CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185944_p7 (100524)

Formula C₁₈H₂₅N₄O₃S

MW 377.48

InChIKey CMKMGFAUKPAOMG-MQMHTRRKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 1.3532

PSA 106.6

MR 109.125

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.022

PM7_Total_Energy_ev -4348.99047

PM7_Electronic_Energy_ev -39963.18236

PM7_Dipole_Debye 15.39102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.006

PM7_LUMO_Energy_ev -4.266

PM7_COSMO_Area_square_ang 317.32

PM7_COSMO_Volue_cubic_ang 436.28

PM7_Electron_Affinity_ev 4.266

PM7_Ionization_Energy_ev 12.006

PM7_Energy_Gap_ev 7.74

PM7_Global_Hardness_ev 3.87

PM7_Global_Softness_ev 0.25839793281653745

PM7_Chemical_Potential_ev -8.136

PM7_Electronigativity_ev 8.136

PM7_Back_Donation_Energy_ev -0.9675

PM7_Electrophilicity_ev 8.552260465116278

OPENEYE_Name [2-[(3~{S},4~{R})-3-methyl-4-[(4-methyl-5-isoquinolyl)sulfonyl]-1,4-diazepan-1-yl]-2-oxo-ethyl]ammonium

SMILES c1cc2cncc(c2c(c1)S(=O)(=O)N3CCCN(CC3C)C(=O)C[NH3+])C

Canonical_SMILES [NH3+]CC(=O)N1CCCN([C@H](C1)C)S(=O)(=O)c1cccc2c1c(C)cnc2

InChI 1/C18H24N4O3S/c1-13-10-20-11-15-5-3-6-16(18(13)15)26(24,25)22-8-4-7-21(12-14(22)2)17(23)9-19/h3,5-6,10-11,14H,4,7-9,12,19H2,1-2H3/p+1/fC18H25N4O3S/h19H/q+1

InChI_3D 1S/C18H24N4O3S/c1-13-10-20-11-15-5-3-6-16(18(13)15)26(24,25)22-8-4-7-21(12-14(22)2)17(23)9-19/h3,5-6,10-11,14H,4,7-9,12,19H2,1-2H3/p+1/t14-/m0/s1

AuxInfo 1/1/N:16,17,1,11,2,3,12,13,18,5,4,14,8,15,6,9,10,7,22,19,20,21,23,24,25,26/E:(24,25)/F:m/E:m/CRV:26.6/rA:51cCCCCCCCCCCCCCCCCCCNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;s6;s5d7;d3s7;;;s11;s11;;s14;s8;s15;s10;s4d5;s10s12s14;s13s15;s18;d10;;;s9s21d24d25;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s22;s22;s22;/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;-.0581,-7.1034,0;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;.5077,-7.928,0;3.4848,1.0014,0;.3732,-6.2012,0;.8744,-3.9993,0;1.0734,-8.7526,0;-1.055,-7.1811,0;-.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;.92,-7.6451,0;.0954,-8.2109,0;1.4857,-8.4697,0;.6611,-9.0355,0;1.3563,-9.1649,0;

Duplicates ChEBI185944_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185944_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185944_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185944_p7.sdf

Formula	C₁₈H₂₅N₄O₃S
MW	377.48
InChIKey	CMKMGFAUKPAOMG-MQMHTRRKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	1.3532
PSA	106.6
MR	109.125
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.022
PM7_Total_Energy_ev	-4348.99047
PM7_Electronic_Energy_ev	-39963.18236
PM7_Dipole_Debye	15.39102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.006
PM7_LUMO_Energy_ev	-4.266
PM7_COSMO_Area_square_ang	317.32
PM7_COSMO_Volue_cubic_ang	436.28
PM7_Electron_Affinity_ev	4.266
PM7_Ionization_Energy_ev	12.006
PM7_Energy_Gap_ev	7.74
PM7_Global_Hardness_ev	3.87
PM7_Global_Softness_ev	0.25839793281653745
PM7_Chemical_Potential_ev	-8.136
PM7_Electronigativity_ev	8.136
PM7_Back_Donation_Energy_ev	-0.9675
PM7_Electrophilicity_ev	8.552260465116278
OPENEYE_Name	[2-[(3~{S},4~{R})-3-methyl-4-[(4-methyl-5-isoquinolyl)sulfonyl]-1,4-diazepan-1-yl]-2-oxo-ethyl]ammonium
SMILES	c1cc2cncc(c2c(c1)S(=O)(=O)N3CCCN(CC3C)C(=O)C[NH3+])C
Canonical_SMILES	[NH3+]CC(=O)N1CCCN([C@H](C1)C)S(=O)(=O)c1cccc2c1c(C)cnc2
InChI	1/C18H24N4O3S/c1-13-10-20-11-15-5-3-6-16(18(13)15)26(24,25)22-8-4-7-21(12-14(22)2)17(23)9-19/h3,5-6,10-11,14H,4,7-9,12,19H2,1-2H3/p+1/fC18H25N4O3S/h19H/q+1
InChI_3D	1S/C18H24N4O3S/c1-13-10-20-11-15-5-3-6-16(18(13)15)26(24,25)22-8-4-7-21(12-14(22)2)17(23)9-19/h3,5-6,10-11,14H,4,7-9,12,19H2,1-2H3/p+1/t14-/m0/s1
AuxInfo	1/1/N:16,17,1,11,2,3,12,13,18,5,4,14,8,15,6,9,10,7,22,19,20,21,23,24,25,26/E:(24,25)/F:m/E:m/CRV:26.6/rA:51cCCCCCCCCCCCCCCCCCCNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;s6;s5d7;d3s7;;;s11;s11;;s14;s8;s15;s10;s4d5;s10s12s14;s13s15;s18;d10;;;s9s21d24d25;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s22;s22;s22;/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;-.0581,-7.1034,0;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;.5077,-7.928,0;3.4848,1.0014,0;.3732,-6.2012,0;.8744,-3.9993,0;1.0734,-8.7526,0;-1.055,-7.1811,0;-.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;.92,-7.6451,0;.0954,-8.2109,0;1.4857,-8.4697,0;.6611,-9.0355,0;1.3563,-9.1649,0;
Duplicates	ChEBI185944_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185944_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185944_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185944_p7.sdf