CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100415_p0 (440)

Formula C₂₇H₃₁N₅O

MW 441.57

InChIKey AAXGNXOJOSOUQQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 4

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

logP 4.14418

PSA 65.16

MR 133.2

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.01229

PM7_Total_Energy_ev -4959.68707

PM7_Electronic_Energy_ev -49150.47621

PM7_Dipole_Debye 2.73886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.927

PM7_LUMO_Energy_ev -0.945

PM7_COSMO_Area_square_ang 437.56

PM7_COSMO_Volue_cubic_ang 584.12

PM7_Electron_Affinity_ev 0.945

PM7_Ionization_Energy_ev 8.927

PM7_Energy_Gap_ev 7.982

PM7_Global_Hardness_ev 3.991

PM7_Global_Softness_ev 0.2505637684790779

PM7_Chemical_Potential_ev -4.936

PM7_Electronigativity_ev 4.936

PM7_Back_Donation_Energy_ev -0.99775

PM7_Electrophilicity_ev 3.0523798546730143

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

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

Canonical_SMILES CCCCN([C@H]1CCN(C1=O)Cc1ccccc1)Cc1cncn1Cc1ccc(cc1)C#N

InChI 1/C27H31N5O/c1-2-3-14-30(26-13-15-31(27(26)33)18-23-7-5-4-6-8-23)20-25-17-29-21-32(25)19-24-11-9-22(16-28)10-12-24/h4-12,17,21,26H,2-3,13-15,18-20H2,1H3

InChI_3D 1S/C27H31N5O/c1-2-3-14-30(26-13-15-31(27(26)33)18-23-7-5-4-6-8-23)20-25-17-29-21-32(25)19-24-11-9-22(16-28)10-12-24/h4-12,17,21,26H,2-3,13-15,18-20H2,1H3/t26-/m0/s1

AuxInfo 1/0/N:21,25,26,2,3,4,7,8,5,6,9,10,18,27,19,1,11,23,22,24,12,13,15,14,16,20,17,28,29,32,31,30,33/E:(5,6)(7,8)(9,10)(11,12)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;s6;;;s1s5d6;s9d10;d7s8;d11;;;s18;s17s18;;s14;s15;s16;s21;s25;s26;t1;s11d12;s12s16s22;s17s19s23;s20s24s27;d17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:.493,6.553,0;-6.8592,-4.0583,0;-5.882,-4.271,0;-7.169,-3.1075,0;1.3628,5.0568,0;-.3722,5.0542,0;-5.2079,-3.5254,0;-6.4949,-2.3619,0;1.3644,4.0516,0;-.3706,4.049,0;;1.3131,.9519,0;.4946,5.553,0;.4976,3.5426,0;-5.5109,-2.567,0;-.3065,.9519,0;-4.3738,-.1041,0;-2.765,-.2728,0;-3.1706,-1.1885,0;-3.5089,.3977,0;-3.042,5.4815,0;.4992,2.5426,0;-4.8403,-1.8252,0;-1.2577,1.2606,0;-2.8337,4.5034,0;-2.6254,3.5253,0;-2.4171,2.5473,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;-4.1697,-1.0834,0;-2.2089,1.5692,0;-5.287,.3035,0;-7.1945,-4.4292,0;-5.7292,-4.7471,0;-7.658,-3.0033,0;1.7951,5.3081,0;-.8052,5.3041,0;-4.7193,-3.6318,0;-6.6499,-1.8865,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.3317,-.5223,0;-2.4712,.1318,0;-3.2743,-1.6777,0;-2.6949,-1.3425,0;-3.8033,.8019,0;-3.531,5.3773,0;-2.553,5.5856,0;-3.1462,5.9705,0;.9992,2.5434,0;-.0008,2.5418,0;-4.4694,-2.1605,0;-5.2112,-1.4899,0;-1.1034,1.7361,0;-1.412,.785,0;-2.3447,4.6075,0;-3.3228,4.3993,0;-2.1364,3.6295,0;-3.1145,3.4212,0;-1.9281,2.6514,0;-2.9062,2.4431,0;

Duplicates CHEMBL100415_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100415_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100415_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100415_p0.sdf

