CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185944_p0 (100523)

Formula C₁₈H₂₄N₄O₃S

MW 376.47

InChIKey CMKMGFAUKPAOMG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 2.7703

PSA 104.98

MR 107.867

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.23793

PM7_Total_Energy_ev -4341.82241

PM7_Electronic_Energy_ev -38756.29709

PM7_Dipole_Debye 6.77205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.235

PM7_LUMO_Energy_ev -1.47

PM7_COSMO_Area_square_ang 328.72

PM7_COSMO_Volue_cubic_ang 443.32

PM7_Electron_Affinity_ev 1.47

PM7_Ionization_Energy_ev 9.235

PM7_Energy_Gap_ev 7.765

PM7_Global_Hardness_ev 3.8825

PM7_Global_Softness_ev 0.25756600128783

PM7_Chemical_Potential_ev -5.3525

PM7_Electronigativity_ev 5.3525

PM7_Back_Donation_Energy_ev -0.970625

PM7_Electrophilicity_ev 3.689537186091436

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

SMILES c1cc2cncc(c2c(c1)S(=O)(=O)N3CCCN(CC3C)C(=O)CN)C

Canonical_SMILES NCC(=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

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/t14-/m0/s1

AuxInfo 1/0/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)/CRV:26.6/rA:50cCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-.3823,-7.0301,0;1.9995,-4.6593,0;1.3724,-5.447,0;1.7792,-3.6806,0;-.2567,-4.665,0;-.0335,-3.6838,0;2.5983,-1.5053,0;-1.7835,-3.6834,0;.1834,-7.8547,0;3.4848,1.0014,0;.3724,-5.4512,0;.8736,-3.2493,0;.7492,-8.6793,0;-1.3793,-7.1077,0;-.1282,-1.5004,0;1.8718,-1.4982,0;.8718,-1.4993,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;2.614,2.0125,0;3.9121,-.2597,0;2.3111,-5.0503,0;2.4503,-4.4431,0;1.2626,-5.9348,0;1.8233,-5.6631,0;2.2792,-3.6809,0;1.8896,-3.193,0;-.7074,-4.4485,0;-.5679,-5.0563,0;-.1442,-3.1962,0;3.0983,-1.5081,0;2.0983,-1.5025,0;2.5955,-2.0053,0;-1.7834,-3.1834,0;-2.2835,-3.6832,0;-1.7836,-4.1834,0;-.2288,-8.1375,0;.5957,-7.5718,0;.5336,-9.1304,0;1.2477,-8.6404,0;

Duplicates ChEBI185944_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185944_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185944_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185944_p0.sdf

Formula	C₁₈H₂₄N₄O₃S
MW	376.47
InChIKey	CMKMGFAUKPAOMG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	2.7703
PSA	104.98
MR	107.867
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.23793
PM7_Total_Energy_ev	-4341.82241
PM7_Electronic_Energy_ev	-38756.29709
PM7_Dipole_Debye	6.77205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.235
PM7_LUMO_Energy_ev	-1.47
PM7_COSMO_Area_square_ang	328.72
PM7_COSMO_Volue_cubic_ang	443.32
PM7_Electron_Affinity_ev	1.47
PM7_Ionization_Energy_ev	9.235
PM7_Energy_Gap_ev	7.765
PM7_Global_Hardness_ev	3.8825
PM7_Global_Softness_ev	0.25756600128783
PM7_Chemical_Potential_ev	-5.3525
PM7_Electronigativity_ev	5.3525
PM7_Back_Donation_Energy_ev	-0.970625
PM7_Electrophilicity_ev	3.689537186091436
OPENEYE_Name	2-amino-1-[(3~{S},4~{R})-3-methyl-4-[(4-methyl-5-isoquinolyl)sulfonyl]-1,4-diazepan-1-yl]ethanone
SMILES	c1cc2cncc(c2c(c1)S(=O)(=O)N3CCCN(CC3C)C(=O)CN)C
Canonical_SMILES	NCC(=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
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/t14-/m0/s1
AuxInfo	1/0/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)/CRV:26.6/rA:50cCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-.3823,-7.0301,0;1.9995,-4.6593,0;1.3724,-5.447,0;1.7792,-3.6806,0;-.2567,-4.665,0;-.0335,-3.6838,0;2.5983,-1.5053,0;-1.7835,-3.6834,0;.1834,-7.8547,0;3.4848,1.0014,0;.3724,-5.4512,0;.8736,-3.2493,0;.7492,-8.6793,0;-1.3793,-7.1077,0;-.1282,-1.5004,0;1.8718,-1.4982,0;.8718,-1.4993,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;2.614,2.0125,0;3.9121,-.2597,0;2.3111,-5.0503,0;2.4503,-4.4431,0;1.2626,-5.9348,0;1.8233,-5.6631,0;2.2792,-3.6809,0;1.8896,-3.193,0;-.7074,-4.4485,0;-.5679,-5.0563,0;-.1442,-3.1962,0;3.0983,-1.5081,0;2.0983,-1.5025,0;2.5955,-2.0053,0;-1.7834,-3.1834,0;-2.2835,-3.6832,0;-1.7836,-4.1834,0;-.2288,-8.1375,0;.5957,-7.5718,0;.5336,-9.1304,0;1.2477,-8.6404,0;
Duplicates	ChEBI185944_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185944_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185944_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185944_p0.sdf