CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100640_p0 (684)

Formula C₂₄H₂₅N₅O

MW 399.49

InChIKey CFMXTSHLOSTNDP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 3.06508

PSA 73.95

MR 118.685

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.85369

PM7_Total_Energy_ev -4509.92719

PM7_Electronic_Energy_ev -41217.11186

PM7_Dipole_Debye 9.92743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.367

PM7_LUMO_Energy_ev -0.84

PM7_COSMO_Area_square_ang 389.55

PM7_COSMO_Volue_cubic_ang 521.77

PM7_Electron_Affinity_ev 0.84

PM7_Ionization_Energy_ev 9.367

PM7_Energy_Gap_ev 8.527

PM7_Global_Hardness_ev 4.2635

PM7_Global_Softness_ev 0.23454907939486339

PM7_Chemical_Potential_ev -5.1035

PM7_Electronigativity_ev 5.1035

PM7_Back_Donation_Energy_ev -1.065875

PM7_Electrophilicity_ev 3.054498915210508

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

SMILES C(#N)c1ccc(cc1)Cn2cncc2CNC3C(=O)N(CC3)CCc4ccccc4

Canonical_SMILES N#Cc1ccc(cc1)Cn1cncc1CN[C@@H]1CCN(C1=O)CCc1ccccc1

InChI 1/C24H25N5O/c25-14-20-6-8-21(9-7-20)17-29-18-26-15-22(29)16-27-23-11-13-28(24(23)30)12-10-19-4-2-1-3-5-19/h1-9,15,18,23,27H,10-13,16-17H2

InChI_3D 1S/C24H25N5O/c25-14-20-6-8-21(9-7-20)17-29-18-26-15-22(29)16-27-23-11-13-28(24(23)30)12-10-19-4-2-1-3-5-19/h1-9,15,18,23,27H,10-13,16-17H2/t23-/m1/s1

AuxInfo 1/0/N:2,3,4,7,8,5,6,9,10,21,18,24,19,1,11,23,22,12,14,13,15,16,20,17,25,26,29,28,27,30/E:(2,3)(4,5)(6,7)(8,9)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;s6;;;s1s5d6;d7s8;s9d10;d11;;;s18;s17s18;s14;s15;s16;s21;t1;s11d12;s12s16s22;s17s19s24;s20s23;d17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;/rC:.493,6.553,0;-9.0959,-3.0621,0;-9.2061,-2.0682,0;-8.1824,-3.469,0;1.3628,5.0568,0;-.3722,5.0542,0;-8.3945,-1.4751,0;-7.3708,-2.8759,0;1.3644,4.0516,0;-.3706,4.049,0;;1.3131,.9519,0;.4946,5.553,0;-7.4727,-1.8759,0;.4976,3.5426,0;-.3065,.9519,0;-4.0978,-.4104,0;-4.0986,1.2072,0;-5.0515,.8988,0;-3.5089,.3977,0;-6.6654,-1.2859,0;.4992,2.5426,0;-1.2577,1.2606,0;-5.858,-.6958,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;-5.0506,-.1058,0;-2.2089,1.5692,0;-3.7871,-1.361,0;-9.4996,-3.3571,0;-9.6637,-1.8667,0;-8.1294,-3.9662,0;1.7951,5.3081,0;-.8052,5.3041,0;-8.4496,-.9781,0;-6.9141,-3.0793,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.3018,1.6641,0;-3.6657,1.4574,0;-5.5487,.8464,0;-5.1552,1.3879,0;-3.1375,.063,0;-6.9604,-.8822,0;-6.3704,-1.6896,0;.9992,2.5434,0;-.0008,2.5418,0;-1.1034,1.7361,0;-1.412,.785,0;-6.153,-.2921,0;-5.563,-1.0995,0;-2.313,2.0582,0;

Duplicates CHEMBL100640_p0;CHEMBL420833_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100640_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100640_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100640_p0.sdf

