CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110909_s0_p7_t0 (11811)

Formula C₂₁H₃₀N₃

MW 324.49

InChIKey CSOJBDHYOONOPF-TZKQOZICNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.7

logP 6.6323

PSA 50.08

MR 107.902

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.55742

PM7_Total_Energy_ev -3537.43516

PM7_Electronic_Energy_ev -28732.12153

PM7_Dipole_Debye 3.13375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.098

PM7_LUMO_Energy_ev -4.305

PM7_COSMO_Area_square_ang 391.22

PM7_COSMO_Volue_cubic_ang 442.43

PM7_Electron_Affinity_ev 4.305

PM7_Ionization_Energy_ev 12.098

PM7_Energy_Gap_ev 7.793

PM7_Global_Hardness_ev 3.8965

PM7_Global_Softness_ev 0.25664057487488773

PM7_Chemical_Potential_ev -8.2015

PM7_Electronigativity_ev 8.2015

PM7_Back_Donation_Energy_ev -0.974125

PM7_Electrophilicity_ev 8.631413095085334

OPENEYE_Name bis[4-[(1~{R})-1-methylpropyl]anilino]methyleneammonium

SMILES c1cc(ccc1C(C)CC)NC(=[NH2+])Nc2ccc(cc2)C(C)CC

Canonical_SMILES CC[C@H](c1ccc(cc1)NC(=[NH2])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)/p+1/fC21H30N3/h23-24H,22H2/q+1

InChI_3D 1S/C21H30N3/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/h7-16,23-24H,5-6,22H2,1-4H3/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:54cCCCCCCCCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-3.476,5.7656,0;-2.6085,7.2681,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6055,5.263,0;-1.738,6.7655,0;;-3.4731,6.7656,0;0,2.0104,0;-1.7321,5.7604,0;-.866,4.2604,0;-2,-1,0;-3.9887,9.3726,0;1,-1,0;-5.4887,6.7746,0;-1,-1,0;-4.4887,8.5066,0;0,-1,0;-4.9887,7.6406,0;-1.7321,3.7604,0;0,3.7604,0;-.866,5.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-3.9094,5.5162,0;-2.6092,7.7681,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.607,4.763,0;-1.3057,7.0168,0;-2,-1.5,0;-2,-.5,0;-2.5,-1,0;-4.4217,9.6226,0;-3.5556,9.1226,0;-3.7387,9.8057,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-5.9217,7.0246,0;-5.0556,6.5246,0;-5.7387,6.3416,0;-1,-.5,0;-1,-1.5,0;-4.9217,8.7566,0;-4.0556,8.2566,0;0,-1.5,0;-5.4217,7.8906,0;-2.1651,4.0104,0;.433,4.0104,0;-.433,5.5104,0;-1.7321,3.2604,0;

Duplicates CHEMBL110909_s0_p7_t0;CHEMBL320199_m1_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110909_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110909_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110909_s0_p7_t0.sdf

Formula	C₂₁H₃₀N₃
MW	324.49
InChIKey	CSOJBDHYOONOPF-TZKQOZICNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.7
logP	6.6323
PSA	50.08
MR	107.902
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.55742
PM7_Total_Energy_ev	-3537.43516
PM7_Electronic_Energy_ev	-28732.12153
PM7_Dipole_Debye	3.13375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.098
PM7_LUMO_Energy_ev	-4.305
PM7_COSMO_Area_square_ang	391.22
PM7_COSMO_Volue_cubic_ang	442.43
PM7_Electron_Affinity_ev	4.305
PM7_Ionization_Energy_ev	12.098
PM7_Energy_Gap_ev	7.793
PM7_Global_Hardness_ev	3.8965
PM7_Global_Softness_ev	0.25664057487488773
PM7_Chemical_Potential_ev	-8.2015
PM7_Electronigativity_ev	8.2015
PM7_Back_Donation_Energy_ev	-0.974125
PM7_Electrophilicity_ev	8.631413095085334
OPENEYE_Name	bis[4-[(1~{R})-1-methylpropyl]anilino]methyleneammonium
SMILES	c1cc(ccc1C(C)CC)NC(=[NH2+])Nc2ccc(cc2)C(C)CC
Canonical_SMILES	CC[C@H](c1ccc(cc1)NC(=[NH2])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)/p+1/fC21H30N3/h23-24H,22H2/q+1
InChI_3D	1S/C21H30N3/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/h7-16,23-24H,5-6,22H2,1-4H3/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:54cCCCCCCCCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-3.476,5.7656,0;-2.6085,7.2681,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6055,5.263,0;-1.738,6.7655,0;;-3.4731,6.7656,0;0,2.0104,0;-1.7321,5.7604,0;-.866,4.2604,0;-2,-1,0;-3.9887,9.3726,0;1,-1,0;-5.4887,6.7746,0;-1,-1,0;-4.4887,8.5066,0;0,-1,0;-4.9887,7.6406,0;-1.7321,3.7604,0;0,3.7604,0;-.866,5.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-3.9094,5.5162,0;-2.6092,7.7681,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.607,4.763,0;-1.3057,7.0168,0;-2,-1.5,0;-2,-.5,0;-2.5,-1,0;-4.4217,9.6226,0;-3.5556,9.1226,0;-3.7387,9.8057,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-5.9217,7.0246,0;-5.0556,6.5246,0;-5.7387,6.3416,0;-1,-.5,0;-1,-1.5,0;-4.9217,8.7566,0;-4.0556,8.2566,0;0,-1.5,0;-5.4217,7.8906,0;-2.1651,4.0104,0;.433,4.0104,0;-.433,5.5104,0;-1.7321,3.2604,0;
Duplicates	CHEMBL110909_s0_p7_t0;CHEMBL320199_m1_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110909_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110909_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110909_s0_p7_t0.sdf