CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02473_s0_p7 (2745)

Formula C₂₄H₂₅N₄O

MW 385.49

InChIKey XRHANBWAKSYPEN-GTKCBPRPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 4.9002

PSA 93.5

MR 124.446

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 183.61377

PM7_Total_Energy_ev -4318.99785

PM7_Electronic_Energy_ev -35585.91907

PM7_Dipole_Debye 35.29545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.52

PM7_LUMO_Energy_ev -4.951

PM7_COSMO_Area_square_ang 420.25

PM7_COSMO_Volue_cubic_ang 469.86

PM7_Electron_Affinity_ev 4.951

PM7_Ionization_Energy_ev 10.52

PM7_Energy_Gap_ev 5.569

PM7_Global_Hardness_ev 2.7845

PM7_Global_Softness_ev 0.3591309032142216

PM7_Chemical_Potential_ev -7.7355

PM7_Electronigativity_ev 7.7355

PM7_Back_Donation_Energy_ev -0.696125

PM7_Electrophilicity_ev 10.744830355539595

OPENEYE_Name [amino-[6-[(1-isopropyl-3,4-dihydroisoquinolin-7-yl)carbamoyl]-2-naphthyl]methylene]ammonium

SMILES c1cc(cc2c1cc(cc2)C(=O)Nc3ccc4c(c3)C(=NCC4)C(C)C)C(=[NH2+])N

Canonical_SMILES O=C(c1ccc2c(c1)ccc(c2)C(=[NH2])N)Nc1ccc2c(c1)C(=NCC2)C(C)C

InChI 1/C24H24N4O/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/h3-8,11-14H,9-10H2,1-2H3,(H3,25,26)(H,28,29)/p+1/fC24H25N4O/h28H,25-26H2/q+1

InChI_3D 1S/C24H25N4O/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/h3-8,11-14H,9-10,25-26H2,1-2H3,(H,28,29)

AuxInfo 1/1/N:22,23,1,2,3,4,5,6,20,21,7,8,9,24,15,10,11,13,14,16,12,17,18,19,26,27,25,28,29/E:(1,2)(25,26)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;;s2s7;s1s8d10;s9;s3d7;s4d8;s5d12;s6d9;s12;s13;s14;s15;s20;;;s17s22s23;d17s21;d18;s18;s16s19;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s26;s27;s27;s28;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;1.7414,1.0089,0;-6.0763,2.4979,0;-2.5995,1.5012,0;1.7371,0,0;0,1.0089,0;2.6125,1.5125,0;-6.9432,2.9963,0;-1.732,1.0038,0;2.6039,-.5053,0;3.4805,-.0073,0;1.6154,2.5154,0;3.6154,2.5096,0;2.6154,2.5125,0;3.4848,1.0014,0;-7.8083,2.4947,0;-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;1.614,2.0154,0;1.1154,2.5169,0;1.6169,3.0154,0;3.6169,3.0096,0;3.614,2.0096,0;4.1154,2.5081,0;2.6169,3.0125,0;-8.2418,2.744,0;-6.5125,4.2471,0;-7.3785,4.2455,0;-.869,2.0063,0;-7.8074,1.9947,0;

Duplicates DB02473_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02473_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02473_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02473_s0_p7.sdf

Formula	C₂₄H₂₅N₄O
MW	385.49
InChIKey	XRHANBWAKSYPEN-GTKCBPRPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	4.9002
PSA	93.5
MR	124.446
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	183.61377
PM7_Total_Energy_ev	-4318.99785
PM7_Electronic_Energy_ev	-35585.91907
PM7_Dipole_Debye	35.29545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.52
PM7_LUMO_Energy_ev	-4.951
PM7_COSMO_Area_square_ang	420.25
PM7_COSMO_Volue_cubic_ang	469.86
PM7_Electron_Affinity_ev	4.951
PM7_Ionization_Energy_ev	10.52
PM7_Energy_Gap_ev	5.569
PM7_Global_Hardness_ev	2.7845
PM7_Global_Softness_ev	0.3591309032142216
PM7_Chemical_Potential_ev	-7.7355
PM7_Electronigativity_ev	7.7355
PM7_Back_Donation_Energy_ev	-0.696125
PM7_Electrophilicity_ev	10.744830355539595
OPENEYE_Name	[amino-[6-[(1-isopropyl-3,4-dihydroisoquinolin-7-yl)carbamoyl]-2-naphthyl]methylene]ammonium
SMILES	c1cc(cc2c1cc(cc2)C(=O)Nc3ccc4c(c3)C(=NCC4)C(C)C)C(=[NH2+])N
Canonical_SMILES	O=C(c1ccc2c(c1)ccc(c2)C(=[NH2])N)Nc1ccc2c(c1)C(=NCC2)C(C)C
InChI	1/C24H24N4O/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/h3-8,11-14H,9-10H2,1-2H3,(H3,25,26)(H,28,29)/p+1/fC24H25N4O/h28H,25-26H2/q+1
InChI_3D	1S/C24H25N4O/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/h3-8,11-14H,9-10,25-26H2,1-2H3,(H,28,29)
AuxInfo	1/1/N:22,23,1,2,3,4,5,6,20,21,7,8,9,24,15,10,11,13,14,16,12,17,18,19,26,27,25,28,29/E:(1,2)(25,26)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;;s2s7;s1s8d10;s9;s3d7;s4d8;s5d12;s6d9;s12;s13;s14;s15;s20;;;s17s22s23;d17s21;d18;s18;s16s19;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s26;s27;s27;s28;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;1.7414,1.0089,0;-6.0763,2.4979,0;-2.5995,1.5012,0;1.7371,0,0;0,1.0089,0;2.6125,1.5125,0;-6.9432,2.9963,0;-1.732,1.0038,0;2.6039,-.5053,0;3.4805,-.0073,0;1.6154,2.5154,0;3.6154,2.5096,0;2.6154,2.5125,0;3.4848,1.0014,0;-7.8083,2.4947,0;-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;1.614,2.0154,0;1.1154,2.5169,0;1.6169,3.0154,0;3.6169,3.0096,0;3.614,2.0096,0;4.1154,2.5081,0;2.6169,3.0125,0;-8.2418,2.744,0;-6.5125,4.2471,0;-7.3785,4.2455,0;-.869,2.0063,0;-7.8074,1.9947,0;
Duplicates	DB02473_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02473_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02473_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02473_s0_p7.sdf