CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109535_s0_p7 (10245)

Formula C₂₅H₃₀N₄O

MW 402.54

InChIKey GQMKJIVMMQHGLX-LAUPWXGENA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 6.2393

PSA 97.75

MR 129.921

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 332.77861

PM7_Total_Energy_ev -4502.23532

PM7_Electronic_Energy_ev -38747.59404

PM7_Dipole_Debye 11.4013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.432

PM7_LUMO_Energy_ev -6.349

PM7_COSMO_Area_square_ang 444.58

PM7_COSMO_Volue_cubic_ang 503.37

PM7_Electron_Affinity_ev 6.349

PM7_Ionization_Energy_ev 13.432

PM7_Energy_Gap_ev 7.083

PM7_Global_Hardness_ev 3.5415

PM7_Global_Softness_ev 0.2823662289990117

PM7_Chemical_Potential_ev -9.8905

PM7_Electronigativity_ev 9.8905

PM7_Back_Donation_Energy_ev -0.885375

PM7_Electrophilicity_ev 13.810813250035295

OPENEYE_Name [amino-[6-[[(1~{R})-1-isobutyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl]carbamoyl]-2-naphthyl]methylene]ammonium

SMILES c1cc(cc2c1cc(cc2)C(=O)Nc3ccc4c(c3)C([NH2+]CC4)CC(C)C)C(=[NH2+])N

Canonical_SMILES CC(C[C@H]1[NH2+]CCc2c1cc(cc2)NC(=O)c1ccc2c(c1)ccc(c2)C(=[NH2])N)C

InChI 1/C25H28N4O/c1-15(2)11-23-22-14-21(8-7-16(22)9-10-28-23)29-25(30)20-6-4-17-12-19(24(26)27)5-3-18(17)13-20/h3-8,12-15,23,28H,9-11H2,1-2H3,(H3,26,27)(H,29,30)/p+2/fC25H30N4O/h28-29H,26-27H2/q+2

InChI_3D 1S/C25H29N4O/c1-15(2)11-23-22-14-21(8-7-16(22)9-10-28-23)29-25(30)20-6-4-17-12-19(24(26)27)5-3-18(17)13-20/h3-8,12-15,23,28H,9-11,26-27H2,1-2H3,(H,29,30)/p+1/t23-/m1/s1

AuxInfo 1/1/N:22,23,1,2,3,4,5,6,19,20,24,7,8,9,25,14,10,11,12,13,16,15,21,17,18,26,28,27,29,30/E:(1,2)(26,27)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;;s2s7;s1s8d10;s3d7;s4d8;s5;s9d14;s6d9;s12;s13;s14;s19;s15;;;s21;s22s23s24;d17;s20s21;s17;s16s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s27;s28;s28;s29;s26;s27;/rC:-5.2035,.9872,0;-3.4741,3.0052,0;-6.073,1.4922,0;-2.6015,2.5069,0;.8707,-.4993,0;;-5.21,2.9985,0;-3.4702,.9939,0;.8707,1.5185,0;-4.3392,2.5035,0;-4.3372,1.4978,0;-6.0763,2.4979,0;-2.5995,1.5012,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;-6.9432,2.9963,0;-1.732,1.0038,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;2.0968,3.6883,0;.6882,3.814,0;1.9711,2.2797,0;1.3296,3.0468,0;-7.8083,2.4947,0;3.4848,1.0014,0;-6.945,3.9963,0;-.8675,1.5063,0;-1.7291,.0038,0;-5.2019,.4872,0;-3.4758,3.5052,0;-6.506,1.242,0;-2.1693,2.7584,0;.8712,-.9993,0;-.4326,-.2506,0;-5.2118,3.4985,0;-3.4699,.4939,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;1.7761,4.0719,0;2.4175,3.3047,0;2.4804,4.009,0;1.0717,4.1347,0;.3046,3.4933,0;.3674,4.1976,0;1.5875,1.9589,0;2.3546,2.6004,0;.946,2.7261,0;-8.2418,2.744,0;3.6585,1.4703,0;-6.5125,4.2471,0;-7.3785,4.2455,0;-.869,2.0063,0;-7.8074,1.9947,0;3.9768,.9121,0;

Duplicates CHEMBL109535_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109535_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109535_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109535_s0_p7.sdf