Formula	C₂₇H₃₁N₅O
MW	441.57
InChIKey	AAXGNXOJOSOUQQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	4
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
logP	4.14418
PSA	65.16
MR	133.2
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.01229
PM7_Total_Energy_ev	-4959.68707
PM7_Electronic_Energy_ev	-49150.47621
PM7_Dipole_Debye	2.73886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.927
PM7_LUMO_Energy_ev	-0.945
PM7_COSMO_Area_square_ang	437.56
PM7_COSMO_Volue_cubic_ang	584.12
PM7_Electron_Affinity_ev	0.945
PM7_Ionization_Energy_ev	8.927
PM7_Energy_Gap_ev	7.982
PM7_Global_Hardness_ev	3.991
PM7_Global_Softness_ev	0.2505637684790779
PM7_Chemical_Potential_ev	-4.936
PM7_Electronigativity_ev	4.936
PM7_Back_Donation_Energy_ev	-0.99775
PM7_Electrophilicity_ev	3.0523798546730143
OPENEYE_Name	4-[[5-[[[(3~{S})-1-benzyl-2-oxo-pyrrolidin-3-yl]-butyl-amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)Cn2cncc2CN(C3C(=O)N(CC3)Cc4ccccc4)CCCC
Canonical_SMILES	CCCCN([C@H]1CCN(C1=O)Cc1ccccc1)Cc1cncn1Cc1ccc(cc1)C#N
InChI	1/C27H31N5O/c1-2-3-14-30(26-13-15-31(27(26)33)18-23-7-5-4-6-8-23)20-25-17-29-21-32(25)19-24-11-9-22(16-28)10-12-24/h4-12,17,21,26H,2-3,13-15,18-20H2,1H3
InChI_3D	1S/C27H31N5O/c1-2-3-14-30(26-13-15-31(27(26)33)18-23-7-5-4-6-8-23)20-25-17-29-21-32(25)19-24-11-9-22(16-28)10-12-24/h4-12,17,21,26H,2-3,13-15,18-20H2,1H3/t26-/m0/s1
AuxInfo	1/0/N:21,25,26,2,3,4,7,8,5,6,9,10,18,27,19,1,11,23,22,24,12,13,15,14,16,20,17,28,29,32,31,30,33/E:(5,6)(7,8)(9,10)(11,12)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;s6;;;s1s5d6;s9d10;d7s8;d11;;;s18;s17s18;;s14;s15;s16;s21;s25;s26;t1;s11d12;s12s16s22;s17s19s23;s20s24s27;d17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:.493,6.553,0;-6.8592,-4.0583,0;-5.882,-4.271,0;-7.169,-3.1075,0;1.3628,5.0568,0;-.3722,5.0542,0;-5.2079,-3.5254,0;-6.4949,-2.3619,0;1.3644,4.0516,0;-.3706,4.049,0;;1.3131,.9519,0;.4946,5.553,0;.4976,3.5426,0;-5.5109,-2.567,0;-.3065,.9519,0;-4.3738,-.1041,0;-2.765,-.2728,0;-3.1706,-1.1885,0;-3.5089,.3977,0;-3.042,5.4815,0;.4992,2.5426,0;-4.8403,-1.8252,0;-1.2577,1.2606,0;-2.8337,4.5034,0;-2.6254,3.5253,0;-2.4171,2.5473,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;-4.1697,-1.0834,0;-2.2089,1.5692,0;-5.287,.3035,0;-7.1945,-4.4292,0;-5.7292,-4.7471,0;-7.658,-3.0033,0;1.7951,5.3081,0;-.8052,5.3041,0;-4.7193,-3.6318,0;-6.6499,-1.8865,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.3317,-.5223,0;-2.4712,.1318,0;-3.2743,-1.6777,0;-2.6949,-1.3425,0;-3.8033,.8019,0;-3.531,5.3773,0;-2.553,5.5856,0;-3.1462,5.9705,0;.9992,2.5434,0;-.0008,2.5418,0;-4.4694,-2.1605,0;-5.2112,-1.4899,0;-1.1034,1.7361,0;-1.412,.785,0;-2.3447,4.6075,0;-3.3228,4.3993,0;-2.1364,3.6295,0;-3.1145,3.4212,0;-1.9281,2.6514,0;-2.9062,2.4431,0;
Duplicates	CHEMBL100415_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100415_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100415_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100415_p0.sdf