CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16897 (13201)

Formula C₁₇H₁₇N₃

MW 263.34

InChIKey XZIZUQSOFMLIIR-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 4.1254

PSA 40.71

MR 82.3524

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.40108

PM7_Total_Energy_ev -2875.32385

PM7_Electronic_Energy_ev -20948.46923

PM7_Dipole_Debye 4.58819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.231

PM7_LUMO_Energy_ev -0.074

PM7_COSMO_Area_square_ang 293.95

PM7_COSMO_Volue_cubic_ang 321.08

PM7_Electron_Affinity_ev 0.074

PM7_Ionization_Energy_ev 8.231

PM7_Energy_Gap_ev 8.157

PM7_Global_Hardness_ev 4.0785

PM7_Global_Softness_ev 0.245188181929631

PM7_Chemical_Potential_ev -4.1525

PM7_Electronigativity_ev 4.1525

PM7_Back_Donation_Energy_ev -1.019625

PM7_Electrophilicity_ev 2.1139213252421234

OPENEYE_Name ~{N}-[(1~{R})-tetralin-1-yl]-1~{H}-benzimidazol-2-amine

SMILES c1ccc2c(c1)CCCC2Nc3nc4ccccc4[nH]3

Canonical_SMILES c1ccc2c(c1)[C@@H](CCC2)Nc1nc2c([nH]1)cccc2

InChI 1/C17H17N3/c1-2-8-13-12(6-1)7-5-11-14(13)18-17-19-15-9-3-4-10-16(15)20-17/h1-4,6,8-10,14H,5,7,11H2,(H2,18,19,20)/f/h18-19H

InChI_3D 1S/C17H17N3/c1-2-8-13-12(6-1)7-5-11-14(13)18-17-19-15-9-3-4-10-16(15)20-17/h1-4,6,8-10,14H,5,7,11H2,(H2,18,19,20)/t14-/m1/s1

AuxInfo 1/1/N:1,2,3,4,15,5,14,6,7,8,16,9,10,17,11,12,13,20,18,19/E:(3,4)(9,10)(15,16)(19,20)/F:1,2,4,3,15,5,14,6,8,7,16,9,10,17,12,11,13,20,19,18/rA:37cCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;s9;s14;s15;s10s16;s11d13;s12s13;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s19;s20;/rC:7.4643,.0821,0;6.518,-.2583,0;;0,1.0058,0;7.639,1.0673,0;5.7464,.3865,0;.868,-.4979,0;.868,1.5137,0;6.8763,1.7167,0;5.9304,1.375,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;7.0524,2.7011,0;6.2861,3.3511,0;5.3402,3.0094,0;5.1607,2.0179,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;7.8466,-.2402,0;6.4307,-.7506,0;-.4327,-.2506,0;-.4337,1.2545,0;8.1095,1.2364,0;5.2759,.2173,0;.8677,-.9979,0;.868,2.0137,0;7.3043,3.133,0;7.5217,2.5285,0;6.0375,3.7849,0;6.6705,3.6708,0;4.8402,3.0113,0;5.2549,3.5021,0;4.6912,2.1899,0;2.8483,1.7923,0;4.5358,.0693,0;

Duplicates DB16897

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16897.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16897.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16897.sdf

Formula	C₁₇H₁₇N₃
MW	263.34
InChIKey	XZIZUQSOFMLIIR-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	4.1254
PSA	40.71
MR	82.3524
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.40108
PM7_Total_Energy_ev	-2875.32385
PM7_Electronic_Energy_ev	-20948.46923
PM7_Dipole_Debye	4.58819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.231
PM7_LUMO_Energy_ev	-0.074
PM7_COSMO_Area_square_ang	293.95
PM7_COSMO_Volue_cubic_ang	321.08
PM7_Electron_Affinity_ev	0.074
PM7_Ionization_Energy_ev	8.231
PM7_Energy_Gap_ev	8.157
PM7_Global_Hardness_ev	4.0785
PM7_Global_Softness_ev	0.245188181929631
PM7_Chemical_Potential_ev	-4.1525
PM7_Electronigativity_ev	4.1525
PM7_Back_Donation_Energy_ev	-1.019625
PM7_Electrophilicity_ev	2.1139213252421234
OPENEYE_Name	~{N}-[(1~{R})-tetralin-1-yl]-1~{H}-benzimidazol-2-amine
SMILES	c1ccc2c(c1)CCCC2Nc3nc4ccccc4[nH]3
Canonical_SMILES	c1ccc2c(c1)[C@@H](CCC2)Nc1nc2c([nH]1)cccc2
InChI	1/C17H17N3/c1-2-8-13-12(6-1)7-5-11-14(13)18-17-19-15-9-3-4-10-16(15)20-17/h1-4,6,8-10,14H,5,7,11H2,(H2,18,19,20)/f/h18-19H
InChI_3D	1S/C17H17N3/c1-2-8-13-12(6-1)7-5-11-14(13)18-17-19-15-9-3-4-10-16(15)20-17/h1-4,6,8-10,14H,5,7,11H2,(H2,18,19,20)/t14-/m1/s1
AuxInfo	1/1/N:1,2,3,4,15,5,14,6,7,8,16,9,10,17,11,12,13,20,18,19/E:(3,4)(9,10)(15,16)(19,20)/F:1,2,4,3,15,5,14,6,8,7,16,9,10,17,12,11,13,20,19,18/rA:37cCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;s9;s14;s15;s10s16;s11d13;s12s13;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s19;s20;/rC:7.4643,.0821,0;6.518,-.2583,0;;0,1.0058,0;7.639,1.0673,0;5.7464,.3865,0;.868,-.4979,0;.868,1.5137,0;6.8763,1.7167,0;5.9304,1.375,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;7.0524,2.7011,0;6.2861,3.3511,0;5.3402,3.0094,0;5.1607,2.0179,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;7.8466,-.2402,0;6.4307,-.7506,0;-.4327,-.2506,0;-.4337,1.2545,0;8.1095,1.2364,0;5.2759,.2173,0;.8677,-.9979,0;.868,2.0137,0;7.3043,3.133,0;7.5217,2.5285,0;6.0375,3.7849,0;6.6705,3.6708,0;4.8402,3.0113,0;5.2549,3.5021,0;4.6912,2.1899,0;2.8483,1.7923,0;4.5358,.0693,0;
Duplicates	DB16897
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16897.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16897.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16897.sdf