CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103574_m2 (3681)

Formula C₂₃H₂₈N₃O

MW 362.49

InChIKey IVWLNDMKSBSIBD-RURDDKNHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.55

logP 4.8511

PSA 52.95

MR 110.118

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.85788

PM7_Total_Energy_ev -4050.82372

PM7_Electronic_Energy_ev -36053.3962

PM7_Dipole_Debye 9.99417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.947

PM7_LUMO_Energy_ev -3.777

PM7_COSMO_Area_square_ang 393.42

PM7_COSMO_Volue_cubic_ang 473.92

PM7_Electron_Affinity_ev 3.777

PM7_Ionization_Energy_ev 11.947

PM7_Energy_Gap_ev 8.17

PM7_Global_Hardness_ev 4.085

PM7_Global_Softness_ev 0.24479804161566707

PM7_Chemical_Potential_ev -7.862

PM7_Electronigativity_ev 7.862

PM7_Back_Donation_Energy_ev -1.02125

PM7_Electrophilicity_ev 7.565611260709915

OPENEYE_Name 4-(2-methyl-3-propyl-imidazol-3-ium-1-yl)-2,2-diphenyl-butanamide

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)N)CCn3cc[n+](c3C)CCC

Canonical_SMILES CCCn1ccn(c1C)CCC(c1ccccc1)(c1ccccc1)C(=O)N

InChI 1/C23H27N3O/c1-3-15-25-17-18-26(19(25)2)16-14-23(22(24)27,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,17-18H,3,14-16H2,1-2H3,(H-,24,27)/p+1/fC23H28N3O/h24H2/q+1

InChI_3D 1S/C23H28N3O/c1-3-15-25-17-18-26(19(25)2)16-14-23(22(24)27,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,17-18H,3,14-16H2,1-2H3,(H2,24,27)

AuxInfo 1/5/N:18,17,19,1,2,3,4,5,6,7,8,9,10,20,22,21,12,11,15,13,14,16,23,26,25,24,27/E:(4,5)(6,7,8,9)(10,11,12,13)(20,21)/F:m/E:m/CRV:25+1,27-1/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;d7s8;d9s10;;;s15;;s18;;s20;s19;s13s14s16s20;s11s15s21;s12d15s22;s16;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s26;/rC:5.8067,-.2222,0;4.9688,-5.4738,0;5.913,-1.2166,0;4.8948,.1882,0;3.9744,-5.5801,0;5.3793,-4.5619,0;5.0991,-1.8065,0;4.0809,-.4017,0;3.3845,-4.7662,0;4.7893,-3.748,0;;-.3065,.9519,0;4.1789,-1.4021,0;3.789,-3.846,0;1.3131,.9519,0;1.9523,-3.0159,0;2.2646,1.2597,0;.4961,4.5426,0;.4976,3.5426,0;2.1751,-1.6194,0;1.5883,-.8097,0;.4992,2.5426,0;2.762,-2.4291,0;1.0014,0,0;.5007,1.5426,0;1.0392,-2.6081,0;2.0557,-4.0106,0;6.2116,.0712,0;5.2622,-5.8787,0;6.3698,-1.4198,0;4.8438,.6856,0;3.7712,-6.0369,0;5.8766,-4.5109,0;5.1523,-2.3037,0;3.625,-.1965,0;2.8874,-4.8194,0;4.9946,-3.2921,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-.0039,4.5418,0;.9961,4.5434,0;.4953,5.0426,0;.9976,3.5434,0;-.0024,3.5418,0;2.58,-1.3259,0;1.7703,-1.9128,0;1.1834,-1.1031,0;1.9931,-.5163,0;.9992,2.5434,0;-.0008,2.5418,0;.6344,-2.9016,0;.9875,-2.1108,0;

Duplicates CHEMBL103574_m2;CHEMBL1179891

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103574_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103574_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103574_m2.sdf

Formula	C₂₃H₂₈N₃O
MW	362.49
InChIKey	IVWLNDMKSBSIBD-RURDDKNHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.55
logP	4.8511
PSA	52.95
MR	110.118
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.85788
PM7_Total_Energy_ev	-4050.82372
PM7_Electronic_Energy_ev	-36053.3962
PM7_Dipole_Debye	9.99417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.947
PM7_LUMO_Energy_ev	-3.777
PM7_COSMO_Area_square_ang	393.42
PM7_COSMO_Volue_cubic_ang	473.92
PM7_Electron_Affinity_ev	3.777
PM7_Ionization_Energy_ev	11.947
PM7_Energy_Gap_ev	8.17
PM7_Global_Hardness_ev	4.085
PM7_Global_Softness_ev	0.24479804161566707
PM7_Chemical_Potential_ev	-7.862
PM7_Electronigativity_ev	7.862
PM7_Back_Donation_Energy_ev	-1.02125
PM7_Electrophilicity_ev	7.565611260709915
OPENEYE_Name	4-(2-methyl-3-propyl-imidazol-3-ium-1-yl)-2,2-diphenyl-butanamide
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)N)CCn3cc[n+](c3C)CCC
Canonical_SMILES	CCCn1ccn(c1C)CCC(c1ccccc1)(c1ccccc1)C(=O)N
InChI	1/C23H27N3O/c1-3-15-25-17-18-26(19(25)2)16-14-23(22(24)27,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,17-18H,3,14-16H2,1-2H3,(H-,24,27)/p+1/fC23H28N3O/h24H2/q+1
InChI_3D	1S/C23H28N3O/c1-3-15-25-17-18-26(19(25)2)16-14-23(22(24)27,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,17-18H,3,14-16H2,1-2H3,(H2,24,27)
AuxInfo	1/5/N:18,17,19,1,2,3,4,5,6,7,8,9,10,20,22,21,12,11,15,13,14,16,23,26,25,24,27/E:(4,5)(6,7,8,9)(10,11,12,13)(20,21)/F:m/E:m/CRV:25+1,27-1/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;d7s8;d9s10;;;s15;;s18;;s20;s19;s13s14s16s20;s11s15s21;s12d15s22;s16;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s26;/rC:5.8067,-.2222,0;4.9688,-5.4738,0;5.913,-1.2166,0;4.8948,.1882,0;3.9744,-5.5801,0;5.3793,-4.5619,0;5.0991,-1.8065,0;4.0809,-.4017,0;3.3845,-4.7662,0;4.7893,-3.748,0;;-.3065,.9519,0;4.1789,-1.4021,0;3.789,-3.846,0;1.3131,.9519,0;1.9523,-3.0159,0;2.2646,1.2597,0;.4961,4.5426,0;.4976,3.5426,0;2.1751,-1.6194,0;1.5883,-.8097,0;.4992,2.5426,0;2.762,-2.4291,0;1.0014,0,0;.5007,1.5426,0;1.0392,-2.6081,0;2.0557,-4.0106,0;6.2116,.0712,0;5.2622,-5.8787,0;6.3698,-1.4198,0;4.8438,.6856,0;3.7712,-6.0369,0;5.8766,-4.5109,0;5.1523,-2.3037,0;3.625,-.1965,0;2.8874,-4.8194,0;4.9946,-3.2921,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-.0039,4.5418,0;.9961,4.5434,0;.4953,5.0426,0;.9976,3.5434,0;-.0024,3.5418,0;2.58,-1.3259,0;1.7703,-1.9128,0;1.1834,-1.1031,0;1.9931,-.5163,0;.9992,2.5434,0;-.0008,2.5418,0;.6344,-2.9016,0;.9875,-2.1108,0;
Duplicates	CHEMBL103574_m2;CHEMBL1179891
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103574_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103574_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103574_m2.sdf