CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100415_p7 (441)

Formula C₂₇H₃₂N₅O

MW 442.58

InChIKey AAXGNXOJOSOUQQ-ZHQNOCKLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

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 0

XLogP3 0

XLogP 4

logP 2.72708

PSA 66.36

MR 134.458

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 200.47757

PM7_Total_Energy_ev -4966.97395

PM7_Electronic_Energy_ev -50449.49235

PM7_Dipole_Debye 7.42307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.062

PM7_LUMO_Energy_ev -3.811

PM7_COSMO_Area_square_ang 426.56

PM7_COSMO_Volue_cubic_ang 581.05

PM7_Electron_Affinity_ev 3.811

PM7_Ionization_Energy_ev 12.062

PM7_Energy_Gap_ev 8.251

PM7_Global_Hardness_ev 4.1255

PM7_Global_Softness_ev 0.24239486122894194

PM7_Chemical_Potential_ev -7.9365

PM7_Electronigativity_ev 7.9365

PM7_Back_Donation_Energy_ev -1.031375

PM7_Electrophilicity_ev 7.633987668161435

OPENEYE_Name (~{R})-[(3~{S})-1-benzyl-2-oxo-pyrrolidin-3-yl]-butyl-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]ammonium

SMILES C(#N)c1ccc(cc1)Cn2cncc2C[NH+](C3C(=O)N(CC3)Cc4ccccc4)CCCC

Canonical_SMILES CCCC[N@@H+]([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/p+1/fC27H32N5O/h30H/q+1

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/p+1/t26-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:.493,6.553,0;-8.7485,4.8137,0;-7.9429,5.4061,0;-8.6441,3.8191,0;1.3628,5.0568,0;-.3722,5.0542,0;-7.0234,4.9998,0;-7.7247,3.4129,0;1.3644,4.0516,0;-.3706,4.049,0;;1.3131,.9519,0;.4946,5.553,0;.4976,3.5426,0;-6.9097,4.0011,0;-.3065,.9519,0;-4.8677,2.2152,0;-3.4672,3.0248,0;-4.2108,3.6958,0;-3.8734,2.1093,0;-3.4435,-2.2355,0;.4992,2.5426,0;-5.995,3.5969,0;-1.2577,1.2606,0;-3.1348,-1.2843,0;-2.8262,-.3332,0;-2.5175,.618,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;-5.0803,3.1928,0;-2.2089,1.5692,0;-5.5356,1.471,0;-9.2059,5.0158,0;-7.9972,5.9031,0;-9.0482,3.5247,0;1.7951,5.3081,0;-.8052,5.3041,0;-6.6206,5.296,0;-7.6725,2.9156,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.1732,3.4292,0;-3.0341,2.775,0;-4.5047,4.1003,0;-3.839,4.0302,0;-3.9776,1.6203,0;-3.919,-2.0812,0;-2.9679,-2.3898,0;-3.5978,-2.7111,0;.9992,2.5434,0;-.0008,2.5418,0;-5.7929,4.0543,0;-6.1971,3.1396,0;-1.1034,1.7361,0;-1.412,.785,0;-2.6592,-1.4387,0;-3.6104,-1.13,0;-2.3506,-.4875,0;-3.3017,-.1788,0;-2.0419,.4637,0;-2.9931,.7724,0;-2.0545,2.0448,0;

Duplicates CHEMBL100415_p7;CHEMBL1796666_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100415_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100415_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100415_p7.sdf

Formula	C₂₇H₃₂N₅O
MW	442.58
InChIKey	AAXGNXOJOSOUQQ-ZHQNOCKLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
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	0
XLogP3	0
XLogP	4
logP	2.72708
PSA	66.36
MR	134.458
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	200.47757
PM7_Total_Energy_ev	-4966.97395
PM7_Electronic_Energy_ev	-50449.49235
PM7_Dipole_Debye	7.42307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.062
PM7_LUMO_Energy_ev	-3.811
PM7_COSMO_Area_square_ang	426.56
PM7_COSMO_Volue_cubic_ang	581.05
PM7_Electron_Affinity_ev	3.811
PM7_Ionization_Energy_ev	12.062
PM7_Energy_Gap_ev	8.251
PM7_Global_Hardness_ev	4.1255
PM7_Global_Softness_ev	0.24239486122894194
PM7_Chemical_Potential_ev	-7.9365
PM7_Electronigativity_ev	7.9365
PM7_Back_Donation_Energy_ev	-1.031375
PM7_Electrophilicity_ev	7.633987668161435
OPENEYE_Name	(~{R})-[(3~{S})-1-benzyl-2-oxo-pyrrolidin-3-yl]-butyl-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]ammonium
SMILES	C(#N)c1ccc(cc1)Cn2cncc2C[NH+](C3C(=O)N(CC3)Cc4ccccc4)CCCC
Canonical_SMILES	CCCC[N@@H+]([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/p+1/fC27H32N5O/h30H/q+1
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/p+1/t26-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:.493,6.553,0;-8.7485,4.8137,0;-7.9429,5.4061,0;-8.6441,3.8191,0;1.3628,5.0568,0;-.3722,5.0542,0;-7.0234,4.9998,0;-7.7247,3.4129,0;1.3644,4.0516,0;-.3706,4.049,0;;1.3131,.9519,0;.4946,5.553,0;.4976,3.5426,0;-6.9097,4.0011,0;-.3065,.9519,0;-4.8677,2.2152,0;-3.4672,3.0248,0;-4.2108,3.6958,0;-3.8734,2.1093,0;-3.4435,-2.2355,0;.4992,2.5426,0;-5.995,3.5969,0;-1.2577,1.2606,0;-3.1348,-1.2843,0;-2.8262,-.3332,0;-2.5175,.618,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;-5.0803,3.1928,0;-2.2089,1.5692,0;-5.5356,1.471,0;-9.2059,5.0158,0;-7.9972,5.9031,0;-9.0482,3.5247,0;1.7951,5.3081,0;-.8052,5.3041,0;-6.6206,5.296,0;-7.6725,2.9156,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.1732,3.4292,0;-3.0341,2.775,0;-4.5047,4.1003,0;-3.839,4.0302,0;-3.9776,1.6203,0;-3.919,-2.0812,0;-2.9679,-2.3898,0;-3.5978,-2.7111,0;.9992,2.5434,0;-.0008,2.5418,0;-5.7929,4.0543,0;-6.1971,3.1396,0;-1.1034,1.7361,0;-1.412,.785,0;-2.6592,-1.4387,0;-3.6104,-1.13,0;-2.3506,-.4875,0;-3.3017,-.1788,0;-2.0419,.4637,0;-2.9931,.7724,0;-2.0545,2.0448,0;
Duplicates	CHEMBL100415_p7;CHEMBL1796666_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100415_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100415_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100415_p7.sdf