CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15971_s0_p7 (12691)

Formula C₁₉H₂₂ClN₂S

MW 345.91

InChIKey XRYLGRGAWQSVQW-XPHKXVGKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 1

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 4.22

logP 4.4258

PSA 32.98

MR 106.341

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 202.08821

PM7_Total_Energy_ev -3439.55316

PM7_Electronic_Energy_ev -28629.27623

PM7_Dipole_Debye 18.93413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.531

PM7_LUMO_Energy_ev -3.825

PM7_COSMO_Area_square_ang 344.35

PM7_COSMO_Volue_cubic_ang 415

PM7_Electron_Affinity_ev 3.825

PM7_Ionization_Energy_ev 10.531

PM7_Energy_Gap_ev 6.706

PM7_Global_Hardness_ev 3.353

PM7_Global_Softness_ev 0.29824038174768863

PM7_Chemical_Potential_ev -7.178

PM7_Electronigativity_ev 7.178

PM7_Back_Donation_Energy_ev -0.83825

PM7_Electrophilicity_ev 7.683221592603639

OPENEYE_Name 1-[(5~{R})-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methyl-piperazin-4-ium

SMILES c1ccc2c(c1)CC(c3cc(ccc3S2)Cl)N4CC[NH+](CC4)C

Canonical_SMILES Clc1ccc2c(c1)[C@@H](Cc1c(S2)cccc1)N1CC[N@H+](CC1)C

InChI 1/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3/p+1/fC19H22ClN2S/h21H/q+1

InChI_3D 1S/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3/p+1/t17-/m1/s1

AuxInfo 1/1/N:19,1,2,3,4,6,5,16,17,14,15,13,7,8,12,9,18,10,11,23,21,20,22/E:(8,9)(10,11)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNN+SClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s8;;;s14;s15;s9s13;;s14s15s18;s16s17s19;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s21;/rC:-2.6485,-2.6669,0;-2.6429,-3.6774,0;-1.7753,-2.1594,0;-1.7641,-4.1806,0;1.4532,-4.8869,0;2.4545,-4.8017,0;2.3026,-3.0638,0;-.9023,-2.6572,0;1.3041,-3.1564,0;-.8966,-3.6677,0;.8793,-4.0679,0;2.8791,-3.8903,0;-.1116,-2.0246,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-2.2476,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-.1027,-4.2923,0;3.8754,-3.8038,0;-3.0826,-2.4188,0;-3.0747,-3.9294,0;-1.7774,-1.6594,0;-1.7606,-4.6806,0;1.2415,-5.3398,0;2.7408,-5.2116,0;2.5131,-2.6103,0;-.5029,-1.7133,0;.1049,-1.5739,0;-.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;1.3549,-2.1365,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;1.1895,1.895,0;

Duplicates DB15971_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15971_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15971_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15971_s0_p7.sdf

Formula	C₁₉H₂₂ClN₂S
MW	345.91
InChIKey	XRYLGRGAWQSVQW-XPHKXVGKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	1
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	4.22
logP	4.4258
PSA	32.98
MR	106.341
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	202.08821
PM7_Total_Energy_ev	-3439.55316
PM7_Electronic_Energy_ev	-28629.27623
PM7_Dipole_Debye	18.93413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.531
PM7_LUMO_Energy_ev	-3.825
PM7_COSMO_Area_square_ang	344.35
PM7_COSMO_Volue_cubic_ang	415
PM7_Electron_Affinity_ev	3.825
PM7_Ionization_Energy_ev	10.531
PM7_Energy_Gap_ev	6.706
PM7_Global_Hardness_ev	3.353
PM7_Global_Softness_ev	0.29824038174768863
PM7_Chemical_Potential_ev	-7.178
PM7_Electronigativity_ev	7.178
PM7_Back_Donation_Energy_ev	-0.83825
PM7_Electrophilicity_ev	7.683221592603639
OPENEYE_Name	1-[(5~{R})-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methyl-piperazin-4-ium
SMILES	c1ccc2c(c1)CC(c3cc(ccc3S2)Cl)N4CC[NH+](CC4)C
Canonical_SMILES	Clc1ccc2c(c1)[C@@H](Cc1c(S2)cccc1)N1CC[N@H+](CC1)C
InChI	1/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3/p+1/fC19H22ClN2S/h21H/q+1
InChI_3D	1S/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3/p+1/t17-/m1/s1
AuxInfo	1/1/N:19,1,2,3,4,6,5,16,17,14,15,13,7,8,12,9,18,10,11,23,21,20,22/E:(8,9)(10,11)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNN+SClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s8;;;s14;s15;s9s13;;s14s15s18;s16s17s19;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s21;/rC:-2.6485,-2.6669,0;-2.6429,-3.6774,0;-1.7753,-2.1594,0;-1.7641,-4.1806,0;1.4532,-4.8869,0;2.4545,-4.8017,0;2.3026,-3.0638,0;-.9023,-2.6572,0;1.3041,-3.1564,0;-.8966,-3.6677,0;.8793,-4.0679,0;2.8791,-3.8903,0;-.1116,-2.0246,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-2.2476,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-.1027,-4.2923,0;3.8754,-3.8038,0;-3.0826,-2.4188,0;-3.0747,-3.9294,0;-1.7774,-1.6594,0;-1.7606,-4.6806,0;1.2415,-5.3398,0;2.7408,-5.2116,0;2.5131,-2.6103,0;-.5029,-1.7133,0;.1049,-1.5739,0;-.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;1.3549,-2.1365,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;1.1895,1.895,0;
Duplicates	DB15971_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15971_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15971_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15971_s0_p7.sdf