CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12229_p0_t0 (9976)

Formula C₂₂H₂₃N₃O₃S

MW 409.5

InChIKey NXQGEDVQXVTCDA-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.29

logP 4.9602

PSA 83.67

MR 114.154

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.31996

PM7_Total_Energy_ev -4631.55886

PM7_Electronic_Energy_ev -40652.22838

PM7_Dipole_Debye 8.71851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.814

PM7_LUMO_Energy_ev -1.105

PM7_COSMO_Area_square_ang 385.53

PM7_COSMO_Volue_cubic_ang 486.24

PM7_Electron_Affinity_ev 1.105

PM7_Ionization_Energy_ev 8.814

PM7_Energy_Gap_ev 7.709

PM7_Global_Hardness_ev 3.8545

PM7_Global_Softness_ev 0.2594370216629913

PM7_Chemical_Potential_ev -4.9595

PM7_Electronigativity_ev 4.9595

PM7_Back_Donation_Energy_ev -0.963625

PM7_Electrophilicity_ev 3.190639544688027

OPENEYE_Name ~{N},~{N}-dimethyl-3-[[3-(1-naphthylsulfonyl)-1~{H}-indazol-5-yl]oxy]propan-1-amine

SMILES c1ccc2c(c1)cccc2S(=O)(=O)c3c4cc(ccc4[nH]n3)OCCCN(C)C

Canonical_SMILES CN(CCCOc1ccc2c(c1)c(n[nH]2)S(=O)(=O)c1cccc2c1cccc2)C

InChI 1/C22H23N3O3S/c1-25(2)13-6-14-28-17-11-12-20-19(15-17)22(24-23-20)29(26,27)21-10-5-8-16-7-3-4-9-18(16)21/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H23N3O3S/c1-25(2)13-6-14-28-17-11-12-20-19(15-17)22(24-23-20)29(26,27)21-10-5-8-16-7-3-4-9-18(16)21/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,23,24)

AuxInfo 1/1/N:18,19,1,2,3,20,4,6,5,9,8,7,21,22,10,11,15,12,13,14,16,17,24,23,25,26,27,28,29/E:(1,2)(26,27)/F:m/E:m/CRV:29.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;d7;s3;;d4s6;d5s11;s10;s7d13;s8d10;d9s12;s13;;;;s20;s20;d17;s14s23;s18s19s21;;;s15s22;s16s17d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:1.5308,-5.1648,0;1.2227,-4.2075,0;4.8378,-4.0979,0;2.5095,-5.3727,0;1.8932,-3.4581,0;4.1623,-4.8418,0;.868,1.5137,0;0,1.0058,0;4.5284,-3.141,0;.868,-.4979,0;3.1844,-4.6325,0;2.875,-3.6756,0;1.736,-.0013,0;1.736,1.0058,0;;3.5435,-2.928,0;2.6938,-.3126,0;-5.1975,.9927,0;-4.3336,2.4939,0;-2.5988,.4964,0;-3.4655,.9951,0;-1.732,-.0024,0;3.2858,.5022,0;2.6938,1.3168,0;-4.3322,1.4939,0;2.0517,-1.5726,0;3.9538,-.9547,0;-.8653,-.5012,0;3.0028,-1.2637,0;1.1958,-5.5359,0;.7336,-4.1036,0;5.3266,-4.2032,0;2.6626,-5.8487,0;1.74,-2.9822,0;4.3154,-5.3178,0;.868,2.0137,0;-.4337,1.2545,0;4.8639,-2.7702,0;.8677,-.9979,0;-4.9469,.5601,0;-5.4482,1.4254,0;-5.6302,.7421,0;-3.8336,2.4946,0;-4.8336,2.4932,0;-4.3343,2.9939,0;-2.3494,.9297,0;-2.8482,.063,0;-3.7149,.5618,0;-3.2161,1.4285,0;-1.4827,.4309,0;-1.9814,-.4358,0;2.8483,1.7923,0;

Duplicates DB12229_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12229_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12229_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12229_p0_t0.sdf

