CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13727_p0 (11508)

Formula C₁₇H₁₇N

MW 235.33

InChIKey NYGHGTMKALXFIA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.31

logP 3.7931

PSA 3.24

MR 80.454

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.8965

PM7_Total_Energy_ev -2502.45738

PM7_Electronic_Energy_ev -18173.16038

PM7_Dipole_Debye 1.37214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.694

PM7_LUMO_Energy_ev -0.284

PM7_COSMO_Area_square_ang 269.73

PM7_COSMO_Volue_cubic_ang 308.21

PM7_Electron_Affinity_ev 0.284

PM7_Ionization_Energy_ev 8.694

PM7_Energy_Gap_ev 8.41

PM7_Global_Hardness_ev 4.205

PM7_Global_Softness_ev 0.23781212841854935

PM7_Chemical_Potential_ev -4.489

PM7_Electronigativity_ev 4.489

PM7_Back_Donation_Energy_ev -1.05125

PM7_Electrophilicity_ev 2.396090487514863

OPENEYE_Name 6-allyl-5,7-dihydrobenzo[d][2]benzazepine

SMILES c1ccc2c(c1)-c3ccccc3CN(C2)CC=C

Canonical_SMILES C=CCN1Cc2ccccc2c2c(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

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

AuxInfo 1/0/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)/rA:35nCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHH/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;/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;3.3339,5.0167,0;2.4701,4.5129,0;1.5722,2.0747,0;3.3918,2.0816,0;2.4745,3.5129,0;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;3.3317,5.5167,0;3.768,4.7686,0;2.036,4.761,0;1.0722,2.0717,0;1.4591,2.5617,0;3.4999,2.5698,0;3.8918,2.0844,0;2.9745,3.5151,0;1.9745,3.5107,0;

Duplicates DB13727_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13727_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13727_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13727_p0.sdf

Formula	C₁₇H₁₇N
MW	235.33
InChIKey	NYGHGTMKALXFIA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.31
logP	3.7931
PSA	3.24
MR	80.454
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.8965
PM7_Total_Energy_ev	-2502.45738
PM7_Electronic_Energy_ev	-18173.16038
PM7_Dipole_Debye	1.37214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.694
PM7_LUMO_Energy_ev	-0.284
PM7_COSMO_Area_square_ang	269.73
PM7_COSMO_Volue_cubic_ang	308.21
PM7_Electron_Affinity_ev	0.284
PM7_Ionization_Energy_ev	8.694
PM7_Energy_Gap_ev	8.41
PM7_Global_Hardness_ev	4.205
PM7_Global_Softness_ev	0.23781212841854935
PM7_Chemical_Potential_ev	-4.489
PM7_Electronigativity_ev	4.489
PM7_Back_Donation_Energy_ev	-1.05125
PM7_Electrophilicity_ev	2.396090487514863
OPENEYE_Name	6-allyl-5,7-dihydrobenzo[d][2]benzazepine
SMILES	c1ccc2c(c1)-c3ccccc3CN(C2)CC=C
Canonical_SMILES	C=CCN1Cc2ccccc2c2c(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
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
AuxInfo	1/0/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)/rA:35nCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHH/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;/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;3.3339,5.0167,0;2.4701,4.5129,0;1.5722,2.0747,0;3.3918,2.0816,0;2.4745,3.5129,0;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;3.3317,5.5167,0;3.768,4.7686,0;2.036,4.761,0;1.0722,2.0717,0;1.4591,2.5617,0;3.4999,2.5698,0;3.8918,2.0844,0;2.9745,3.5151,0;1.9745,3.5107,0;
Duplicates	DB13727_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13727_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13727_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13727_p0.sdf