CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16236_p0 (12937)

Formula C₂₄H₂₆N₄O₃S

MW 450.55

InChIKey XAYGBKHKBBXDAK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 4.233

PSA 90.99

MR 132.094

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.37155

PM7_Total_Energy_ev -5104.32269

PM7_Electronic_Energy_ev -45931.78807

PM7_Dipole_Debye 9.79366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.91

PM7_LUMO_Energy_ev -1.873

PM7_COSMO_Area_square_ang 437.72

PM7_COSMO_Volue_cubic_ang 530.22

PM7_Electron_Affinity_ev 1.873

PM7_Ionization_Energy_ev 8.91

PM7_Energy_Gap_ev 7.037

PM7_Global_Hardness_ev 3.5185

PM7_Global_Softness_ev 0.28421202216853775

PM7_Chemical_Potential_ev -5.3915

PM7_Electronigativity_ev 5.3915

PM7_Back_Donation_Energy_ev -0.879625

PM7_Electrophilicity_ev 4.130776218559045

OPENEYE_Name ~{N}-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

SMILES c1cc2cccnc2c(c1)S(=O)(=O)Nc3ccc(cc3)C(=O)N4CCN(CC4)CC5CC5

Canonical_SMILES O=C(c1ccc(cc1)NS(=O)(=O)c1cccc2c1nccc2)N1CCN(CC1)CC1CC1

InChI 1/C24H26N4O3S/c29-24(28-15-13-27(14-16-28)17-18-6-7-18)20-8-10-21(11-9-20)26-32(30,31)22-5-1-3-19-4-2-12-25-23(19)22/h1-5,8-12,18,26H,6-7,13-17H2

InChI_3D 1S/C24H26N4O3S/c29-24(28-15-13-27(14-16-28)17-18-6-7-18)20-8-10-21(11-9-20)26-32(30,31)22-5-1-3-19-4-2-12-25-23(19)22/h1-5,8-12,18,26H,6-7,13-17H2

AuxInfo 1/0/N:1,2,3,4,9,17,18,5,6,7,8,10,21,22,19,20,24,23,11,12,14,15,13,16,25,28,27,26,29,30,31,32/E:(6,7)(8,9)(10,11)(13,14)(15,16)(30,31)/CRV:32.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;s1;s2;s3s4;s5d6;d11;s7d8;d9s13;s12;;s17;;;s19;s20;s17s18;s23;d10s13;s16s19s20;s21s22s24;s14;d16;;;s15s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s28;/rC:;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;4.1302,4.3987,0;3.2627,5.9012,0;3.2597,3.8961,0;2.3922,5.3986,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;4.1273,5.3987,0;1.7414,1.0089,0;2.3862,4.3935,0;.8707,1.5185,0;5.6428,6.2737,0;6.6294,12.2086,0;5.9869,12.9749,0;4.7754,7.7713,0;6.5102,7.7713,0;4.7754,8.7764,0;6.5102,8.7764,0;5.6428,12.0339,0;5.6428,10.2839,0;2.6125,1.5125,0;5.6428,7.2737,0;5.6428,9.2839,0;.8707,3.5185,0;6.5089,5.7737,0;-.1293,2.5185,0;1.8707,2.5185,0;.8707,2.5185,0;-.4326,-.2506,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;4.5636,4.1493,0;3.2634,6.4012,0;3.2612,3.3961,0;1.9599,5.6499,0;-.4338,1.2576,0;3.9191,1.2491,0;7.0624,12.4586,0;6.8006,11.7388,0;5.5541,13.2253,0;6.3085,13.3577,0;4.6053,7.3011,0;4.283,7.8577,0;7.0027,7.8577,0;6.6804,7.3011,0;4.2832,8.6886,0;4.6026,9.2456,0;6.6831,9.2456,0;7.0025,8.6886,0;5.1505,12.1211,0;6.1428,10.2839,0;5.1428,10.2839,0;.4377,3.7685,0;

Duplicates DB16236_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16236_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16236_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16236_p0.sdf

