CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07993 (7505)

Formula C₂₀H₁₈N₄

MW 314.39

InChIKey LPQUIIHPUGDHJK-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 5.0784

PSA 66.73

MR 99.7268

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.19179

PM7_Total_Energy_ev -3443.17569

PM7_Electronic_Energy_ev -25733.0377

PM7_Dipole_Debye 2.11233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.95

PM7_LUMO_Energy_ev -0.457

PM7_COSMO_Area_square_ang 352.54

PM7_COSMO_Volue_cubic_ang 382.91

PM7_Electron_Affinity_ev 0.457

PM7_Ionization_Energy_ev 7.95

PM7_Energy_Gap_ev 7.493

PM7_Global_Hardness_ev 3.7465

PM7_Global_Softness_ev 0.2669157880688643

PM7_Chemical_Potential_ev -4.2035

PM7_Electronigativity_ev 4.2035

PM7_Back_Donation_Energy_ev -0.936625

PM7_Electrophilicity_ev 2.358122547711197

OPENEYE_Name ~{N}3-[[3-(1~{H}-indol-6-yl)phenyl]methyl]pyridine-2,3-diamine

SMILES c1cc(cc(c1)CNc2cccnc2N)c3ccc4cc[nH]c4c3

Canonical_SMILES Nc1ncccc1NCc1cccc(c1)c1ccc2c(c1)[nH]cc2

InChI 1/C20H18N4/c21-20-18(5-2-9-23-20)24-13-14-3-1-4-16(11-14)17-7-6-15-8-10-22-19(15)12-17/h1-12,22,24H,13H2,(H2,21,23)/f/h21H2

InChI_3D 1S/C20H18N4/c21-20-18(5-2-9-23-20)24-13-14-3-1-4-16(11-14)17-7-6-15-8-10-22-19(15)12-17/h1-12,22,24H,13H2,(H2,21,23)

AuxInfo 1/1/N:1,2,6,4,7,3,5,8,11,12,9,10,20,16,13,14,15,18,17,19,23,22,21,24/F:m/rA:42nCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHH/rB:;;d1;d3;s1;d2;;;;s2;d8;s3s8;s4d9;s5d10s14;d6s9;s10d13;s7;d18;s16;d11s19;s12s17;s19;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s22;s23;s23;s24;/rC:-2.6025,1.4956,0;.8483,5.5212,0;.868,-.4978,0;-1.7328,1.0019,0;;-2.6069,2.5008,0;-.0177,5.0212,0;2.6938,-.3125,0;-.8719,2.5084,0;.868,1.5138,0;.8454,6.5264,0;3.2858,.5023,0;1.736,-.0012,0;-.8675,1.5032,0;0,1.0058,0;-1.7417,3.0123,0;1.736,1.0058,0;-.8866,5.5161,0;-.8896,6.5213,0;-1.7461,4.0123,0;-.0236,7.0316,0;2.6938,1.3169,0;-1.7586,7.0162,0;-1.7505,5.0123,0;-3.034,1.2431,0;1.2817,5.2719,0;.8677,-.9978,0;-1.7306,.5019,0;-.4327,-.2506,0;-3.0417,2.7476,0;-.0162,4.5212,0;2.8483,-.788,0;-.4393,2.7591,0;.868,2.0138,0;1.2784,6.7764,0;3.7858,.5023,0;-2.2461,4.0101,0;-1.2461,4.0145,0;2.8483,1.7924,0;-1.7615,7.5162,0;-2.1901,6.7636,0;-2.1846,5.2604,0;

Duplicates DB07993

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07993.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07993.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07993.sdf

Formula	C₂₀H₁₈N₄
MW	314.39
InChIKey	LPQUIIHPUGDHJK-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	5.0784
PSA	66.73
MR	99.7268
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.19179
PM7_Total_Energy_ev	-3443.17569
PM7_Electronic_Energy_ev	-25733.0377
PM7_Dipole_Debye	2.11233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.95
PM7_LUMO_Energy_ev	-0.457
PM7_COSMO_Area_square_ang	352.54
PM7_COSMO_Volue_cubic_ang	382.91
PM7_Electron_Affinity_ev	0.457
PM7_Ionization_Energy_ev	7.95
PM7_Energy_Gap_ev	7.493
PM7_Global_Hardness_ev	3.7465
PM7_Global_Softness_ev	0.2669157880688643
PM7_Chemical_Potential_ev	-4.2035
PM7_Electronigativity_ev	4.2035
PM7_Back_Donation_Energy_ev	-0.936625
PM7_Electrophilicity_ev	2.358122547711197
OPENEYE_Name	~{N}3-[[3-(1~{H}-indol-6-yl)phenyl]methyl]pyridine-2,3-diamine
SMILES	c1cc(cc(c1)CNc2cccnc2N)c3ccc4cc[nH]c4c3
Canonical_SMILES	Nc1ncccc1NCc1cccc(c1)c1ccc2c(c1)[nH]cc2
InChI	1/C20H18N4/c21-20-18(5-2-9-23-20)24-13-14-3-1-4-16(11-14)17-7-6-15-8-10-22-19(15)12-17/h1-12,22,24H,13H2,(H2,21,23)/f/h21H2
InChI_3D	1S/C20H18N4/c21-20-18(5-2-9-23-20)24-13-14-3-1-4-16(11-14)17-7-6-15-8-10-22-19(15)12-17/h1-12,22,24H,13H2,(H2,21,23)
AuxInfo	1/1/N:1,2,6,4,7,3,5,8,11,12,9,10,20,16,13,14,15,18,17,19,23,22,21,24/F:m/rA:42nCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHH/rB:;;d1;d3;s1;d2;;;;s2;d8;s3s8;s4d9;s5d10s14;d6s9;s10d13;s7;d18;s16;d11s19;s12s17;s19;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s22;s23;s23;s24;/rC:-2.6025,1.4956,0;.8483,5.5212,0;.868,-.4978,0;-1.7328,1.0019,0;;-2.6069,2.5008,0;-.0177,5.0212,0;2.6938,-.3125,0;-.8719,2.5084,0;.868,1.5138,0;.8454,6.5264,0;3.2858,.5023,0;1.736,-.0012,0;-.8675,1.5032,0;0,1.0058,0;-1.7417,3.0123,0;1.736,1.0058,0;-.8866,5.5161,0;-.8896,6.5213,0;-1.7461,4.0123,0;-.0236,7.0316,0;2.6938,1.3169,0;-1.7586,7.0162,0;-1.7505,5.0123,0;-3.034,1.2431,0;1.2817,5.2719,0;.8677,-.9978,0;-1.7306,.5019,0;-.4327,-.2506,0;-3.0417,2.7476,0;-.0162,4.5212,0;2.8483,-.788,0;-.4393,2.7591,0;.868,2.0138,0;1.2784,6.7764,0;3.7858,.5023,0;-2.2461,4.0101,0;-1.2461,4.0145,0;2.8483,1.7924,0;-1.7615,7.5162,0;-2.1901,6.7636,0;-2.1846,5.2604,0;
Duplicates	DB07993
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07993.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07993.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07993.sdf