CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00839_p7 (952)

Formula C₁₄H₂₂N₃O₃S

MW 312.41

InChIKey OUDSBRTVNLOZBN-SHPQSRRPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 3.7886

PSA 88.09

MR 85.1961

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.43188

PM7_Total_Energy_ev -3630.97685

PM7_Electronic_Energy_ev -26843.60141

PM7_Dipole_Debye 15.18288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.245

PM7_LUMO_Energy_ev -4.934

PM7_COSMO_Area_square_ang 329

PM7_COSMO_Volue_cubic_ang 368.18

PM7_Electron_Affinity_ev 4.934

PM7_Ionization_Energy_ev 12.245

PM7_Energy_Gap_ev 7.311

PM7_Global_Hardness_ev 3.6555

PM7_Global_Softness_ev 0.2735603884557516

PM7_Chemical_Potential_ev -8.5895

PM7_Electronigativity_ev 8.5895

PM7_Back_Donation_Energy_ev -0.913875

PM7_Electrophilicity_ev 10.091575742032553

OPENEYE_Name 1-(azepan-1-ium-1-yl)-3-(p-tolylsulfonyl)urea

SMILES c1cc(ccc1C)S(=O)(=O)NC(=O)N[NH+]2CCCCCC2

Canonical_SMILES O=C(NS(=O)(=O)c1ccc(cc1)C)N[NH+]1CCCCCC1

InChI 1/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)/p+1/fC14H22N3O3S/h15-17H/q+1

InChI_3D 1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)/p+1

AuxInfo 1/1/N:14,8,9,10,11,1,2,3,4,12,13,5,6,7,16,17,15,18,19,20,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(19,20)/F:m/E:m/CRV:21.6/rA:43nCCCCCCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;s10;s11;s5;s12s13;s7s15;s7;d7;;;s6s17d19d20;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s17;s15;/rC:1.3374,8.2185,0;-.2697,8.8721,0;.9588,7.2874,0;-.6484,7.941,0;.7213,9.0062,0;-.0361,7.1439,0;-.1757,4.5018,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;1.098,9.9325,0;.5218,2.194,0;-.5524,3.5755,0;-.7896,5.2912,0;.8149,4.6387,0;.5135,5.8408,0;-1.3392,6.5943,0;-.4128,6.2176,0;1.8326,8.2877,0;-.5761,9.2673,0;1.2668,6.8935,0;-1.1439,7.874,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;.6349,10.1208,0;1.5612,9.7441,0;1.2864,10.3956,0;-1.0477,3.507,0;-1.2849,5.2228,0;.8379,2.5814,0;

Duplicates DB00839_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00839_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00839_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00839_p7.sdf

Formula	C₁₄H₂₂N₃O₃S
MW	312.41
InChIKey	OUDSBRTVNLOZBN-SHPQSRRPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	3.7886
PSA	88.09
MR	85.1961
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.43188
PM7_Total_Energy_ev	-3630.97685
PM7_Electronic_Energy_ev	-26843.60141
PM7_Dipole_Debye	15.18288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.245
PM7_LUMO_Energy_ev	-4.934
PM7_COSMO_Area_square_ang	329
PM7_COSMO_Volue_cubic_ang	368.18
PM7_Electron_Affinity_ev	4.934
PM7_Ionization_Energy_ev	12.245
PM7_Energy_Gap_ev	7.311
PM7_Global_Hardness_ev	3.6555
PM7_Global_Softness_ev	0.2735603884557516
PM7_Chemical_Potential_ev	-8.5895
PM7_Electronigativity_ev	8.5895
PM7_Back_Donation_Energy_ev	-0.913875
PM7_Electrophilicity_ev	10.091575742032553
OPENEYE_Name	1-(azepan-1-ium-1-yl)-3-(p-tolylsulfonyl)urea
SMILES	c1cc(ccc1C)S(=O)(=O)NC(=O)N[NH+]2CCCCCC2
Canonical_SMILES	O=C(NS(=O)(=O)c1ccc(cc1)C)N[NH+]1CCCCCC1
InChI	1/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)/p+1/fC14H22N3O3S/h15-17H/q+1
InChI_3D	1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)/p+1
AuxInfo	1/1/N:14,8,9,10,11,1,2,3,4,12,13,5,6,7,16,17,15,18,19,20,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(19,20)/F:m/E:m/CRV:21.6/rA:43nCCCCCCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;s10;s11;s5;s12s13;s7s15;s7;d7;;;s6s17d19d20;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s17;s15;/rC:1.3374,8.2185,0;-.2697,8.8721,0;.9588,7.2874,0;-.6484,7.941,0;.7213,9.0062,0;-.0361,7.1439,0;-.1757,4.5018,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;1.098,9.9325,0;.5218,2.194,0;-.5524,3.5755,0;-.7896,5.2912,0;.8149,4.6387,0;.5135,5.8408,0;-1.3392,6.5943,0;-.4128,6.2176,0;1.8326,8.2877,0;-.5761,9.2673,0;1.2668,6.8935,0;-1.1439,7.874,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;.6349,10.1208,0;1.5612,9.7441,0;1.2864,10.3956,0;-1.0477,3.507,0;-1.2849,5.2228,0;.8379,2.5814,0;
Duplicates	DB00839_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00839_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00839_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00839_p7.sdf