Formula	C₂₄H₂₆N₄O₃S
MW	450.55
InChIKey	XAYGBKHKBBXDAK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	4.233
PSA	90.99
MR	132.094
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.37155
PM7_Total_Energy_ev	-5104.32269
PM7_Electronic_Energy_ev	-45931.78807
PM7_Dipole_Debye	9.79366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.91
PM7_LUMO_Energy_ev	-1.873
PM7_COSMO_Area_square_ang	437.72
PM7_COSMO_Volue_cubic_ang	530.22
PM7_Electron_Affinity_ev	1.873
PM7_Ionization_Energy_ev	8.91
PM7_Energy_Gap_ev	7.037
PM7_Global_Hardness_ev	3.5185
PM7_Global_Softness_ev	0.28421202216853775
PM7_Chemical_Potential_ev	-5.3915
PM7_Electronigativity_ev	5.3915
PM7_Back_Donation_Energy_ev	-0.879625
PM7_Electrophilicity_ev	4.130776218559045
OPENEYE_Name	~{N}-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILES	c1cc2cccnc2c(c1)S(=O)(=O)Nc3ccc(cc3)C(=O)N4CCN(CC4)CC5CC5
Canonical_SMILES	O=C(c1ccc(cc1)NS(=O)(=O)c1cccc2c1nccc2)N1CCN(CC1)CC1CC1
InChI	1/C24H26N4O3S/c29-24(28-15-13-27(14-16-28)17-18-6-7-18)20-8-10-21(11-9-20)26-32(30,31)22-5-1-3-19-4-2-12-25-23(19)22/h1-5,8-12,18,26H,6-7,13-17H2
InChI_3D	1S/C24H26N4O3S/c29-24(28-15-13-27(14-16-28)17-18-6-7-18)20-8-10-21(11-9-20)26-32(30,31)22-5-1-3-19-4-2-12-25-23(19)22/h1-5,8-12,18,26H,6-7,13-17H2
AuxInfo	1/0/N:1,2,3,4,9,17,18,5,6,7,8,10,21,22,19,20,24,23,11,12,14,15,13,16,25,28,27,26,29,30,31,32/E:(6,7)(8,9)(10,11)(13,14)(15,16)(30,31)/CRV:32.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;s1;s2;s3s4;s5d6;d11;s7d8;d9s13;s12;;s17;;;s19;s20;s17s18;s23;d10s13;s16s19s20;s21s22s24;s14;d16;;;s15s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s28;/rC:;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;4.1302,4.3987,0;3.2627,5.9012,0;3.2597,3.8961,0;2.3922,5.3986,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;4.1273,5.3987,0;1.7414,1.0089,0;2.3862,4.3935,0;.8707,1.5185,0;5.6428,6.2737,0;6.6294,12.2086,0;5.9869,12.9749,0;4.7754,7.7713,0;6.5102,7.7713,0;4.7754,8.7764,0;6.5102,8.7764,0;5.6428,12.0339,0;5.6428,10.2839,0;2.6125,1.5125,0;5.6428,7.2737,0;5.6428,9.2839,0;.8707,3.5185,0;6.5089,5.7737,0;-.1293,2.5185,0;1.8707,2.5185,0;.8707,2.5185,0;-.4326,-.2506,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;4.5636,4.1493,0;3.2634,6.4012,0;3.2612,3.3961,0;1.9599,5.6499,0;-.4338,1.2576,0;3.9191,1.2491,0;7.0624,12.4586,0;6.8006,11.7388,0;5.5541,13.2253,0;6.3085,13.3577,0;4.6053,7.3011,0;4.283,7.8577,0;7.0027,7.8577,0;6.6804,7.3011,0;4.2832,8.6886,0;4.6026,9.2456,0;6.6831,9.2456,0;7.0025,8.6886,0;5.1505,12.1211,0;6.1428,10.2839,0;5.1428,10.2839,0;.4377,3.7685,0;
Duplicates	DB16236_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16236_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16236_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16236_p0.sdf