CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110909_s0_p0_t0 (11810)

Formula C₂₁H₂₉N₃

MW 323.48

InChIKey CSOJBDHYOONOPF-JKZKCNJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.7

logP 6.4181

PSA 47.91

MR 106.939

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.01409

PM7_Total_Energy_ev -3529.44381

PM7_Electronic_Energy_ev -28141.21133

PM7_Dipole_Debye 3.61694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.425

PM7_LUMO_Energy_ev 0.007

PM7_COSMO_Area_square_ang 391.53

PM7_COSMO_Volue_cubic_ang 438.36

PM7_Electron_Affinity_ev -0.007

PM7_Ionization_Energy_ev 8.425

PM7_Energy_Gap_ev 8.432

PM7_Global_Hardness_ev 4.216

PM7_Global_Softness_ev 0.23719165085388993

PM7_Chemical_Potential_ev -4.209

PM7_Electronigativity_ev 4.209

PM7_Back_Donation_Energy_ev -1.054

PM7_Electrophilicity_ev 2.1010058111954457

OPENEYE_Name 1,3-bis[4-[(1~{R})-1-methylpropyl]phenyl]guanidine

SMILES c1cc(ccc1C(C)CC)NC(=N)Nc2ccc(cc2)C(C)CC

Canonical_SMILES CC[C@H](c1ccc(cc1)N/C(=N)/Nc1ccc(cc1)[C@@H](CC)C)C

InChI 1/C21H29N3/c1-5-15(3)17-7-11-19(12-8-17)23-21(22)24-20-13-9-18(10-14-20)16(4)6-2/h7-16H,5-6H2,1-4H3,(H3,22,23,24)/f/h22-24H

InChI_3D 1S/C21H29N3/c1-5-15(3)17-7-11-19(12-8-17)23-21(22)24-20-13-9-18(10-14-20)16(4)6-2/h7-16H,5-6H2,1-4H3,(H3,22,23,24)/t15-,16-/m1/s1

AuxInfo 1/1/N:14,15,16,17,18,19,1,2,3,4,5,6,7,8,20,21,9,10,11,12,13,22,23,24/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(23,24)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;;s14;s15;s9s16s18;s10s17s19;d13;s11s13;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;3.476,5.0156,0;2.6085,6.5181,0;-.8675,1.5027,0;.8675,1.5027,0;2.6055,4.513,0;1.738,6.0155,0;;3.4731,6.0156,0;0,2.0104,0;1.7321,5.0104,0;.866,3.5104,0;-2,-1,0;3.9887,8.6227,0;1,-1,0;5.4887,6.0246,0;-1,-1,0;4.4887,7.7566,0;0,-1,0;4.9887,6.8906,0;1.7321,3.0104,0;0,3.0104,0;.866,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;3.9094,4.7662,0;2.6092,7.0181,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.607,4.013,0;1.3057,6.2668,0;-2,-1.5,0;-2,-.5,0;-2.5,-1,0;4.4217,8.8727,0;3.5556,8.3727,0;3.7387,9.0557,0;1,-.5,0;1,-1.5,0;1.5,-1,0;5.0556,5.7746,0;5.9217,6.2746,0;5.7387,5.5916,0;-1,-.5,0;-1,-1.5,0;4.0556,7.5066,0;4.9217,8.0066,0;0,-1.5,0;5.4217,7.1406,0;2.1651,3.2604,0;-.433,3.2604,0;.433,4.7604,0;

Duplicates CHEMBL110909_s0_p0_t0;CHEMBL320199_m1_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110909_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110909_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110909_s0_p0_t0.sdf

Formula	C₂₁H₂₉N₃
MW	323.48
InChIKey	CSOJBDHYOONOPF-JKZKCNJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.7
logP	6.4181
PSA	47.91
MR	106.939
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.01409
PM7_Total_Energy_ev	-3529.44381
PM7_Electronic_Energy_ev	-28141.21133
PM7_Dipole_Debye	3.61694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.425
PM7_LUMO_Energy_ev	0.007
PM7_COSMO_Area_square_ang	391.53
PM7_COSMO_Volue_cubic_ang	438.36
PM7_Electron_Affinity_ev	-0.007
PM7_Ionization_Energy_ev	8.425
PM7_Energy_Gap_ev	8.432
PM7_Global_Hardness_ev	4.216
PM7_Global_Softness_ev	0.23719165085388993
PM7_Chemical_Potential_ev	-4.209
PM7_Electronigativity_ev	4.209
PM7_Back_Donation_Energy_ev	-1.054
PM7_Electrophilicity_ev	2.1010058111954457
OPENEYE_Name	1,3-bis[4-[(1~{R})-1-methylpropyl]phenyl]guanidine
SMILES	c1cc(ccc1C(C)CC)NC(=N)Nc2ccc(cc2)C(C)CC
Canonical_SMILES	CC[C@H](c1ccc(cc1)N/C(=N)/Nc1ccc(cc1)[C@@H](CC)C)C
InChI	1/C21H29N3/c1-5-15(3)17-7-11-19(12-8-17)23-21(22)24-20-13-9-18(10-14-20)16(4)6-2/h7-16H,5-6H2,1-4H3,(H3,22,23,24)/f/h22-24H
InChI_3D	1S/C21H29N3/c1-5-15(3)17-7-11-19(12-8-17)23-21(22)24-20-13-9-18(10-14-20)16(4)6-2/h7-16H,5-6H2,1-4H3,(H3,22,23,24)/t15-,16-/m1/s1
AuxInfo	1/1/N:14,15,16,17,18,19,1,2,3,4,5,6,7,8,20,21,9,10,11,12,13,22,23,24/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(23,24)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;;s14;s15;s9s16s18;s10s17s19;d13;s11s13;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;3.476,5.0156,0;2.6085,6.5181,0;-.8675,1.5027,0;.8675,1.5027,0;2.6055,4.513,0;1.738,6.0155,0;;3.4731,6.0156,0;0,2.0104,0;1.7321,5.0104,0;.866,3.5104,0;-2,-1,0;3.9887,8.6227,0;1,-1,0;5.4887,6.0246,0;-1,-1,0;4.4887,7.7566,0;0,-1,0;4.9887,6.8906,0;1.7321,3.0104,0;0,3.0104,0;.866,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;3.9094,4.7662,0;2.6092,7.0181,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.607,4.013,0;1.3057,6.2668,0;-2,-1.5,0;-2,-.5,0;-2.5,-1,0;4.4217,8.8727,0;3.5556,8.3727,0;3.7387,9.0557,0;1,-.5,0;1,-1.5,0;1.5,-1,0;5.0556,5.7746,0;5.9217,6.2746,0;5.7387,5.5916,0;-1,-.5,0;-1,-1.5,0;4.0556,7.5066,0;4.9217,8.0066,0;0,-1.5,0;5.4217,7.1406,0;2.1651,3.2604,0;-.433,3.2604,0;.433,4.7604,0;
Duplicates	CHEMBL110909_s0_p0_t0;CHEMBL320199_m1_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110909_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110909_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110909_s0_p0_t0.sdf