CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00751_s0_p7 (845)

Formula C₁₆H₁₆N₃

MW 250.32

InChIKey WHWZLSFABNNENI-SOIAPEACNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 2.8819

PSA 53.11

MR 84.4561

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 216.37082

PM7_Total_Energy_ev -2732.84574

PM7_Electronic_Energy_ev -20432.13366

PM7_Dipole_Debye 6.83084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.383

PM7_LUMO_Energy_ev -4.092

PM7_COSMO_Area_square_ang 265.37

PM7_COSMO_Volue_cubic_ang 300.21

PM7_Electron_Affinity_ev 4.092

PM7_Ionization_Energy_ev 12.383

PM7_Energy_Gap_ev 8.291

PM7_Global_Hardness_ev 4.1455

PM7_Global_Softness_ev 0.24122542515981185

PM7_Chemical_Potential_ev -8.2375

PM7_Electronigativity_ev 8.2375

PM7_Back_Donation_Energy_ev -1.036375

PM7_Electrophilicity_ev 8.184345223736582

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

SMILES c1ccc2c(c1)Cc3ccccc3N4C2C[NH+]=C4N

Canonical_SMILES NC1=[NH]C[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)/p+1/fC16H16N3/h18H,17H2/q+1

InChI_3D 1S/C16H16N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15,18H,9-10,17H2/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:35cCCCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHH/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;s17;/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;-2.624,4.1789,0;

Duplicates DB00751_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00751_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00751_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00751_s0_p7.sdf

Formula	C₁₆H₁₆N₃
MW	250.32
InChIKey	WHWZLSFABNNENI-SOIAPEACNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	2.8819
PSA	53.11
MR	84.4561
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	216.37082
PM7_Total_Energy_ev	-2732.84574
PM7_Electronic_Energy_ev	-20432.13366
PM7_Dipole_Debye	6.83084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.383
PM7_LUMO_Energy_ev	-4.092
PM7_COSMO_Area_square_ang	265.37
PM7_COSMO_Volue_cubic_ang	300.21
PM7_Electron_Affinity_ev	4.092
PM7_Ionization_Energy_ev	12.383
PM7_Energy_Gap_ev	8.291
PM7_Global_Hardness_ev	4.1455
PM7_Global_Softness_ev	0.24122542515981185
PM7_Chemical_Potential_ev	-8.2375
PM7_Electronigativity_ev	8.2375
PM7_Back_Donation_Energy_ev	-1.036375
PM7_Electrophilicity_ev	8.184345223736582
OPENEYE_Name	(6~{R})-2-aza-4-azoniatetracyclo[12.4.0.0^{2,6}.0^{7,12}]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine
SMILES	c1ccc2c(c1)Cc3ccccc3N4C2C[NH+]=C4N
Canonical_SMILES	NC1=[NH]C[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)/p+1/fC16H16N3/h18H,17H2/q+1
InChI_3D	1S/C16H16N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15,18H,9-10,17H2/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:35cCCCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHH/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;s17;/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;-2.624,4.1789,0;
Duplicates	DB00751_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00751_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00751_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00751_s0_p7.sdf