CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00751_s0_p0 (844)

Formula C₁₆H₁₅N₃

MW 249.31

InChIKey WHWZLSFABNNENI-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 2.6677

PSA 41.62

MR 83.4934

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.83268

PM7_Total_Energy_ev -2725.01532

PM7_Electronic_Energy_ev -20097.87125

PM7_Dipole_Debye 3.34809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.348

PM7_LUMO_Energy_ev 0.024

PM7_COSMO_Area_square_ang 263.77

PM7_COSMO_Volue_cubic_ang 297.77

PM7_Electron_Affinity_ev -0.024

PM7_Ionization_Energy_ev 8.348

PM7_Energy_Gap_ev 8.372

PM7_Global_Hardness_ev 4.186

PM7_Global_Softness_ev 0.23889154323936931

PM7_Chemical_Potential_ev -4.162

PM7_Electronigativity_ev 4.162

PM7_Back_Donation_Energy_ev -1.0465

PM7_Electrophilicity_ev 2.069068800764453

OPENEYE_Name (6~{R})-2,4-diazatetracyclo[12.4.0.0^{2,6}.0^{7,12}]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine

SMILES c1ccc2c(c1)Cc3ccccc3N4C2CN=C4N

Canonical_SMILES NC1=NC[C@@H]2N1c1ccccc1Cc1c2cccc1

InChI 1/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18)/f/h17H2

InChI_3D 1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18)/t15-/m0/s1

AuxInfo 1/1/N:1,3,2,4,5,7,6,8,14,15,9,11,10,12,16,13,19,17,18/F:m/rA:34cCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;s9s11;;s10s15;d13s15;s12s13s16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s19;s19;/rC:;.2106,.9832,0;-5.2231,-.0493,0;-5.4556,.9374,0;-.9569,-.3063,0;-.5358,1.6601,0;-4.251,-.3439,0;-4.7158,1.6295,0;-1.699,.364,0;-1.4885,1.3472,0;-3.518,.3523,0;-3.7505,1.339,0;-3.4366,3.0884,0;-2.6042,-.0764,0;-1.8112,3.0884,0;-2.1217,2.133,0;-2.624,3.6789,0;-3.1252,2.1291,0;-4.3876,3.3975,0;.3706,-.3357,0;.6865,1.1365,0;-5.5876,-.3916,0;-5.9342,1.0821,0;-1.0623,-.7951,0;-.4317,2.1492,0;-4.1357,-.8304,0;-4.8297,2.1163,0;-2.2901,-.4654,0;-2.9128,-.4698,0;-1.5612,3.5214,0;-1.3544,2.885,0;-2.3366,1.6815,0;-4.4915,3.8866,0;-4.7592,3.063,0;

Duplicates DB00751_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00751_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00751_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00751_s0_p0.sdf

Formula	C₁₆H₁₅N₃
MW	249.31
InChIKey	WHWZLSFABNNENI-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	2.6677
PSA	41.62
MR	83.4934
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.83268
PM7_Total_Energy_ev	-2725.01532
PM7_Electronic_Energy_ev	-20097.87125
PM7_Dipole_Debye	3.34809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.348
PM7_LUMO_Energy_ev	0.024
PM7_COSMO_Area_square_ang	263.77
PM7_COSMO_Volue_cubic_ang	297.77
PM7_Electron_Affinity_ev	-0.024
PM7_Ionization_Energy_ev	8.348
PM7_Energy_Gap_ev	8.372
PM7_Global_Hardness_ev	4.186
PM7_Global_Softness_ev	0.23889154323936931
PM7_Chemical_Potential_ev	-4.162
PM7_Electronigativity_ev	4.162
PM7_Back_Donation_Energy_ev	-1.0465
PM7_Electrophilicity_ev	2.069068800764453
OPENEYE_Name	(6~{R})-2,4-diazatetracyclo[12.4.0.0^{2,6}.0^{7,12}]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine
SMILES	c1ccc2c(c1)Cc3ccccc3N4C2CN=C4N
Canonical_SMILES	NC1=NC[C@@H]2N1c1ccccc1Cc1c2cccc1
InChI	1/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18)/f/h17H2
InChI_3D	1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18)/t15-/m0/s1
AuxInfo	1/1/N:1,3,2,4,5,7,6,8,14,15,9,11,10,12,16,13,19,17,18/F:m/rA:34cCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;s9s11;;s10s15;d13s15;s12s13s16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s19;s19;/rC:;.2106,.9832,0;-5.2231,-.0493,0;-5.4556,.9374,0;-.9569,-.3063,0;-.5358,1.6601,0;-4.251,-.3439,0;-4.7158,1.6295,0;-1.699,.364,0;-1.4885,1.3472,0;-3.518,.3523,0;-3.7505,1.339,0;-3.4366,3.0884,0;-2.6042,-.0764,0;-1.8112,3.0884,0;-2.1217,2.133,0;-2.624,3.6789,0;-3.1252,2.1291,0;-4.3876,3.3975,0;.3706,-.3357,0;.6865,1.1365,0;-5.5876,-.3916,0;-5.9342,1.0821,0;-1.0623,-.7951,0;-.4317,2.1492,0;-4.1357,-.8304,0;-4.8297,2.1163,0;-2.2901,-.4654,0;-2.9128,-.4698,0;-1.5612,3.5214,0;-1.3544,2.885,0;-2.3366,1.6815,0;-4.4915,3.8866,0;-4.7592,3.063,0;
Duplicates	DB00751_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00751_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00751_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00751_s0_p0.sdf