CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101708_p0 (1833)

Formula C₃₀H₂₉N₅O

MW 475.59

InChIKey GCCKPAUGIAPVNW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.31

logP 4.54428

PSA 65.16

MR 143.266

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.17571

PM7_Total_Energy_ev -5300.41992

PM7_Electronic_Energy_ev -53725.19957

PM7_Dipole_Debye 2.37179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.01

PM7_LUMO_Energy_ev -0.962

PM7_COSMO_Area_square_ang 456.84

PM7_COSMO_Volue_cubic_ang 615.64

PM7_Electron_Affinity_ev 0.962

PM7_Ionization_Energy_ev 9.01

PM7_Energy_Gap_ev 8.048

PM7_Global_Hardness_ev 4.024

PM7_Global_Softness_ev 0.2485089463220676

PM7_Chemical_Potential_ev -4.986

PM7_Electronigativity_ev 4.986

PM7_Back_Donation_Energy_ev -1.006

PM7_Electrophilicity_ev 3.0889905566600397

OPENEYE_Name 4-[[5-[[benzyl-[(3~{S})-1-benzyl-2-oxo-pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

SMILES C(#N)c1ccc(cc1)Cn2cncc2CN(C3C(=O)N(CC3)Cc4ccccc4)Cc5ccccc5

Canonical_SMILES N#Cc1ccc(cc1)Cn1cncc1CN([C@H]1CCN(C1=O)Cc1ccccc1)Cc1ccccc1

InChI 1/C30H29N5O/c31-17-24-11-13-27(14-12-24)21-35-23-32-18-28(35)22-34(20-26-9-5-2-6-10-26)29-15-16-33(30(29)36)19-25-7-3-1-4-8-25/h1-14,18,23,29H,15-16,19-22H2

InChI_3D 1S/C30H29N5O/c31-17-24-11-13-27(14-12-24)21-35-23-32-18-28(35)22-34(20-26-9-5-2-6-10-26)29-15-16-33(30(29)36)19-25-7-3-1-4-8-25/h1-14,18,23,29H,15-16,19-22H2/t29-/m0/s1

AuxInfo 1/0/N:2,3,4,5,6,7,10,11,12,13,8,9,14,15,24,25,1,16,28,29,27,30,17,18,20,21,19,22,26,23,31,32,34,35,33,36/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;;s4;d5;s6;d7;d8;s9;;;s1s8d9;s14d15;d10s11;d12s13;d16;;;s24;s23s24;s19;s20;s21;s22;t1;s16d17;s17s22s27;s23s25s28;s26s29s30;d23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s24;s24;s25;s25;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:.493,6.553,0;-4.7573,8.4102,0;-5.1881,-1.1154,0;-5.4301,7.6704,0;-3.7789,8.2032,0;-4.2378,-1.4268,0;-5.3993,-.1379,0;1.3628,5.0568,0;-.3722,5.0542,0;-5.1214,6.7137,0;-3.4702,7.2466,0;-3.4911,-.754,0;-4.6525,.535,0;1.3644,4.0516,0;-.3706,4.049,0;;1.3131,.9519,0;.4946,5.553,0;.4976,3.5426,0;-4.1399,6.497,0;-3.6946,.2304,0;-.3065,.9519,0;-2.5755,4.2807,0;-3.526,2.9718,0;-4.1163,3.781,0;-2.5734,3.2808,0;.4992,2.5426,0;-3.8328,5.5453,0;-2.9517,.8998,0;-1.2577,1.2606,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;-3.5257,4.5936,0;-2.2089,1.5692,0;-1.7659,4.8678,0;-4.9108,8.8861,0;-5.5596,-1.4501,0;-5.9188,7.776,0;-3.4441,8.5746,0;-4.1344,-1.916,0;-5.8751,.0157,0;1.7951,5.3081,0;-.8052,5.3041,0;-5.4578,6.3438,0;-2.9811,7.1431,0;-3.0159,-.9097,0;-4.7581,1.0237,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.9587,2.7213,0;-3.3225,2.5151,0;-4.488,4.1153,0;-4.4874,3.4459,0;-2.0762,3.3337,0;.9992,2.5434,0;-.0008,2.5418,0;-4.3086,5.3918,0;-3.357,5.6989,0;-2.617,.5283,0;-3.2864,1.2712,0;-1.1034,1.7361,0;-1.412,.785,0;

Duplicates CHEMBL101708_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101708_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101708_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101708_p0.sdf

