CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02705_s0_p7 (2984)

Formula C₂₄H₂₈N₄O

MW 388.51

InChIKey DARQQJKHXPXSRO-HMMVLJOWNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 5

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 3.17

logP 5.8492

PSA 97.75

MR 125.114

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 338.29461

PM7_Total_Energy_ev -4352.24769

PM7_Electronic_Energy_ev -36814.60482

PM7_Dipole_Debye 11.20526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.445

PM7_LUMO_Energy_ev -6.357

PM7_COSMO_Area_square_ang 423.11

PM7_COSMO_Volue_cubic_ang 481.61

PM7_Electron_Affinity_ev 6.357

PM7_Ionization_Energy_ev 13.445

PM7_Energy_Gap_ev 7.088

PM7_Global_Hardness_ev 3.544

PM7_Global_Softness_ev 0.28216704288939054

PM7_Chemical_Potential_ev -9.901

PM7_Electronigativity_ev 9.901

PM7_Back_Donation_Energy_ev -0.886

PM7_Electrophilicity_ev 13.830389531602709

OPENEYE_Name [amino-[6-[[(1~{S})-1-isopropyl-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)C(C)C)C(=[NH2+])N

Canonical_SMILES O=C(c1ccc2c(c1)ccc(c2)C(=[NH2])N)Nc1ccc2c(c1)[C@@H]([NH2+]CC2)C(C)C

InChI 1/C24H26N4O/c1-14(2)22-21-13-20(8-7-15(21)9-10-27-22)28-24(29)19-6-4-16-11-18(23(25)26)5-3-17(16)12-19/h3-8,11-14,22,27H,9-10H2,1-2H3,(H3,25,26)(H,28,29)/p+2/fC24H28N4O/h27-28H,25-26H2/q+2

InChI_3D 1S/C24H27N4O/c1-14(2)22-21-13-20(8-7-15(21)9-10-27-22)28-24(29)19-6-4-16-11-18(23(25)26)5-3-17(16)12-19/h3-8,11-14,22,27H,9-10,25-26H2,1-2H3,(H,28,29)/p+1/t22-/m0/s1

AuxInfo 1/1/N:22,23,1,2,3,4,5,6,19,20,7,8,9,24,14,10,11,12,13,16,15,21,17,18,25,27,26,28,29/E:(1,2)(25,26)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;;s2s7;s1s8d10;s3d7;s4d8;s5;s9d14;s6d9;s12;s13;s14;s19;s15;;;s21s22s23;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;s25;s26;s27;s27;s28;s25;s26;/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;2.2571,3.4965,0;.8485,3.6222,0;1.49,2.855,0;-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;1.9364,3.8801,0;2.5779,3.1129,0;2.6407,3.8172,0;.4649,3.3015,0;1.2321,3.9429,0;.5278,4.0058,0;1.1064,2.5343,0;-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 DB02705_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02705_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02705_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02705_s0_p7.sdf

Formula	C₂₄H₂₈N₄O
MW	388.51
InChIKey	DARQQJKHXPXSRO-HMMVLJOWNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	5
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	3.17
logP	5.8492
PSA	97.75
MR	125.114
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	338.29461
PM7_Total_Energy_ev	-4352.24769
PM7_Electronic_Energy_ev	-36814.60482
PM7_Dipole_Debye	11.20526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.445
PM7_LUMO_Energy_ev	-6.357
PM7_COSMO_Area_square_ang	423.11
PM7_COSMO_Volue_cubic_ang	481.61
PM7_Electron_Affinity_ev	6.357
PM7_Ionization_Energy_ev	13.445
PM7_Energy_Gap_ev	7.088
PM7_Global_Hardness_ev	3.544
PM7_Global_Softness_ev	0.28216704288939054
PM7_Chemical_Potential_ev	-9.901
PM7_Electronigativity_ev	9.901
PM7_Back_Donation_Energy_ev	-0.886
PM7_Electrophilicity_ev	13.830389531602709
OPENEYE_Name	[amino-[6-[[(1~{S})-1-isopropyl-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)C(C)C)C(=[NH2+])N
Canonical_SMILES	O=C(c1ccc2c(c1)ccc(c2)C(=[NH2])N)Nc1ccc2c(c1)[C@@H]([NH2+]CC2)C(C)C
InChI	1/C24H26N4O/c1-14(2)22-21-13-20(8-7-15(21)9-10-27-22)28-24(29)19-6-4-16-11-18(23(25)26)5-3-17(16)12-19/h3-8,11-14,22,27H,9-10H2,1-2H3,(H3,25,26)(H,28,29)/p+2/fC24H28N4O/h27-28H,25-26H2/q+2
InChI_3D	1S/C24H27N4O/c1-14(2)22-21-13-20(8-7-15(21)9-10-27-22)28-24(29)19-6-4-16-11-18(23(25)26)5-3-17(16)12-19/h3-8,11-14,22,27H,9-10,25-26H2,1-2H3,(H,28,29)/p+1/t22-/m0/s1
AuxInfo	1/1/N:22,23,1,2,3,4,5,6,19,20,7,8,9,24,14,10,11,12,13,16,15,21,17,18,25,27,26,28,29/E:(1,2)(25,26)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;;s2s7;s1s8d10;s3d7;s4d8;s5;s9d14;s6d9;s12;s13;s14;s19;s15;;;s21s22s23;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;s25;s26;s27;s27;s28;s25;s26;/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;2.2571,3.4965,0;.8485,3.6222,0;1.49,2.855,0;-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;1.9364,3.8801,0;2.5779,3.1129,0;2.6407,3.8172,0;.4649,3.3015,0;1.2321,3.9429,0;.5278,4.0058,0;1.1064,2.5343,0;-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	DB02705_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02705_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02705_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02705_s0_p7.sdf