

PSA 74.39

MR 167.963

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.78987

PM7_Total_Energy_ev -6073.79089

PM7_Electronic_Energy_ev -63027.00303

PM7_Dipole_Debye 4.57743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.778

PM7_LUMO_Energy_ev -1.519

PM7_COSMO_Area_square_ang 548.49

PM7_COSMO_Volue_cubic_ang 680.32

PM7_Electron_Affinity_ev 1.519

PM7_Ionization_Energy_ev 8.778

PM7_Energy_Gap_ev 7.259

PM7_Global_Hardness_ev 3.6295

PM7_Global_Softness_ev 0.27552004408320707

PM7_Chemical_Potential_ev -5.1485

PM7_Electronigativity_ev 5.1485

PM7_Back_Donation_Energy_ev -0.907375

PM7_Electrophilicity_ev 3.6516121022179364

OPENEYE_Name ~{tert}-butyl 4-[[4-[5-(4-cyano-1-naphthyl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-phenyl]methyl]piperazine-1-carboxylate

SMILES C(#N)c1ccc(c2c1cccc2)c3c(ncn3C)c4c(cc(cc4C)CN5CCN(CC5)C(=O)OC(C)(C)C)C

Canonical_SMILES N#Cc1ccc(c2c1cccc2)c1n(C)cnc1c1c(C)cc(cc1C)CN1CCN(CC1)C(=O)OC(C)(C)C

InChI 1/C33H37N5O2/c1-22-17-24(20-37-13-15-38(16-14-37)32(39)40-33(3,4)5)18-23(2)29(22)30-31(36(6)21-35-30)28-12-11-25(19-34)26-9-7-8-10-27(26)28/h7-12,17-18,21H,13-16,20H2,1-6H3

InChI_3D 1S/C33H37N5O2/c1-22-17-24(20-37-13-15-38(16-14-37)32(39)40-33(3,4)5)18-23(2)29(22)30-31(36(6)21-35-30)28-12-11-25(19-34)26-9-7-8-10-27(26)28/h7-12,17-18,21H,13-16,20H2,1-6H3

AuxInfo 1/0/N:26,27,28,29,30,31,2,3,5,6,4,7,24,25,22,23,8,9,1,32,10,17,18,16,11,12,13,14,15,19,20,21,33,34,35,36,38,37,39,40/E:(1,2)(3,4,5)(13,14)(15,16)(17,18)(22,23)/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;s4;;;;s1d4;d5s11;d6s12;d7s13;;d8s9;s8d15;d9s15;s15;s14d19;;;;s22;s23;s17;s18;;;;;s16;s28s29s30;t1;d10s19;s10s20s31;s21s22s23;s24s25s32;d21;s21s33;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;/rC:6.1994,7.1563,0;5.5627,10.0924,0;4.6045,10.398,0;4.5045,6.7826,0;5.7732,9.1143,0;3.857,9.7255,0;3.5468,7.0895,0;.0021,4.7639,0;1.7372,4.7665,0;.3523,9.5581,0;5.2466,7.4601,0;5.0347,8.4375,0;4.077,8.7443,0;3.3313,8.0739,0;.8675,6.2678,0;.8674,4.2626,0;-.0023,5.7639,0;1.7417,5.7716,0;.8598,8.0177,0;1.6655,8.6102,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.8698,6.2614,0;2.607,6.2729,0;1.7334,-3.9976,0;.7334,-2.9976,0;2.7334,-2.9976,0;1.9432,10.3715,0;.8674,2.5126,0;1.7334,-2.9976,0;7.1521,6.8525,0;.0479,8.6039,0;1.3567,9.5616,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;1.7334,-1.9976,0;5.9329,10.4284,0;4.4994,10.8868,0;4.6112,6.2941,0;6.2496,8.9624,0;3.3806,9.8775,0;3.1769,6.753,0;-.4306,4.5132,0;2.1698,4.5158,0;.0566,9.9613,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.621,6.6951,0;-1.1185,5.8276,0;-1.3035,6.5101,0;2.8576,5.8402,0;2.3563,6.7055,0;3.0396,6.5235,0;2.2334,-3.9976,0;1.2334,-3.9976,0;1.7334,-4.4976,0;.7334,-3.4976,0;.7334,-2.4976,0;.2334,-2.9976,0;2.7334,-2.4976,0;2.7334,-3.4976,0;3.2334,-2.9976,0;2.3482,10.0782,0;1.5383,10.6648,0;2.2365,10.7765,0;.3674,2.5126,0;1.3674,2.5126,0;

Duplicates CHEMBL5188840_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188840_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188840_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188840_p0.sdf

