CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07876_p7 (7380)

Formula C₁₆H₂₂N₃O₂S

MW 320.43

InChIKey AWDORCFLUJZUQS-KJBFEVBSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 3.4774

PSA 75.26

MR 96.2144

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.82664

PM7_Total_Energy_ev -3580.74193

PM7_Electronic_Energy_ev -29568.84435

PM7_Dipole_Debye 17.04702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.632

PM7_LUMO_Energy_ev -3.853

PM7_COSMO_Area_square_ang 298.68

PM7_COSMO_Volue_cubic_ang 380.22

PM7_Electron_Affinity_ev 3.853

PM7_Ionization_Energy_ev 11.632

PM7_Energy_Gap_ev 7.779

PM7_Global_Hardness_ev 3.8895

PM7_Global_Softness_ev 0.2571024553284484

PM7_Chemical_Potential_ev -7.7425

PM7_Electronigativity_ev 7.7425

PM7_Back_Donation_Energy_ev -0.972375

PM7_Electrophilicity_ev 7.706171262373056

OPENEYE_Name 4-methyl-5-[[(1~{R},2~{S})-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl]isoquinoline

SMILES c1cc2cncc(c2c(c1)S(=O)(=O)N3CCC[NH2+]CC3C)C

Canonical_SMILES C[C@H]1C[NH2+]CCCN1S(=O)(=O)c1cccc2c1c(C)cnc2

InChI 1/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/p+1/fC16H22N3O2S/h17H/q+1

InChI_3D 1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/p+1/t13-/m0/s1

AuxInfo 1/1/N:15,16,1,10,2,3,11,12,5,13,4,8,14,6,9,7,18,17,19,20,21,22/E:(20,21)/F:m/E:m/CRV:22.6/rA:44cCCCCCCCCCCCCCCCCNN+NOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;s6;s5d7;d3s7;;s10;s10;;s13;s8;s14;s4d5;s11s13;s12s14;;;s9s19d20d21;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s18;s18;/rC:0,1.0089,0;.8707,1.5185,0;;2.6125,1.5125,0;3.4805,-.0073,0;1.7414,1.0089,0;1.7371,0,0;2.6039,-.5053,0;.8707,-.4993,0;2.0003,-5.4093,0;1.3732,-6.197,0;1.78,-4.4306,0;-.2559,-5.415,0;-.0327,-4.4338,0;2.5983,-1.5053,0;-1.7827,-4.4334,0;3.4848,1.0014,0;.3732,-6.2012,0;.8744,-3.9993,0;-.1274,-2.2504,0;1.8726,-2.2482,0;.8726,-2.2493,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;2.614,2.0125,0;3.9121,-.2597,0;2.3119,-5.8003,0;2.4511,-5.1931,0;1.2634,-6.6848,0;1.8241,-6.4131,0;2.28,-4.4309,0;1.8904,-3.943,0;-.7066,-5.1985,0;-.5671,-5.8063,0;-.1434,-3.9462,0;3.0983,-1.5081,0;2.0983,-1.5025,0;2.5955,-2.0053,0;-1.7826,-3.9334,0;-2.2827,-4.4332,0;-1.7828,-4.9334,0;-.0768,-6.4192,0;.4861,-6.6883,0;

Duplicates DB07876_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07876_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07876_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07876_p7.sdf

Formula	C₁₆H₂₂N₃O₂S
MW	320.43
InChIKey	AWDORCFLUJZUQS-KJBFEVBSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	3.4774
PSA	75.26
MR	96.2144
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.82664
PM7_Total_Energy_ev	-3580.74193
PM7_Electronic_Energy_ev	-29568.84435
PM7_Dipole_Debye	17.04702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.632
PM7_LUMO_Energy_ev	-3.853
PM7_COSMO_Area_square_ang	298.68
PM7_COSMO_Volue_cubic_ang	380.22
PM7_Electron_Affinity_ev	3.853
PM7_Ionization_Energy_ev	11.632
PM7_Energy_Gap_ev	7.779
PM7_Global_Hardness_ev	3.8895
PM7_Global_Softness_ev	0.2571024553284484
PM7_Chemical_Potential_ev	-7.7425
PM7_Electronigativity_ev	7.7425
PM7_Back_Donation_Energy_ev	-0.972375
PM7_Electrophilicity_ev	7.706171262373056
OPENEYE_Name	4-methyl-5-[[(1~{R},2~{S})-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl]isoquinoline
SMILES	c1cc2cncc(c2c(c1)S(=O)(=O)N3CCC[NH2+]CC3C)C
Canonical_SMILES	C[C@H]1C[NH2+]CCCN1S(=O)(=O)c1cccc2c1c(C)cnc2
InChI	1/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/p+1/fC16H22N3O2S/h17H/q+1
InChI_3D	1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/p+1/t13-/m0/s1
AuxInfo	1/1/N:15,16,1,10,2,3,11,12,5,13,4,8,14,6,9,7,18,17,19,20,21,22/E:(20,21)/F:m/E:m/CRV:22.6/rA:44cCCCCCCCCCCCCCCCCNN+NOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;s6;s5d7;d3s7;;s10;s10;;s13;s8;s14;s4d5;s11s13;s12s14;;;s9s19d20d21;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s18;s18;/rC:0,1.0089,0;.8707,1.5185,0;;2.6125,1.5125,0;3.4805,-.0073,0;1.7414,1.0089,0;1.7371,0,0;2.6039,-.5053,0;.8707,-.4993,0;2.0003,-5.4093,0;1.3732,-6.197,0;1.78,-4.4306,0;-.2559,-5.415,0;-.0327,-4.4338,0;2.5983,-1.5053,0;-1.7827,-4.4334,0;3.4848,1.0014,0;.3732,-6.2012,0;.8744,-3.9993,0;-.1274,-2.2504,0;1.8726,-2.2482,0;.8726,-2.2493,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;2.614,2.0125,0;3.9121,-.2597,0;2.3119,-5.8003,0;2.4511,-5.1931,0;1.2634,-6.6848,0;1.8241,-6.4131,0;2.28,-4.4309,0;1.8904,-3.943,0;-.7066,-5.1985,0;-.5671,-5.8063,0;-.1434,-3.9462,0;3.0983,-1.5081,0;2.0983,-1.5025,0;2.5955,-2.0053,0;-1.7826,-3.9334,0;-2.2827,-4.4332,0;-1.7828,-4.9334,0;-.0768,-6.4192,0;.4861,-6.6883,0;
Duplicates	DB07876_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07876_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07876_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07876_p7.sdf