CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103642_m2_s0_p0 (3751)

Formula C₂₃H₃₁N₃

MW 349.52

InChIKey FYFHYQJTBQKHON-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.78

logP 5.5753

PSA 27.63

MR 120.889

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.05483

PM7_Total_Energy_ev -3801.97405

PM7_Electronic_Energy_ev -33247.77848

PM7_Dipole_Debye 3.813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.312

PM7_LUMO_Energy_ev -0.01

PM7_COSMO_Area_square_ang 408.65

PM7_COSMO_Volue_cubic_ang 471.35

PM7_Electron_Affinity_ev 0.01

PM7_Ionization_Energy_ev 8.312

PM7_Energy_Gap_ev 8.302

PM7_Global_Hardness_ev 4.151

PM7_Global_Softness_ev 0.2409058058299205

PM7_Chemical_Potential_ev -4.161

PM7_Electronigativity_ev 4.161

PM7_Back_Donation_Energy_ev -1.03775

PM7_Electrophilicity_ev 2.0855120452902915

OPENEYE_Name ~{N}-[3-[(1~{S})-1-methylpropyl]phenyl]-1-[4-[(1~{S})-1-methylpropyl]phenyl]-4,5-dihydroimidazol-2-amine

SMILES c1cc(cc(c1)NC2=NCCN2c3ccc(cc3)C(C)CC)C(C)CC

Canonical_SMILES CC[C@@H](c1ccc(cc1)N1CCN=C1Nc1cccc(c1)[C@H](CC)C)C

InChI 1/C23H31N3/c1-5-17(3)19-10-12-22(13-11-19)26-15-14-24-23(26)25-21-9-7-8-20(16-21)18(4)6-2/h7-13,16-18H,5-6,14-15H2,1-4H3,(H,24,25)/f/h25H

InChI_3D 1S/C23H31N3/c1-5-17(3)19-10-12-22(13-11-19)26-15-14-24-23(26)25-21-9-7-8-20(16-21)18(4)6-2/h7-13,16-18H,5-6,14-15H2,1-4H3,(H,24,25)/t17-,18-/m0/s1

AuxInfo 1/1/N:16,17,18,19,20,21,1,2,7,3,4,5,6,14,15,8,22,23,9,10,12,11,13,24,26,25/E:(10,11)(12,13)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;d7s8;;;s14;;;;;s16;s17;s9s18s20;s10s19s21;d13s14;s11s13s15;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s26;/rC:3.5485,-1.0682,0;4.4991,-.7577,0;1.3644,4.0568,0;-.3706,4.0542,0;1.3659,3.0516,0;-.3691,3.049,0;2.8023,-.3946,0;3.965,.8932,0;.4961,4.553,0;4.7111,.2196,0;.4992,2.5426,0;3.0068,.5895,0;1.3131,.9519,0;;-.3065,.9519,0;-1.5066,6.2999,0;7.5668,1.1387,0;1.4934,6.3045,0;5.9694,-.4259,0;-.5066,6.3015,0;6.6149,.8324,0;.4934,6.303,0;5.663,.526,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;3.4446,-1.5573,0;4.8702,-1.0927,0;1.7966,4.3081,0;-.8037,4.3041,0;1.8,2.8036,0;-.8025,2.7996,0;2.3271,-.5499,0;4.071,1.3819,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;-1.5058,5.7999,0;-1.5073,6.7999,0;-2.0066,6.2992,0;7.4137,1.6147,0;7.72,.6628,0;8.0428,1.2919,0;1.4942,5.8045,0;1.4927,6.8045,0;1.9934,6.3053,0;6.4453,-.2727,0;5.4934,-.5791,0;6.1226,-.9019,0;-.5073,6.8015,0;-.5058,5.8015,0;6.7681,.3564,0;6.4617,1.3083,0;.4927,6.803,0;5.5098,1.002,0;2.3692,1.7486,0;

Duplicates CHEMBL103642_m2_s0_p0;CHEMBL1179894_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103642_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103642_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103642_m2_s0_p0.sdf

