CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13727_p7 (11509)

Formula C₁₇H₁₈N

MW 236.34

InChIKey NYGHGTMKALXFIA-PQMJANFDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.31

logP 4.0073

PSA 4.44

MR 81.4167

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 208.90791

PM7_Total_Energy_ev -2509.78861

PM7_Electronic_Energy_ev -18530.78744

PM7_Dipole_Debye 5.82121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.496

PM7_LUMO_Energy_ev -3.941

PM7_COSMO_Area_square_ang 271.32

PM7_COSMO_Volue_cubic_ang 312.58

PM7_Electron_Affinity_ev 3.941

PM7_Ionization_Energy_ev 12.496

PM7_Energy_Gap_ev 8.555

PM7_Global_Hardness_ev 4.2775

PM7_Global_Softness_ev 0.23378141437755698

PM7_Chemical_Potential_ev -8.2185

PM7_Electronigativity_ev 8.2185

PM7_Back_Donation_Energy_ev -1.069375

PM7_Electrophilicity_ev 7.895235797779076

OPENEYE_Name 6-allyl-6,7-dihydro-5~{H}-benzo[d][2]benzazepin-6-ium

SMILES c1ccc2c(c1)-c3ccccc3C[NH+](C2)CC=C

Canonical_SMILES C=CC[NH+]1Cc2ccccc2c2c(C1)cccc2

InChI 1/C17H17N/c1-2-11-18-12-14-7-3-5-9-16(14)17-10-6-4-8-15(17)13-18/h2-10H,1,11-13H2/p+1/fC17H18N/h18H/q+1

InChI_3D 1S/C17H17N/c1-2-11-18-12-14-7-3-5-9-16(14)17-10-6-4-8-15(17)13-18/h2-10H,1,11-13H2/p+1

AuxInfo 1/1/N:13,14,3,4,1,2,7,8,5,6,17,15,16,11,12,9,10,18/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;;d13;s11;s12;s14;s15s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;/rC:.6317,-.7851,0;4.3594,-.7901,0;;4.9928,.0036,0;1.6296,-.6322,0;3.3566,-.6357,0;.3664,.9377,0;4.6233,.9516,0;1.9881,.3064,0;2.9881,.3042,0;1.3564,1.0913,0;3.6213,1.0979,0;1.1192,5.5892,0;.757,4.6571,0;1.5722,2.0747,0;3.3918,2.0816,0;1.3831,3.8774,0;2.4789,2.5129,0;.4506,-1.2512,0;4.5413,-1.2559,0;-.4942,-.076,0;5.4871,-.0716,0;1.9436,-1.0213,0;3.0442,-1.0261,0;.0535,1.3277,0;4.9346,1.3429,0;.8061,5.979,0;1.6133,5.6654,0;.2628,4.5809,0;1.0722,2.0717,0;1.4591,2.5617,0;3.4999,2.5698,0;3.8918,2.0844,0;1.773,4.1905,0;.9933,3.5643,0;2.7885,2.9055,0;

Duplicates DB13727_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13727_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13727_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13727_p7.sdf

Formula	C₁₇H₁₈N
MW	236.34
InChIKey	NYGHGTMKALXFIA-PQMJANFDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.31
logP	4.0073
PSA	4.44
MR	81.4167
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	208.90791
PM7_Total_Energy_ev	-2509.78861
PM7_Electronic_Energy_ev	-18530.78744
PM7_Dipole_Debye	5.82121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.496
PM7_LUMO_Energy_ev	-3.941
PM7_COSMO_Area_square_ang	271.32
PM7_COSMO_Volue_cubic_ang	312.58
PM7_Electron_Affinity_ev	3.941
PM7_Ionization_Energy_ev	12.496
PM7_Energy_Gap_ev	8.555
PM7_Global_Hardness_ev	4.2775
PM7_Global_Softness_ev	0.23378141437755698
PM7_Chemical_Potential_ev	-8.2185
PM7_Electronigativity_ev	8.2185
PM7_Back_Donation_Energy_ev	-1.069375
PM7_Electrophilicity_ev	7.895235797779076
OPENEYE_Name	6-allyl-6,7-dihydro-5~{H}-benzo[d][2]benzazepin-6-ium
SMILES	c1ccc2c(c1)-c3ccccc3C[NH+](C2)CC=C
Canonical_SMILES	C=CC[NH+]1Cc2ccccc2c2c(C1)cccc2
InChI	1/C17H17N/c1-2-11-18-12-14-7-3-5-9-16(14)17-10-6-4-8-15(17)13-18/h2-10H,1,11-13H2/p+1/fC17H18N/h18H/q+1
InChI_3D	1S/C17H17N/c1-2-11-18-12-14-7-3-5-9-16(14)17-10-6-4-8-15(17)13-18/h2-10H,1,11-13H2/p+1
AuxInfo	1/1/N:13,14,3,4,1,2,7,8,5,6,17,15,16,11,12,9,10,18/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;;d13;s11;s12;s14;s15s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;/rC:.6317,-.7851,0;4.3594,-.7901,0;;4.9928,.0036,0;1.6296,-.6322,0;3.3566,-.6357,0;.3664,.9377,0;4.6233,.9516,0;1.9881,.3064,0;2.9881,.3042,0;1.3564,1.0913,0;3.6213,1.0979,0;1.1192,5.5892,0;.757,4.6571,0;1.5722,2.0747,0;3.3918,2.0816,0;1.3831,3.8774,0;2.4789,2.5129,0;.4506,-1.2512,0;4.5413,-1.2559,0;-.4942,-.076,0;5.4871,-.0716,0;1.9436,-1.0213,0;3.0442,-1.0261,0;.0535,1.3277,0;4.9346,1.3429,0;.8061,5.979,0;1.6133,5.6654,0;.2628,4.5809,0;1.0722,2.0717,0;1.4591,2.5617,0;3.4999,2.5698,0;3.8918,2.0844,0;1.773,4.1905,0;.9933,3.5643,0;2.7885,2.9055,0;
Duplicates	DB13727_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13727_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13727_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13727_p7.sdf