Formula	C₂₂H₂₃N₃O₃S
MW	409.5
InChIKey	NXQGEDVQXVTCDA-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.29
logP	4.9602
PSA	83.67
MR	114.154
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.31996
PM7_Total_Energy_ev	-4631.55886
PM7_Electronic_Energy_ev	-40652.22838
PM7_Dipole_Debye	8.71851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.814
PM7_LUMO_Energy_ev	-1.105
PM7_COSMO_Area_square_ang	385.53
PM7_COSMO_Volue_cubic_ang	486.24
PM7_Electron_Affinity_ev	1.105
PM7_Ionization_Energy_ev	8.814
PM7_Energy_Gap_ev	7.709
PM7_Global_Hardness_ev	3.8545
PM7_Global_Softness_ev	0.2594370216629913
PM7_Chemical_Potential_ev	-4.9595
PM7_Electronigativity_ev	4.9595
PM7_Back_Donation_Energy_ev	-0.963625
PM7_Electrophilicity_ev	3.190639544688027
OPENEYE_Name	~{N},~{N}-dimethyl-3-[[3-(1-naphthylsulfonyl)-1~{H}-indazol-5-yl]oxy]propan-1-amine
SMILES	c1ccc2c(c1)cccc2S(=O)(=O)c3c4cc(ccc4[nH]n3)OCCCN(C)C
Canonical_SMILES	CN(CCCOc1ccc2c(c1)c(n[nH]2)S(=O)(=O)c1cccc2c1cccc2)C
InChI	1/C22H23N3O3S/c1-25(2)13-6-14-28-17-11-12-20-19(15-17)22(24-23-20)29(26,27)21-10-5-8-16-7-3-4-9-18(16)21/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H23N3O3S/c1-25(2)13-6-14-28-17-11-12-20-19(15-17)22(24-23-20)29(26,27)21-10-5-8-16-7-3-4-9-18(16)21/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,23,24)
AuxInfo	1/1/N:18,19,1,2,3,20,4,6,5,9,8,7,21,22,10,11,15,12,13,14,16,17,24,23,25,26,27,28,29/E:(1,2)(26,27)/F:m/E:m/CRV:29.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;d7;s3;;d4s6;d5s11;s10;s7d13;s8d10;d9s12;s13;;;;s20;s20;d17;s14s23;s18s19s21;;;s15s22;s16s17d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:1.5308,-5.1648,0;1.2227,-4.2075,0;4.8378,-4.0979,0;2.5095,-5.3727,0;1.8932,-3.4581,0;4.1623,-4.8418,0;.868,1.5137,0;0,1.0058,0;4.5284,-3.141,0;.868,-.4979,0;3.1844,-4.6325,0;2.875,-3.6756,0;1.736,-.0013,0;1.736,1.0058,0;;3.5435,-2.928,0;2.6938,-.3126,0;-5.1975,.9927,0;-4.3336,2.4939,0;-2.5988,.4964,0;-3.4655,.9951,0;-1.732,-.0024,0;3.2858,.5022,0;2.6938,1.3168,0;-4.3322,1.4939,0;2.0517,-1.5726,0;3.9538,-.9547,0;-.8653,-.5012,0;3.0028,-1.2637,0;1.1958,-5.5359,0;.7336,-4.1036,0;5.3266,-4.2032,0;2.6626,-5.8487,0;1.74,-2.9822,0;4.3154,-5.3178,0;.868,2.0137,0;-.4337,1.2545,0;4.8639,-2.7702,0;.8677,-.9979,0;-4.9469,.5601,0;-5.4482,1.4254,0;-5.6302,.7421,0;-3.8336,2.4946,0;-4.8336,2.4932,0;-4.3343,2.9939,0;-2.3494,.9297,0;-2.8482,.063,0;-3.7149,.5618,0;-3.2161,1.4285,0;-1.4827,.4309,0;-1.9814,-.4358,0;2.8483,1.7923,0;
Duplicates	DB12229_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12229_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12229_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12229_p0_t0.sdf