Formula	C₂₃H₃₁N₃
MW	349.52
InChIKey	FYFHYQJTBQKHON-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.78
logP	5.5753
PSA	27.63
MR	120.889
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.05483
PM7_Total_Energy_ev	-3801.97405
PM7_Electronic_Energy_ev	-33247.77848
PM7_Dipole_Debye	3.813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.312
PM7_LUMO_Energy_ev	-0.01
PM7_COSMO_Area_square_ang	408.65
PM7_COSMO_Volue_cubic_ang	471.35
PM7_Electron_Affinity_ev	0.01
PM7_Ionization_Energy_ev	8.312
PM7_Energy_Gap_ev	8.302
PM7_Global_Hardness_ev	4.151
PM7_Global_Softness_ev	0.2409058058299205
PM7_Chemical_Potential_ev	-4.161
PM7_Electronigativity_ev	4.161
PM7_Back_Donation_Energy_ev	-1.03775
PM7_Electrophilicity_ev	2.0855120452902915
OPENEYE_Name	~{N}-[3-[(1~{S})-1-methylpropyl]phenyl]-1-[4-[(1~{S})-1-methylpropyl]phenyl]-4,5-dihydroimidazol-2-amine
SMILES	c1cc(cc(c1)NC2=NCCN2c3ccc(cc3)C(C)CC)C(C)CC
Canonical_SMILES	CC[C@@H](c1ccc(cc1)N1CCN=C1Nc1cccc(c1)[C@H](CC)C)C
InChI	1/C23H31N3/c1-5-17(3)19-10-12-22(13-11-19)26-15-14-24-23(26)25-21-9-7-8-20(16-21)18(4)6-2/h7-13,16-18H,5-6,14-15H2,1-4H3,(H,24,25)/f/h25H
InChI_3D	1S/C23H31N3/c1-5-17(3)19-10-12-22(13-11-19)26-15-14-24-23(26)25-21-9-7-8-20(16-21)18(4)6-2/h7-13,16-18H,5-6,14-15H2,1-4H3,(H,24,25)/t17-,18-/m0/s1
AuxInfo	1/1/N:16,17,18,19,20,21,1,2,7,3,4,5,6,14,15,8,22,23,9,10,12,11,13,24,26,25/E:(10,11)(12,13)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;d7s8;;;s14;;;;;s16;s17;s9s18s20;s10s19s21;d13s14;s11s13s15;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s26;/rC:3.5485,-1.0682,0;4.4991,-.7577,0;1.3644,4.0568,0;-.3706,4.0542,0;1.3659,3.0516,0;-.3691,3.049,0;2.8023,-.3946,0;3.965,.8932,0;.4961,4.553,0;4.7111,.2196,0;.4992,2.5426,0;3.0068,.5895,0;1.3131,.9519,0;;-.3065,.9519,0;-1.5066,6.2999,0;7.5668,1.1387,0;1.4934,6.3045,0;5.9694,-.4259,0;-.5066,6.3015,0;6.6149,.8324,0;.4934,6.303,0;5.663,.526,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;3.4446,-1.5573,0;4.8702,-1.0927,0;1.7966,4.3081,0;-.8037,4.3041,0;1.8,2.8036,0;-.8025,2.7996,0;2.3271,-.5499,0;4.071,1.3819,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;-1.5058,5.7999,0;-1.5073,6.7999,0;-2.0066,6.2992,0;7.4137,1.6147,0;7.72,.6628,0;8.0428,1.2919,0;1.4942,5.8045,0;1.4927,6.8045,0;1.9934,6.3053,0;6.4453,-.2727,0;5.4934,-.5791,0;6.1226,-.9019,0;-.5073,6.8015,0;-.5058,5.8015,0;6.7681,.3564,0;6.4617,1.3083,0;.4927,6.803,0;5.5098,1.002,0;2.3692,1.7486,0;
Duplicates	CHEMBL103642_m2_s0_p0;CHEMBL1179894_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103642_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103642_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103642_m2_s0_p0.sdf