CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07022_s0_p0 (6366)

Formula C₂₁H₂₁N₃O₅S

MW 427.47

InChIKey PXERBGNIBOFZOW-FNNHFAQINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.77

logP 4.4177

PSA 150.95

MR 114.381

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.95682

PM7_Total_Energy_ev -5073.75999

PM7_Electronic_Energy_ev -40265.77464

PM7_Dipole_Debye 1.65644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.675

PM7_LUMO_Energy_ev -1.256

PM7_COSMO_Area_square_ang 435.83

PM7_COSMO_Volue_cubic_ang 480.79

PM7_Electron_Affinity_ev 1.256

PM7_Ionization_Energy_ev 8.675

PM7_Energy_Gap_ev 7.419

PM7_Global_Hardness_ev 3.7095

PM7_Global_Softness_ev 0.2695781102574471

PM7_Chemical_Potential_ev -4.9655

PM7_Electronigativity_ev 4.9655

PM7_Back_Donation_Energy_ev -0.927375

PM7_Electrophilicity_ev 3.323384586871546

OPENEYE_Name 3-hydroxypropyl 3-[(7-carbamimidoyl-1-naphthyl)carbamoyl]benzenesulfonate

SMILES c1cc2ccc(cc2c(c1)NC(=O)c3cccc(c3)S(=O)(=O)OCCCO)C(=N)N

Canonical_SMILES OCCCOS(=O)(=O)c1cccc(c1)C(=O)Nc1cccc2c1cc(cc2)C(=N)N

InChI 1/C21H21N3O5S/c22-20(23)15-9-8-14-4-2-7-19(18(14)13-15)24-21(26)16-5-1-6-17(12-16)30(27,28)29-11-3-10-25/h1-2,4-9,12-13,25H,3,10-11H2,(H3,22,23)(H,24,26)/f/h22,24H,23H2

InChI_3D 1S/C21H21N3O5S/c22-20(23)15-9-8-14-4-2-7-19(18(14)13-15)24-21(26)16-5-1-6-17(12-16)30(27,28)29-11-3-10-25/h1-2,4-9,12-13,25H,3,10-11H2,(H3,22,23)(H,24,26)

AuxInfo 1/1/N:2,1,19,3,5,8,7,4,6,20,21,10,9,11,13,14,16,12,15,17,18,22,23,24,28,25,26,27,29,30/E:(22,23)(27,28)/F:m/E:(27,28)/CRV:30.6/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;d4;s1;s2;;;s3s4;s9d11;s6d9;s5d10;d7s12;d8s10;s13;s14;;s19;s19;w17;s17;s15s18;d18;;;s20;s21;s16d26d27s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s28;/rC:;-.8678,5.5148,0;.8679,-.4978,0;2.6038,-.4989,0;-.8635,4.5148,0;3.4748,.0022,0;0,1.0057,0;.002,6.0187,0;2.6012,1.5124,0;.8717,4.5174,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;.0019,4.0135,0;.8679,1.5135,0;.8761,5.5225,0;4.3394,1.5081,0;.0019,3.0135,0;4.3373,7.5275,0;5.2026,8.0288,0;3.472,7.0263,0;4.3391,2.5081,0;5.2056,1.0084,0;.8679,2.5135,0;-.8642,2.5135,0;1.2402,6.8891,0;2.2427,5.1585,0;6.0679,8.53,0;2.6067,6.525,0;1.7414,6.0238,0;-.4327,-.2506,0;-1.3015,5.7635,0;.8677,-.9978,0;2.6037,-.9989,0;-1.2961,4.2641,0;3.9078,-.2479,0;-.4337,1.2544,0;-.0002,6.5187,0;2.5999,2.0124,0;1.3043,4.2667,0;4.588,7.0949,0;4.0867,7.9602,0;4.952,8.4614,0;5.4533,7.5961,0;3.7227,6.5936,0;3.2214,7.4589,0;4.7721,2.7583,0;5.2057,.5084,0;5.6385,1.2585,0;1.3009,2.7635,0;6.0672,9.03,0;

Duplicates DB07022_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07022_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07022_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07022_s0_p0.sdf