Formula	C₂₅H₃₀N₄O
MW	402.54
InChIKey	GQMKJIVMMQHGLX-LAUPWXGENA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	6.2393
PSA	97.75
MR	129.921
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	332.77861
PM7_Total_Energy_ev	-4502.23532
PM7_Electronic_Energy_ev	-38747.59404
PM7_Dipole_Debye	11.4013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.432
PM7_LUMO_Energy_ev	-6.349
PM7_COSMO_Area_square_ang	444.58
PM7_COSMO_Volue_cubic_ang	503.37
PM7_Electron_Affinity_ev	6.349
PM7_Ionization_Energy_ev	13.432
PM7_Energy_Gap_ev	7.083
PM7_Global_Hardness_ev	3.5415
PM7_Global_Softness_ev	0.2823662289990117
PM7_Chemical_Potential_ev	-9.8905
PM7_Electronigativity_ev	9.8905
PM7_Back_Donation_Energy_ev	-0.885375
PM7_Electrophilicity_ev	13.810813250035295
OPENEYE_Name	[amino-[6-[[(1~{R})-1-isobutyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl]carbamoyl]-2-naphthyl]methylene]ammonium
SMILES	c1cc(cc2c1cc(cc2)C(=O)Nc3ccc4c(c3)C([NH2+]CC4)CC(C)C)C(=[NH2+])N
Canonical_SMILES	CC(C[C@H]1[NH2+]CCc2c1cc(cc2)NC(=O)c1ccc2c(c1)ccc(c2)C(=[NH2])N)C
InChI	1/C25H28N4O/c1-15(2)11-23-22-14-21(8-7-16(22)9-10-28-23)29-25(30)20-6-4-17-12-19(24(26)27)5-3-18(17)13-20/h3-8,12-15,23,28H,9-11H2,1-2H3,(H3,26,27)(H,29,30)/p+2/fC25H30N4O/h28-29H,26-27H2/q+2
InChI_3D	1S/C25H29N4O/c1-15(2)11-23-22-14-21(8-7-16(22)9-10-28-23)29-25(30)20-6-4-17-12-19(24(26)27)5-3-18(17)13-20/h3-8,12-15,23,28H,9-11,26-27H2,1-2H3,(H,29,30)/p+1/t23-/m1/s1
AuxInfo	1/1/N:22,23,1,2,3,4,5,6,19,20,24,7,8,9,25,14,10,11,12,13,16,15,21,17,18,26,28,27,29,30/E:(1,2)(26,27)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;;s2s7;s1s8d10;s3d7;s4d8;s5;s9d14;s6d9;s12;s13;s14;s19;s15;;;s21;s22s23s24;d17;s20s21;s17;s16s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s27;s28;s28;s29;s26;s27;/rC:-5.2035,.9872,0;-3.4741,3.0052,0;-6.073,1.4922,0;-2.6015,2.5069,0;.8707,-.4993,0;;-5.21,2.9985,0;-3.4702,.9939,0;.8707,1.5185,0;-4.3392,2.5035,0;-4.3372,1.4978,0;-6.0763,2.4979,0;-2.5995,1.5012,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;-6.9432,2.9963,0;-1.732,1.0038,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;2.0968,3.6883,0;.6882,3.814,0;1.9711,2.2797,0;1.3296,3.0468,0;-7.8083,2.4947,0;3.4848,1.0014,0;-6.945,3.9963,0;-.8675,1.5063,0;-1.7291,.0038,0;-5.2019,.4872,0;-3.4758,3.5052,0;-6.506,1.242,0;-2.1693,2.7584,0;.8712,-.9993,0;-.4326,-.2506,0;-5.2118,3.4985,0;-3.4699,.4939,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;1.7761,4.0719,0;2.4175,3.3047,0;2.4804,4.009,0;1.0717,4.1347,0;.3046,3.4933,0;.3674,4.1976,0;1.5875,1.9589,0;2.3546,2.6004,0;.946,2.7261,0;-8.2418,2.744,0;3.6585,1.4703,0;-6.5125,4.2471,0;-7.3785,4.2455,0;-.869,2.0063,0;-7.8074,1.9947,0;3.9768,.9121,0;
Duplicates	CHEMBL109535_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109535_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109535_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109535_s0_p7.sdf