Formula	C₃₀H₂₉N₅O
MW	475.59
InChIKey	GCCKPAUGIAPVNW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.31
logP	4.54428
PSA	65.16
MR	143.266
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.17571
PM7_Total_Energy_ev	-5300.41992
PM7_Electronic_Energy_ev	-53725.19957
PM7_Dipole_Debye	2.37179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.01
PM7_LUMO_Energy_ev	-0.962
PM7_COSMO_Area_square_ang	456.84
PM7_COSMO_Volue_cubic_ang	615.64
PM7_Electron_Affinity_ev	0.962
PM7_Ionization_Energy_ev	9.01
PM7_Energy_Gap_ev	8.048
PM7_Global_Hardness_ev	4.024
PM7_Global_Softness_ev	0.2485089463220676
PM7_Chemical_Potential_ev	-4.986
PM7_Electronigativity_ev	4.986
PM7_Back_Donation_Energy_ev	-1.006
PM7_Electrophilicity_ev	3.0889905566600397
OPENEYE_Name	4-[[5-[[benzyl-[(3~{S})-1-benzyl-2-oxo-pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)Cn2cncc2CN(C3C(=O)N(CC3)Cc4ccccc4)Cc5ccccc5
Canonical_SMILES	N#Cc1ccc(cc1)Cn1cncc1CN([C@H]1CCN(C1=O)Cc1ccccc1)Cc1ccccc1
InChI	1/C30H29N5O/c31-17-24-11-13-27(14-12-24)21-35-23-32-18-28(35)22-34(20-26-9-5-2-6-10-26)29-15-16-33(30(29)36)19-25-7-3-1-4-8-25/h1-14,18,23,29H,15-16,19-22H2
InChI_3D	1S/C30H29N5O/c31-17-24-11-13-27(14-12-24)21-35-23-32-18-28(35)22-34(20-26-9-5-2-6-10-26)29-15-16-33(30(29)36)19-25-7-3-1-4-8-25/h1-14,18,23,29H,15-16,19-22H2/t29-/m0/s1
AuxInfo	1/0/N:2,3,4,5,6,7,10,11,12,13,8,9,14,15,24,25,1,16,28,29,27,30,17,18,20,21,19,22,26,23,31,32,34,35,33,36/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;;s4;d5;s6;d7;d8;s9;;;s1s8d9;s14d15;d10s11;d12s13;d16;;;s24;s23s24;s19;s20;s21;s22;t1;s16d17;s17s22s27;s23s25s28;s26s29s30;d23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s24;s24;s25;s25;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:.493,6.553,0;-4.7573,8.4102,0;-5.1881,-1.1154,0;-5.4301,7.6704,0;-3.7789,8.2032,0;-4.2378,-1.4268,0;-5.3993,-.1379,0;1.3628,5.0568,0;-.3722,5.0542,0;-5.1214,6.7137,0;-3.4702,7.2466,0;-3.4911,-.754,0;-4.6525,.535,0;1.3644,4.0516,0;-.3706,4.049,0;;1.3131,.9519,0;.4946,5.553,0;.4976,3.5426,0;-4.1399,6.497,0;-3.6946,.2304,0;-.3065,.9519,0;-2.5755,4.2807,0;-3.526,2.9718,0;-4.1163,3.781,0;-2.5734,3.2808,0;.4992,2.5426,0;-3.8328,5.5453,0;-2.9517,.8998,0;-1.2577,1.2606,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;-3.5257,4.5936,0;-2.2089,1.5692,0;-1.7659,4.8678,0;-4.9108,8.8861,0;-5.5596,-1.4501,0;-5.9188,7.776,0;-3.4441,8.5746,0;-4.1344,-1.916,0;-5.8751,.0157,0;1.7951,5.3081,0;-.8052,5.3041,0;-5.4578,6.3438,0;-2.9811,7.1431,0;-3.0159,-.9097,0;-4.7581,1.0237,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.9587,2.7213,0;-3.3225,2.5151,0;-4.488,4.1153,0;-4.4874,3.4459,0;-2.0762,3.3337,0;.9992,2.5434,0;-.0008,2.5418,0;-4.3086,5.3918,0;-3.357,5.6989,0;-2.617,.5283,0;-3.2864,1.2712,0;-1.1034,1.7361,0;-1.412,.785,0;
Duplicates	CHEMBL101708_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101708_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101708_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101708_p0.sdf