CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00952_p0 (1116)

Formula C₁₇H₂₅N₃O₂S

MW 335.46

InChIKey AMKVXSZCKVJAGH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 3.4784

PSA 73.58

MR 98.3424

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.27454

PM7_Total_Energy_ev -3751.18727

PM7_Electronic_Energy_ev -28967.80955

PM7_Dipole_Debye 6.09269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.444

PM7_LUMO_Energy_ev -0.232

PM7_COSMO_Area_square_ang 364.42

PM7_COSMO_Volue_cubic_ang 409.26

PM7_Electron_Affinity_ev 0.232

PM7_Ionization_Energy_ev 8.444

PM7_Energy_Gap_ev 8.212

PM7_Global_Hardness_ev 4.106

PM7_Global_Softness_ev 0.24354603019970775

PM7_Chemical_Potential_ev -4.338

PM7_Electronigativity_ev 4.338

PM7_Back_Donation_Energy_ev -1.0265

PM7_Electrophilicity_ev 2.2915543107647345

OPENEYE_Name ~{N}-methyl-2-[3-(1-methyl-4-piperidyl)-1~{H}-indol-5-yl]ethanesulfonamide

SMILES c1cc2c(cc1CCS(=O)(=O)NC)c(c[nH]2)C3CCN(CC3)C

Canonical_SMILES CNS(=O)(=O)CCc1ccc2c(c1)c(c[nH]2)C1CCN(CC1)C

InChI 1/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3

InChI_3D 1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3

AuxInfo 1/0/N:15,14,1,2,9,10,16,11,12,17,3,4,7,13,5,6,8,20,18,19,21,22,23/E:(5,6)(8,9)(21,22)/CRV:23.6/rA:48nCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d3;s2d5;;;s9;s10;s6s9s10;;;s7;s16;s4s8;s11s12s14;s15;;;s17s20d21d22;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s20;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;;1.736,1.0058,0;3.1957,-2.9762,0;4.1166,-1.5057,0;4.0476,-3.5097,0;4.9685,-2.0393,0;3.2345,-1.9769,0;5.7858,-3.5747,0;-3.4598,-3.005,0;-.8653,-.5013,0;-1.7306,-1.0025,0;2.6938,1.3169,0;4.9383,-3.044,0;-3.4612,-2.005,0;-3.0972,-.6385,0;-2.0947,-2.3691,0;-2.5959,-1.5038,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;2.7069,-2.8708,0;3.0075,-3.4394,0;4.4512,-1.1342,0;3.8084,-1.112,0;3.7119,-3.8803,0;4.3535,-3.9052,0;5.4579,-2.1418,0;5.1554,-1.5755,0;2.7392,-2.0455,0;6.0512,-3.151,0;6.2096,-3.8401,0;5.5204,-3.9985,0;-3.9598,-3.0057,0;-2.9598,-3.0043,0;-3.459,-3.505,0;-1.1159,-.0686,0;-.6147,-.9339,0;-1.9812,-.5699,0;-1.48,-1.4352,0;2.8483,1.7924,0;-3.8946,-1.7556,0;

Duplicates DB00952_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00952_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00952_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00952_p0.sdf

Formula	C₁₇H₂₅N₃O₂S
MW	335.46
InChIKey	AMKVXSZCKVJAGH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	3.4784
PSA	73.58
MR	98.3424
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.27454
PM7_Total_Energy_ev	-3751.18727
PM7_Electronic_Energy_ev	-28967.80955
PM7_Dipole_Debye	6.09269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.444
PM7_LUMO_Energy_ev	-0.232
PM7_COSMO_Area_square_ang	364.42
PM7_COSMO_Volue_cubic_ang	409.26
PM7_Electron_Affinity_ev	0.232
PM7_Ionization_Energy_ev	8.444
PM7_Energy_Gap_ev	8.212
PM7_Global_Hardness_ev	4.106
PM7_Global_Softness_ev	0.24354603019970775
PM7_Chemical_Potential_ev	-4.338
PM7_Electronigativity_ev	4.338
PM7_Back_Donation_Energy_ev	-1.0265
PM7_Electrophilicity_ev	2.2915543107647345
OPENEYE_Name	~{N}-methyl-2-[3-(1-methyl-4-piperidyl)-1~{H}-indol-5-yl]ethanesulfonamide
SMILES	c1cc2c(cc1CCS(=O)(=O)NC)c(c[nH]2)C3CCN(CC3)C
Canonical_SMILES	CNS(=O)(=O)CCc1ccc2c(c1)c(c[nH]2)C1CCN(CC1)C
InChI	1/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3
InChI_3D	1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3
AuxInfo	1/0/N:15,14,1,2,9,10,16,11,12,17,3,4,7,13,5,6,8,20,18,19,21,22,23/E:(5,6)(8,9)(21,22)/CRV:23.6/rA:48nCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d3;s2d5;;;s9;s10;s6s9s10;;;s7;s16;s4s8;s11s12s14;s15;;;s17s20d21d22;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s20;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;;1.736,1.0058,0;3.1957,-2.9762,0;4.1166,-1.5057,0;4.0476,-3.5097,0;4.9685,-2.0393,0;3.2345,-1.9769,0;5.7858,-3.5747,0;-3.4598,-3.005,0;-.8653,-.5013,0;-1.7306,-1.0025,0;2.6938,1.3169,0;4.9383,-3.044,0;-3.4612,-2.005,0;-3.0972,-.6385,0;-2.0947,-2.3691,0;-2.5959,-1.5038,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;2.7069,-2.8708,0;3.0075,-3.4394,0;4.4512,-1.1342,0;3.8084,-1.112,0;3.7119,-3.8803,0;4.3535,-3.9052,0;5.4579,-2.1418,0;5.1554,-1.5755,0;2.7392,-2.0455,0;6.0512,-3.151,0;6.2096,-3.8401,0;5.5204,-3.9985,0;-3.9598,-3.0057,0;-2.9598,-3.0043,0;-3.459,-3.505,0;-1.1159,-.0686,0;-.6147,-.9339,0;-1.9812,-.5699,0;-1.48,-1.4352,0;2.8483,1.7924,0;-3.8946,-1.7556,0;
Duplicates	DB00952_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00952_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00952_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00952_p0.sdf