CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01104_p7 (1292)

Formula C₁₇H₁₈Cl₂N

MW 307.24

InChIKey VGKDLMBJGBXTGI-GZOSQXKZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.5

logP 4.1534

PSA 16.61

MR 87.2474

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 167.46516

PM7_Total_Energy_ev -3044.52335

PM7_Electronic_Energy_ev -22676.46994

PM7_Dipole_Debye 16.84379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.032

PM7_LUMO_Energy_ev -4.022

PM7_COSMO_Area_square_ang 313.36

PM7_COSMO_Volue_cubic_ang 362.46

PM7_Electron_Affinity_ev 4.022

PM7_Ionization_Energy_ev 12.032

PM7_Energy_Gap_ev 8.01

PM7_Global_Hardness_ev 4.005

PM7_Global_Softness_ev 0.24968789013732834

PM7_Chemical_Potential_ev -8.027

PM7_Electronigativity_ev 8.027

PM7_Back_Donation_Energy_ev -1.00125

PM7_Electrophilicity_ev 8.044036079900124

OPENEYE_Name [(1~{S},4~{S})-4-(3,4-dichlorophenyl)tetralin-1-yl]-methyl-ammonium

SMILES c1ccc2c(c1)C(CCC2[NH2+]C)c3ccc(c(c3)Cl)Cl

Canonical_SMILES C[NH2+][C@H]1CC[C@H](c2c1cccc2)c1ccc(c(c1)Cl)Cl

InChI 1/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/p+1/fC17H18Cl2N/h20H/q+1

InChI_3D 1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/p+1/t12-,17-/m0/s1

AuxInfo 1/1/N:17,1,2,3,4,5,13,6,14,7,8,15,9,10,11,12,16,19,20,18/F:m/rA:38cCCCCCCCCCCCCCCCCCN+ClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s5d7;d3;d4s9;s6;s7d11;;s13;s8s9s13;s10s14;;s16s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;4.7131,-1.6685,0;5.3588,-2.4321,0;3.3849,-2.785,0;3.7279,-1.8401,0;1.7371,0,0;1.7358,1.0057,0;5.0158,-3.377,0;4.0271,-3.5582,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;1.3098,3.0396,0;1.9555,2.276,0;5.6615,-4.1406,0;3.6859,-4.4982,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;4.8837,-1.1985,0;5.851,-2.3442,0;2.8923,-2.8708,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.2825,-.882,0;2.922,1.8959,0;1.6916,3.3624,0;.9869,3.4214,0;.928,2.7167,0;1.5737,1.9531,0;2.3373,2.5988,0;

Duplicates DB01104_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01104_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01104_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01104_p7.sdf

Formula	C₁₇H₁₈Cl₂N
MW	307.24
InChIKey	VGKDLMBJGBXTGI-GZOSQXKZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.5
logP	4.1534
PSA	16.61
MR	87.2474
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	167.46516
PM7_Total_Energy_ev	-3044.52335
PM7_Electronic_Energy_ev	-22676.46994
PM7_Dipole_Debye	16.84379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.032
PM7_LUMO_Energy_ev	-4.022
PM7_COSMO_Area_square_ang	313.36
PM7_COSMO_Volue_cubic_ang	362.46
PM7_Electron_Affinity_ev	4.022
PM7_Ionization_Energy_ev	12.032
PM7_Energy_Gap_ev	8.01
PM7_Global_Hardness_ev	4.005
PM7_Global_Softness_ev	0.24968789013732834
PM7_Chemical_Potential_ev	-8.027
PM7_Electronigativity_ev	8.027
PM7_Back_Donation_Energy_ev	-1.00125
PM7_Electrophilicity_ev	8.044036079900124
OPENEYE_Name	[(1~{S},4~{S})-4-(3,4-dichlorophenyl)tetralin-1-yl]-methyl-ammonium
SMILES	c1ccc2c(c1)C(CCC2[NH2+]C)c3ccc(c(c3)Cl)Cl
Canonical_SMILES	C[NH2+][C@H]1CC[C@H](c2c1cccc2)c1ccc(c(c1)Cl)Cl
InChI	1/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/p+1/fC17H18Cl2N/h20H/q+1
InChI_3D	1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/p+1/t12-,17-/m0/s1
AuxInfo	1/1/N:17,1,2,3,4,5,13,6,14,7,8,15,9,10,11,12,16,19,20,18/F:m/rA:38cCCCCCCCCCCCCCCCCCN+ClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s5d7;d3;d4s9;s6;s7d11;;s13;s8s9s13;s10s14;;s16s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;4.7131,-1.6685,0;5.3588,-2.4321,0;3.3849,-2.785,0;3.7279,-1.8401,0;1.7371,0,0;1.7358,1.0057,0;5.0158,-3.377,0;4.0271,-3.5582,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;1.3098,3.0396,0;1.9555,2.276,0;5.6615,-4.1406,0;3.6859,-4.4982,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;4.8837,-1.1985,0;5.851,-2.3442,0;2.8923,-2.8708,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.2825,-.882,0;2.922,1.8959,0;1.6916,3.3624,0;.9869,3.4214,0;.928,2.7167,0;1.5737,1.9531,0;2.3373,2.5988,0;
Duplicates	DB01104_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01104_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01104_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01104_p7.sdf