CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13252_p0 (10981)

Formula C₂₂H₂₃NS

MW 333.49

InChIKey JOQKFRLFXDPXHX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

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 4.91

logP 5.2887

PSA 28.54

MR 107.018

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.34765

PM7_Total_Energy_ev -3375.24253

PM7_Electronic_Energy_ev -29688.93894

PM7_Dipole_Debye 2.65374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.16

PM7_LUMO_Energy_ev -0.043

PM7_COSMO_Area_square_ang 332.53

PM7_COSMO_Volue_cubic_ang 416.63

PM7_Electron_Affinity_ev 0.043

PM7_Ionization_Energy_ev 8.16

PM7_Energy_Gap_ev 8.117

PM7_Global_Hardness_ev 4.0585

PM7_Global_Softness_ev 0.24639645189109277

PM7_Chemical_Potential_ev -4.1015

PM7_Electronigativity_ev 4.1015

PM7_Back_Donation_Energy_ev -1.014625

PM7_Electrophilicity_ev 2.072477793519773

OPENEYE_Name (1~{S},5~{R})-3-(6~{H}-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane

SMILES c1ccc2c(c1)C(=C3CC4CCC(C3)N4C)c5ccccc5SC2

Canonical_SMILES CN1[C@@H]2CC[C@H]1C/C(=C/1c3ccccc3SCc3c1cccc3)/C2

InChI 1/C22H23NS/c1-23-17-10-11-18(23)13-16(12-17)22-19-7-3-2-6-15(19)14-24-21-9-5-4-8-20(21)22/h2-9,17-18H,10-14H2,1H3

InChI_3D 1S/C22H23NS/c1-23-17-10-11-18(23)13-16(12-17)22-19-7-3-2-6-15(19)14-24-21-9-5-4-8-20(21)22/h2-9,17-18H,10-14H2,1H3/b22-16-/t17-,18+/m1/s1

AuxInfo 1/0/N:22,3,1,2,4,7,5,6,8,18,19,16,17,15,11,14,20,21,9,10,12,13,23,24/E:(10,11)(12,13)(17,18)/rA:47cCCCCCCCCCCCCCCCCCCCCCCNSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;d13;s11;s14;s14;;s18;s16s18;s17s19;;s20s21s22;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;/rC:-1.8899,-2.0866,0;2.8072,.1902,0;-1.6582,-3.0651,0;3.4379,-.5993,0;-1.1569,-1.3993,0;1.8057,.0405,0;-.6936,-3.3564,0;3.0672,-1.5388,0;-.1989,-1.6863,0;1.4428,-.8997,0;.0327,-2.6649,0;2.0735,-1.6892,0;.4327,-.9015,0;;.9386,-3.1075,0;-.3508,1.7098,0;-.8184,.9864,0;-3.2953,1.6952,0;-3.668,.7672,0;-1.6002,2.4331,0;-2.1336,1.3957,0;-2.0701,4.8241,0;-1.9728,3.8288,0;1.8451,-2.6757,0;-2.3687,-1.9425,0;2.99,.6556,0;-2.0224,-3.4078,0;3.9324,-.5251,0;-1.2714,-.9126,0;1.4931,.4307,0;-.5778,-3.8428,0;3.3787,-1.9299,0;1.2485,-3.4999,0;.6248,-3.4968,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-1.2032,2.7371,0;-2.1118,.8962,0;-2.5677,4.7754,0;-1.5725,4.8727,0;-2.1187,5.3217,0;

Duplicates DB13252_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13252_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13252_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13252_p0.sdf

Formula	C₂₂H₂₃NS
MW	333.49
InChIKey	JOQKFRLFXDPXHX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
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	4.91
logP	5.2887
PSA	28.54
MR	107.018
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.34765
PM7_Total_Energy_ev	-3375.24253
PM7_Electronic_Energy_ev	-29688.93894
PM7_Dipole_Debye	2.65374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.16
PM7_LUMO_Energy_ev	-0.043
PM7_COSMO_Area_square_ang	332.53
PM7_COSMO_Volue_cubic_ang	416.63
PM7_Electron_Affinity_ev	0.043
PM7_Ionization_Energy_ev	8.16
PM7_Energy_Gap_ev	8.117
PM7_Global_Hardness_ev	4.0585
PM7_Global_Softness_ev	0.24639645189109277
PM7_Chemical_Potential_ev	-4.1015
PM7_Electronigativity_ev	4.1015
PM7_Back_Donation_Energy_ev	-1.014625
PM7_Electrophilicity_ev	2.072477793519773
OPENEYE_Name	(1~{S},5~{R})-3-(6~{H}-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane
SMILES	c1ccc2c(c1)C(=C3CC4CCC(C3)N4C)c5ccccc5SC2
Canonical_SMILES	CN1[C@@H]2CC[C@H]1C/C(=C/1c3ccccc3SCc3c1cccc3)/C2
InChI	1/C22H23NS/c1-23-17-10-11-18(23)13-16(12-17)22-19-7-3-2-6-15(19)14-24-21-9-5-4-8-20(21)22/h2-9,17-18H,10-14H2,1H3
InChI_3D	1S/C22H23NS/c1-23-17-10-11-18(23)13-16(12-17)22-19-7-3-2-6-15(19)14-24-21-9-5-4-8-20(21)22/h2-9,17-18H,10-14H2,1H3/b22-16-/t17-,18+/m1/s1
AuxInfo	1/0/N:22,3,1,2,4,7,5,6,8,18,19,16,17,15,11,14,20,21,9,10,12,13,23,24/E:(10,11)(12,13)(17,18)/rA:47cCCCCCCCCCCCCCCCCCCCCCCNSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;d13;s11;s14;s14;;s18;s16s18;s17s19;;s20s21s22;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;/rC:-1.8899,-2.0866,0;2.8072,.1902,0;-1.6582,-3.0651,0;3.4379,-.5993,0;-1.1569,-1.3993,0;1.8057,.0405,0;-.6936,-3.3564,0;3.0672,-1.5388,0;-.1989,-1.6863,0;1.4428,-.8997,0;.0327,-2.6649,0;2.0735,-1.6892,0;.4327,-.9015,0;;.9386,-3.1075,0;-.3508,1.7098,0;-.8184,.9864,0;-3.2953,1.6952,0;-3.668,.7672,0;-1.6002,2.4331,0;-2.1336,1.3957,0;-2.0701,4.8241,0;-1.9728,3.8288,0;1.8451,-2.6757,0;-2.3687,-1.9425,0;2.99,.6556,0;-2.0224,-3.4078,0;3.9324,-.5251,0;-1.2714,-.9126,0;1.4931,.4307,0;-.5778,-3.8428,0;3.3787,-1.9299,0;1.2485,-3.4999,0;.6248,-3.4968,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-1.2032,2.7371,0;-2.1118,.8962,0;-2.5677,4.7754,0;-1.5725,4.8727,0;-2.1187,5.3217,0;
Duplicates	DB13252_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13252_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13252_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13252_p0.sdf