Formula	C₃₃H₃₇N₅O₂
MW	535.69
InChIKey	PCDYNIONTJOMGL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.55
logP	6.32428
PSA	74.39
MR	167.963
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.78987
PM7_Total_Energy_ev	-6073.79089
PM7_Electronic_Energy_ev	-63027.00303
PM7_Dipole_Debye	4.57743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.778
PM7_LUMO_Energy_ev	-1.519
PM7_COSMO_Area_square_ang	548.49
PM7_COSMO_Volue_cubic_ang	680.32
PM7_Electron_Affinity_ev	1.519
PM7_Ionization_Energy_ev	8.778
PM7_Energy_Gap_ev	7.259
PM7_Global_Hardness_ev	3.6295
PM7_Global_Softness_ev	0.27552004408320707
PM7_Chemical_Potential_ev	-5.1485
PM7_Electronigativity_ev	5.1485
PM7_Back_Donation_Energy_ev	-0.907375
PM7_Electrophilicity_ev	3.6516121022179364
OPENEYE_Name	~{tert}-butyl 4-[[4-[5-(4-cyano-1-naphthyl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-phenyl]methyl]piperazine-1-carboxylate
SMILES	C(#N)c1ccc(c2c1cccc2)c3c(ncn3C)c4c(cc(cc4C)CN5CCN(CC5)C(=O)OC(C)(C)C)C
Canonical_SMILES	N#Cc1ccc(c2c1cccc2)c1n(C)cnc1c1c(C)cc(cc1C)CN1CCN(CC1)C(=O)OC(C)(C)C
InChI	1/C33H37N5O2/c1-22-17-24(20-37-13-15-38(16-14-37)32(39)40-33(3,4)5)18-23(2)29(22)30-31(36(6)21-35-30)28-12-11-25(19-34)26-9-7-8-10-27(26)28/h7-12,17-18,21H,13-16,20H2,1-6H3
InChI_3D	1S/C33H37N5O2/c1-22-17-24(20-37-13-15-38(16-14-37)32(39)40-33(3,4)5)18-23(2)29(22)30-31(36(6)21-35-30)28-12-11-25(19-34)26-9-7-8-10-27(26)28/h7-12,17-18,21H,13-16,20H2,1-6H3
AuxInfo	1/0/N:26,27,28,29,30,31,2,3,5,6,4,7,24,25,22,23,8,9,1,32,10,17,18,16,11,12,13,14,15,19,20,21,33,34,35,36,38,37,39,40/E:(1,2)(3,4,5)(13,14)(15,16)(17,18)(22,23)/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;s4;;;;s1d4;d5s11;d6s12;d7s13;;d8s9;s8d15;d9s15;s15;s14d19;;;;s22;s23;s17;s18;;;;;s16;s28s29s30;t1;d10s19;s10s20s31;s21s22s23;s24s25s32;d21;s21s33;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;/rC:6.1994,7.1563,0;5.5627,10.0924,0;4.6045,10.398,0;4.5045,6.7826,0;5.7732,9.1143,0;3.857,9.7255,0;3.5468,7.0895,0;.0021,4.7639,0;1.7372,4.7665,0;.3523,9.5581,0;5.2466,7.4601,0;5.0347,8.4375,0;4.077,8.7443,0;3.3313,8.0739,0;.8675,6.2678,0;.8674,4.2626,0;-.0023,5.7639,0;1.7417,5.7716,0;.8598,8.0177,0;1.6655,8.6102,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.8698,6.2614,0;2.607,6.2729,0;1.7334,-3.9976,0;.7334,-2.9976,0;2.7334,-2.9976,0;1.9432,10.3715,0;.8674,2.5126,0;1.7334,-2.9976,0;7.1521,6.8525,0;.0479,8.6039,0;1.3567,9.5616,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;1.7334,-1.9976,0;5.9329,10.4284,0;4.4994,10.8868,0;4.6112,6.2941,0;6.2496,8.9624,0;3.3806,9.8775,0;3.1769,6.753,0;-.4306,4.5132,0;2.1698,4.5158,0;.0566,9.9613,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.621,6.6951,0;-1.1185,5.8276,0;-1.3035,6.5101,0;2.8576,5.8402,0;2.3563,6.7055,0;3.0396,6.5235,0;2.2334,-3.9976,0;1.2334,-3.9976,0;1.7334,-4.4976,0;.7334,-3.4976,0;.7334,-2.4976,0;.2334,-2.9976,0;2.7334,-2.4976,0;2.7334,-3.4976,0;3.2334,-2.9976,0;2.3482,10.0782,0;1.5383,10.6648,0;2.2365,10.7765,0;.3674,2.5126,0;1.3674,2.5126,0;
Duplicates	CHEMBL5188840_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188840_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188840_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188840_p0.sdf