CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08936_s0_p7 (8553)

Formula C₁₈H₂₂ClN₂

MW 301.84

InChIKey WFNAKBGANONZEQ-SNWUVYMONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 3.7668

PSA 7.68

MR 97.4107

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 189.90937

PM7_Total_Energy_ev -3140.028

PM7_Electronic_Energy_ev -24695.51781

PM7_Dipole_Debye 7.7955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.538

PM7_LUMO_Energy_ev -3.927

PM7_COSMO_Area_square_ang 329.05

PM7_COSMO_Volue_cubic_ang 382.49

PM7_Electron_Affinity_ev 3.927

PM7_Ionization_Energy_ev 12.538

PM7_Energy_Gap_ev 8.611

PM7_Global_Hardness_ev 4.3055

PM7_Global_Softness_ev 0.23226106143305075

PM7_Chemical_Potential_ev -8.2325

PM7_Electronigativity_ev 8.2325

PM7_Back_Donation_Energy_ev -1.076375

PM7_Electrophilicity_ev 7.870637121124144

OPENEYE_Name 1-[(~{R})-(4-chlorophenyl)-phenyl-methyl]-4-methyl-piperazin-1-ium

SMILES c1ccc(cc1)C(c2ccc(cc2)Cl)[NH+]3CCN(CC3)C

Canonical_SMILES CN1CC[NH+](CC1)[C@@H](c1ccc(cc1)Cl)c1ccccc1

InChI 1/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3/p+1/fC18H22ClN2/h21H/q+1

InChI_3D 1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3/p+1/t18-/m1/s1

AuxInfo 1/1/N:17,1,2,3,4,5,6,7,8,9,13,14,15,16,10,11,12,18,21,19,20/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;;s10s11;s13s14s17;s15s16s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s20;/rC:-2.6827,5.727,0;-1.6988,5.9054,0;-3.0257,4.7876,0;-1.0511,5.1366,0;-2.3781,4.0188,0;.8999,4.9625,0;2.0177,3.6355,0;1.6687,5.6101,0;2.7865,4.2831,0;-1.3875,4.1894,0;1.0784,3.9785,0;2.6159,5.2737,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;3.3807,5.918,0;-3.0049,6.1094,0;-1.5293,6.3758,0;-3.5181,4.7005,0;-.5592,5.2258,0;-2.5496,3.5491,0;.4295,5.1319,0;2.1048,3.1432,0;1.5795,6.102,0;3.2562,4.1116,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates DB08936_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08936_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08936_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08936_s0_p7.sdf

Formula	C₁₈H₂₂ClN₂
MW	301.84
InChIKey	WFNAKBGANONZEQ-SNWUVYMONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	3.7668
PSA	7.68
MR	97.4107
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	189.90937
PM7_Total_Energy_ev	-3140.028
PM7_Electronic_Energy_ev	-24695.51781
PM7_Dipole_Debye	7.7955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.538
PM7_LUMO_Energy_ev	-3.927
PM7_COSMO_Area_square_ang	329.05
PM7_COSMO_Volue_cubic_ang	382.49
PM7_Electron_Affinity_ev	3.927
PM7_Ionization_Energy_ev	12.538
PM7_Energy_Gap_ev	8.611
PM7_Global_Hardness_ev	4.3055
PM7_Global_Softness_ev	0.23226106143305075
PM7_Chemical_Potential_ev	-8.2325
PM7_Electronigativity_ev	8.2325
PM7_Back_Donation_Energy_ev	-1.076375
PM7_Electrophilicity_ev	7.870637121124144
OPENEYE_Name	1-[(~{R})-(4-chlorophenyl)-phenyl-methyl]-4-methyl-piperazin-1-ium
SMILES	c1ccc(cc1)C(c2ccc(cc2)Cl)[NH+]3CCN(CC3)C
Canonical_SMILES	CN1CC[NH+](CC1)[C@@H](c1ccc(cc1)Cl)c1ccccc1
InChI	1/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3/p+1/fC18H22ClN2/h21H/q+1
InChI_3D	1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3/p+1/t18-/m1/s1
AuxInfo	1/1/N:17,1,2,3,4,5,6,7,8,9,13,14,15,16,10,11,12,18,21,19,20/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;;s10s11;s13s14s17;s15s16s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s20;/rC:-2.6827,5.727,0;-1.6988,5.9054,0;-3.0257,4.7876,0;-1.0511,5.1366,0;-2.3781,4.0188,0;.8999,4.9625,0;2.0177,3.6355,0;1.6687,5.6101,0;2.7865,4.2831,0;-1.3875,4.1894,0;1.0784,3.9785,0;2.6159,5.2737,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;3.3807,5.918,0;-3.0049,6.1094,0;-1.5293,6.3758,0;-3.5181,4.7005,0;-.5592,5.2258,0;-2.5496,3.5491,0;.4295,5.1319,0;2.1048,3.1432,0;1.5795,6.102,0;3.2562,4.1116,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	DB08936_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08936_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08936_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08936_s0_p7.sdf