Formula	C₂₄H₂₅N₅O
MW	399.49
InChIKey	CFMXTSHLOSTNDP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	3.06508
PSA	73.95
MR	118.685
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.85369
PM7_Total_Energy_ev	-4509.92719
PM7_Electronic_Energy_ev	-41217.11186
PM7_Dipole_Debye	9.92743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.367
PM7_LUMO_Energy_ev	-0.84
PM7_COSMO_Area_square_ang	389.55
PM7_COSMO_Volue_cubic_ang	521.77
PM7_Electron_Affinity_ev	0.84
PM7_Ionization_Energy_ev	9.367
PM7_Energy_Gap_ev	8.527
PM7_Global_Hardness_ev	4.2635
PM7_Global_Softness_ev	0.23454907939486339
PM7_Chemical_Potential_ev	-5.1035
PM7_Electronigativity_ev	5.1035
PM7_Back_Donation_Energy_ev	-1.065875
PM7_Electrophilicity_ev	3.054498915210508
OPENEYE_Name	4-[[5-[[[(3~{R})-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)Cn2cncc2CNC3C(=O)N(CC3)CCc4ccccc4
Canonical_SMILES	N#Cc1ccc(cc1)Cn1cncc1CN[C@@H]1CCN(C1=O)CCc1ccccc1
InChI	1/C24H25N5O/c25-14-20-6-8-21(9-7-20)17-29-18-26-15-22(29)16-27-23-11-13-28(24(23)30)12-10-19-4-2-1-3-5-19/h1-9,15,18,23,27H,10-13,16-17H2
InChI_3D	1S/C24H25N5O/c25-14-20-6-8-21(9-7-20)17-29-18-26-15-22(29)16-27-23-11-13-28(24(23)30)12-10-19-4-2-1-3-5-19/h1-9,15,18,23,27H,10-13,16-17H2/t23-/m1/s1
AuxInfo	1/0/N:2,3,4,7,8,5,6,9,10,21,18,24,19,1,11,23,22,12,14,13,15,16,20,17,25,26,29,28,27,30/E:(2,3)(4,5)(6,7)(8,9)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;s6;;;s1s5d6;d7s8;s9d10;d11;;;s18;s17s18;s14;s15;s16;s21;t1;s11d12;s12s16s22;s17s19s24;s20s23;d17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;/rC:.493,6.553,0;-9.0959,-3.0621,0;-9.2061,-2.0682,0;-8.1824,-3.469,0;1.3628,5.0568,0;-.3722,5.0542,0;-8.3945,-1.4751,0;-7.3708,-2.8759,0;1.3644,4.0516,0;-.3706,4.049,0;;1.3131,.9519,0;.4946,5.553,0;-7.4727,-1.8759,0;.4976,3.5426,0;-.3065,.9519,0;-4.0978,-.4104,0;-4.0986,1.2072,0;-5.0515,.8988,0;-3.5089,.3977,0;-6.6654,-1.2859,0;.4992,2.5426,0;-1.2577,1.2606,0;-5.858,-.6958,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;-5.0506,-.1058,0;-2.2089,1.5692,0;-3.7871,-1.361,0;-9.4996,-3.3571,0;-9.6637,-1.8667,0;-8.1294,-3.9662,0;1.7951,5.3081,0;-.8052,5.3041,0;-8.4496,-.9781,0;-6.9141,-3.0793,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.3018,1.6641,0;-3.6657,1.4574,0;-5.5487,.8464,0;-5.1552,1.3879,0;-3.1375,.063,0;-6.9604,-.8822,0;-6.3704,-1.6896,0;.9992,2.5434,0;-.0008,2.5418,0;-1.1034,1.7361,0;-1.412,.785,0;-6.153,-.2921,0;-5.563,-1.0995,0;-2.313,2.0582,0;
Duplicates	CHEMBL100640_p0;CHEMBL420833_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100640_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100640_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100640_p0.sdf