Formula	C₂₁H₂₁N₃O₅S
MW	427.47
InChIKey	PXERBGNIBOFZOW-FNNHFAQINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.77
logP	4.4177
PSA	150.95
MR	114.381
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.95682
PM7_Total_Energy_ev	-5073.75999
PM7_Electronic_Energy_ev	-40265.77464
PM7_Dipole_Debye	1.65644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.675
PM7_LUMO_Energy_ev	-1.256
PM7_COSMO_Area_square_ang	435.83
PM7_COSMO_Volue_cubic_ang	480.79
PM7_Electron_Affinity_ev	1.256
PM7_Ionization_Energy_ev	8.675
PM7_Energy_Gap_ev	7.419
PM7_Global_Hardness_ev	3.7095
PM7_Global_Softness_ev	0.2695781102574471
PM7_Chemical_Potential_ev	-4.9655
PM7_Electronigativity_ev	4.9655
PM7_Back_Donation_Energy_ev	-0.927375
PM7_Electrophilicity_ev	3.323384586871546
OPENEYE_Name	3-hydroxypropyl 3-[(7-carbamimidoyl-1-naphthyl)carbamoyl]benzenesulfonate
SMILES	c1cc2ccc(cc2c(c1)NC(=O)c3cccc(c3)S(=O)(=O)OCCCO)C(=N)N
Canonical_SMILES	OCCCOS(=O)(=O)c1cccc(c1)C(=O)Nc1cccc2c1cc(cc2)C(=N)N
InChI	1/C21H21N3O5S/c22-20(23)15-9-8-14-4-2-7-19(18(14)13-15)24-21(26)16-5-1-6-17(12-16)30(27,28)29-11-3-10-25/h1-2,4-9,12-13,25H,3,10-11H2,(H3,22,23)(H,24,26)/f/h22,24H,23H2
InChI_3D	1S/C21H21N3O5S/c22-20(23)15-9-8-14-4-2-7-19(18(14)13-15)24-21(26)16-5-1-6-17(12-16)30(27,28)29-11-3-10-25/h1-2,4-9,12-13,25H,3,10-11H2,(H3,22,23)(H,24,26)
AuxInfo	1/1/N:2,1,19,3,5,8,7,4,6,20,21,10,9,11,13,14,16,12,15,17,18,22,23,24,28,25,26,27,29,30/E:(22,23)(27,28)/F:m/E:(27,28)/CRV:30.6/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;d4;s1;s2;;;s3s4;s9d11;s6d9;s5d10;d7s12;d8s10;s13;s14;;s19;s19;w17;s17;s15s18;d18;;;s20;s21;s16d26d27s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s28;/rC:;-.8678,5.5148,0;.8679,-.4978,0;2.6038,-.4989,0;-.8635,4.5148,0;3.4748,.0022,0;0,1.0057,0;.002,6.0187,0;2.6012,1.5124,0;.8717,4.5174,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;.0019,4.0135,0;.8679,1.5135,0;.8761,5.5225,0;4.3394,1.5081,0;.0019,3.0135,0;4.3373,7.5275,0;5.2026,8.0288,0;3.472,7.0263,0;4.3391,2.5081,0;5.2056,1.0084,0;.8679,2.5135,0;-.8642,2.5135,0;1.2402,6.8891,0;2.2427,5.1585,0;6.0679,8.53,0;2.6067,6.525,0;1.7414,6.0238,0;-.4327,-.2506,0;-1.3015,5.7635,0;.8677,-.9978,0;2.6037,-.9989,0;-1.2961,4.2641,0;3.9078,-.2479,0;-.4337,1.2544,0;-.0002,6.5187,0;2.5999,2.0124,0;1.3043,4.2667,0;4.588,7.0949,0;4.0867,7.9602,0;4.952,8.4614,0;5.4533,7.5961,0;3.7227,6.5936,0;3.2214,7.4589,0;4.7721,2.7583,0;5.2057,.5084,0;5.6385,1.2585,0;1.3009,2.7635,0;6.0672,9.03,0;
Duplicates	DB07022_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07022_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07022_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07022_s0_p0.sdf