CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13252_p7 (10982)

Formula C₂₂H₂₄NS

MW 334.5

InChIKey JOQKFRLFXDPXHX-AQIKMFOFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.91

logP 5.5029

PSA 29.74

MR 107.981

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 195.50762

PM7_Total_Energy_ev -3382.65461

PM7_Electronic_Energy_ev -30104.64842

PM7_Dipole_Debye 16.24021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.594

PM7_LUMO_Energy_ev -3.403

PM7_COSMO_Area_square_ang 334.7

PM7_COSMO_Volue_cubic_ang 421.17

PM7_Electron_Affinity_ev 3.403

PM7_Ionization_Energy_ev 10.594

PM7_Energy_Gap_ev 7.191

PM7_Global_Hardness_ev 3.5955

PM7_Global_Softness_ev 0.27812543457099154

PM7_Chemical_Potential_ev -6.9985

PM7_Electronigativity_ev 6.9985

PM7_Back_Donation_Energy_ev -0.898875

PM7_Electrophilicity_ev 6.81115314281741

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

SMILES c1ccc2c(c1)C(=C3CC4CCC(C3)[NH+]4C)c5ccccc5SC2

Canonical_SMILES C[N@@H+]1[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/p+1/fC22H24NS/h23H/q+1

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/p+1/b22-16-/t17-,18+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCCN+SHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;-2.8595,4.2911,0;-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;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-1.5826,4.1415,0;

Duplicates DB13252_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13252_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13252_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13252_p7.sdf

Formula	C₂₂H₂₄NS
MW	334.5
InChIKey	JOQKFRLFXDPXHX-AQIKMFOFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.91
logP	5.5029
PSA	29.74
MR	107.981
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	195.50762
PM7_Total_Energy_ev	-3382.65461
PM7_Electronic_Energy_ev	-30104.64842
PM7_Dipole_Debye	16.24021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.594
PM7_LUMO_Energy_ev	-3.403
PM7_COSMO_Area_square_ang	334.7
PM7_COSMO_Volue_cubic_ang	421.17
PM7_Electron_Affinity_ev	3.403
PM7_Ionization_Energy_ev	10.594
PM7_Energy_Gap_ev	7.191
PM7_Global_Hardness_ev	3.5955
PM7_Global_Softness_ev	0.27812543457099154
PM7_Chemical_Potential_ev	-6.9985
PM7_Electronigativity_ev	6.9985
PM7_Back_Donation_Energy_ev	-0.898875
PM7_Electrophilicity_ev	6.81115314281741
OPENEYE_Name	(1~{S},5~{R})-3-(6~{H}-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azoniabicyclo[3.2.1]octane
SMILES	c1ccc2c(c1)C(=C3CC4CCC(C3)[NH+]4C)c5ccccc5SC2
Canonical_SMILES	C[N@@H+]1[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/p+1/fC22H24NS/h23H/q+1
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/p+1/b22-16-/t17-,18+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCCN+SHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;-2.8595,4.2911,0;-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;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-1.5826,4.1415,0;
Duplicates	DB13252_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13252_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13252_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13252_p7.sdf