CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109210_p7_t0 (9885)

Formula C₂₁H₃₀N₃

MW 324.49

InChIKey XDEXLYGQRYSUON-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 10

Unbranched_Chain 4

Chiral_Centers 0

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 5.84

logP 6.2905

PSA 50.08

MR 107.902

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.0538

PM7_Total_Energy_ev -3537.47573

PM7_Electronic_Energy_ev -27714.65322

PM7_Dipole_Debye 5.09696

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.149

PM7_LUMO_Energy_ev -4.356

PM7_COSMO_Area_square_ang 408.47

PM7_COSMO_Volue_cubic_ang 437.45

PM7_Electron_Affinity_ev 4.356

PM7_Ionization_Energy_ev 12.149

PM7_Energy_Gap_ev 7.793

PM7_Global_Hardness_ev 3.8965

PM7_Global_Softness_ev 0.25664057487488773

PM7_Chemical_Potential_ev -8.2525

PM7_Electronigativity_ev 8.2525

PM7_Back_Donation_Energy_ev -0.974125

PM7_Electrophilicity_ev 8.739093577569614

OPENEYE_Name bis(4-butylanilino)methyleneammonium

SMILES c1cc(ccc1CCCC)NC(=[NH2+])Nc2ccc(cc2)CCCC

Canonical_SMILES CCCCc1ccc(cc1)NC(=[NH2])Nc1ccc(cc1)CCCC

InChI 1/C21H29N3/c1-3-5-7-17-9-13-19(14-10-17)23-21(22)24-20-15-11-18(12-16-20)8-6-4-2/h9-16H,3-8H2,1-2H3,(H3,22,23,24)/p+1/fC21H30N3/h23-24H,22H2/q+1

InChI_3D 1S/C21H30N3/c1-3-5-7-17-9-13-19(14-10-17)23-21(22)24-20-15-11-18(12-16-20)8-6-4-2/h9-16,23-24H,3-8,22H2,1-2H3

AuxInfo 1/1/N:14,15,18,19,20,21,16,17,1,2,3,4,5,6,7,8,9,10,11,12,13,22,23,24/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:54nCCCCCCCCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s9;s10;s14;s15;s16s18;s17s19;d13;s11s13;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-4.1255,6.1406,0;-3.258,7.6431,0;-.8675,1.5027,0;.8675,1.5027,0;-3.255,5.638,0;-2.3875,7.1405,0;;-4.1226,7.1406,0;0,2.0104,0;-2.3816,6.1354,0;-.866,4.2604,0;-3,-1.75,0;-7.5867,9.1406,0;0,-1.75,0;-4.9887,7.6406,0;-2,-1.75,0;-6.7207,8.6406,0;-1,-1.75,0;-5.8547,8.1406,0;-1.7321,3.7604,0;0,3.7604,0;-.866,5.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-4.5589,5.8912,0;-3.2588,8.1431,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2565,5.138,0;-1.9552,7.3918,0;-3,-2.25,0;-3,-1.25,0;-3.5,-1.75,0;-7.3367,9.5736,0;-7.8367,8.7076,0;-8.0197,9.3906,0;0,-2.25,0;.5,-1.75,0;-4.7387,8.0736,0;-5.2387,7.2076,0;-2,-1.25,0;-2,-2.25,0;-6.9707,8.2076,0;-6.4707,9.0736,0;-1,-2.25,0;-1,-1.25,0;-5.6047,8.5736,0;-6.1047,7.7076,0;-2.1651,4.0104,0;.433,4.0104,0;-.433,5.5104,0;-1.7321,3.2604,0;

Duplicates CHEMBL109210_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109210_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109210_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109210_p7_t0.sdf

Formula	C₂₁H₃₀N₃
MW	324.49
InChIKey	XDEXLYGQRYSUON-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	10
Unbranched_Chain	4
Chiral_Centers	0
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	5.84
logP	6.2905
PSA	50.08
MR	107.902
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.0538
PM7_Total_Energy_ev	-3537.47573
PM7_Electronic_Energy_ev	-27714.65322
PM7_Dipole_Debye	5.09696
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.149
PM7_LUMO_Energy_ev	-4.356
PM7_COSMO_Area_square_ang	408.47
PM7_COSMO_Volue_cubic_ang	437.45
PM7_Electron_Affinity_ev	4.356
PM7_Ionization_Energy_ev	12.149
PM7_Energy_Gap_ev	7.793
PM7_Global_Hardness_ev	3.8965
PM7_Global_Softness_ev	0.25664057487488773
PM7_Chemical_Potential_ev	-8.2525
PM7_Electronigativity_ev	8.2525
PM7_Back_Donation_Energy_ev	-0.974125
PM7_Electrophilicity_ev	8.739093577569614
OPENEYE_Name	bis(4-butylanilino)methyleneammonium
SMILES	c1cc(ccc1CCCC)NC(=[NH2+])Nc2ccc(cc2)CCCC
Canonical_SMILES	CCCCc1ccc(cc1)NC(=[NH2])Nc1ccc(cc1)CCCC
InChI	1/C21H29N3/c1-3-5-7-17-9-13-19(14-10-17)23-21(22)24-20-15-11-18(12-16-20)8-6-4-2/h9-16H,3-8H2,1-2H3,(H3,22,23,24)/p+1/fC21H30N3/h23-24H,22H2/q+1
InChI_3D	1S/C21H30N3/c1-3-5-7-17-9-13-19(14-10-17)23-21(22)24-20-15-11-18(12-16-20)8-6-4-2/h9-16,23-24H,3-8,22H2,1-2H3
AuxInfo	1/1/N:14,15,18,19,20,21,16,17,1,2,3,4,5,6,7,8,9,10,11,12,13,22,23,24/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:54nCCCCCCCCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s9;s10;s14;s15;s16s18;s17s19;d13;s11s13;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-4.1255,6.1406,0;-3.258,7.6431,0;-.8675,1.5027,0;.8675,1.5027,0;-3.255,5.638,0;-2.3875,7.1405,0;;-4.1226,7.1406,0;0,2.0104,0;-2.3816,6.1354,0;-.866,4.2604,0;-3,-1.75,0;-7.5867,9.1406,0;0,-1.75,0;-4.9887,7.6406,0;-2,-1.75,0;-6.7207,8.6406,0;-1,-1.75,0;-5.8547,8.1406,0;-1.7321,3.7604,0;0,3.7604,0;-.866,5.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-4.5589,5.8912,0;-3.2588,8.1431,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2565,5.138,0;-1.9552,7.3918,0;-3,-2.25,0;-3,-1.25,0;-3.5,-1.75,0;-7.3367,9.5736,0;-7.8367,8.7076,0;-8.0197,9.3906,0;0,-2.25,0;.5,-1.75,0;-4.7387,8.0736,0;-5.2387,7.2076,0;-2,-1.25,0;-2,-2.25,0;-6.9707,8.2076,0;-6.4707,9.0736,0;-1,-2.25,0;-1,-1.25,0;-5.6047,8.5736,0;-6.1047,7.7076,0;-2.1651,4.0104,0;.433,4.0104,0;-.433,5.5104,0;-1.7321,3.2604,0;
Duplicates	CHEMBL109210_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109210_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109210_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109210_p7_t0.sdf