CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07022_s0_p7 (6367)

Formula C₂₁H₂₂N₃O₅S

MW 428.48

InChIKey PXERBGNIBOFZOW-OWODGJEXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.77

logP 4.6319

PSA 153.12

MR 115.344

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.75506

PM7_Total_Energy_ev -5081.55147

PM7_Electronic_Energy_ev -41062.9686

PM7_Dipole_Debye 15.66764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.422

PM7_LUMO_Energy_ev -4.651

PM7_COSMO_Area_square_ang 430.38

PM7_COSMO_Volue_cubic_ang 487.51

PM7_Electron_Affinity_ev 4.651

PM7_Ionization_Energy_ev 11.422

PM7_Energy_Gap_ev 6.771

PM7_Global_Hardness_ev 3.3855

PM7_Global_Softness_ev 0.29537734455767245

PM7_Chemical_Potential_ev -8.0365

PM7_Electronigativity_ev 8.0365

PM7_Back_Donation_Energy_ev -0.846375

PM7_Electrophilicity_ev 9.538521968690002

OPENEYE_Name [amino-[8-[[3-(3-hydroxypropoxysulfonyl)benzoyl]amino]-2-naphthyl]methylene]ammonium

SMILES c1cc2ccc(cc2c(c1)NC(=O)c3cccc(c3)S(=O)(=O)OCCCO)C(=[NH2+])N

Canonical_SMILES OCCCOS(=O)(=O)c1cccc(c1)C(=O)Nc1cccc2c1cc(cc2)C(=[NH2])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)/p+1/fC21H22N3O5S/h24H,22-23H2/q+1

InChI_3D 1S/C21H22N3O5S/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,3,10-11,22-23H2,(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:m/CRV:30.6/rA:52nCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;d4;s1;s2;;;s3s4;s9d11;s6d9;s5d10;d7s12;d8s10;s13;s14;;s19;s19;d17;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;s22;/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;3.906,2.758,0;

Duplicates DB07022_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07022_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07022_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07022_s0_p7.sdf

Formula	C₂₁H₂₂N₃O₅S
MW	428.48
InChIKey	PXERBGNIBOFZOW-OWODGJEXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.77
logP	4.6319
PSA	153.12
MR	115.344
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.75506
PM7_Total_Energy_ev	-5081.55147
PM7_Electronic_Energy_ev	-41062.9686
PM7_Dipole_Debye	15.66764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.422
PM7_LUMO_Energy_ev	-4.651
PM7_COSMO_Area_square_ang	430.38
PM7_COSMO_Volue_cubic_ang	487.51
PM7_Electron_Affinity_ev	4.651
PM7_Ionization_Energy_ev	11.422
PM7_Energy_Gap_ev	6.771
PM7_Global_Hardness_ev	3.3855
PM7_Global_Softness_ev	0.29537734455767245
PM7_Chemical_Potential_ev	-8.0365
PM7_Electronigativity_ev	8.0365
PM7_Back_Donation_Energy_ev	-0.846375
PM7_Electrophilicity_ev	9.538521968690002
OPENEYE_Name	[amino-[8-[[3-(3-hydroxypropoxysulfonyl)benzoyl]amino]-2-naphthyl]methylene]ammonium
SMILES	c1cc2ccc(cc2c(c1)NC(=O)c3cccc(c3)S(=O)(=O)OCCCO)C(=[NH2+])N
Canonical_SMILES	OCCCOS(=O)(=O)c1cccc(c1)C(=O)Nc1cccc2c1cc(cc2)C(=[NH2])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)/p+1/fC21H22N3O5S/h24H,22-23H2/q+1
InChI_3D	1S/C21H22N3O5S/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,3,10-11,22-23H2,(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:m/CRV:30.6/rA:52nCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;d4;s1;s2;;;s3s4;s9d11;s6d9;s5d10;d7s12;d8s10;s13;s14;;s19;s19;d17;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;s22;/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;3.906,2.758,0;
Duplicates	DB07022_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07022_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07022_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07022_s0_p7.sdf