CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12165_p7 (9906)

Formula C₂₄H₃₁ClN₇O₃S

MW 533.07

InChIKey GOFXWTVKPWJNGD-VERVNEOFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.63

logP 3.4073

PSA 135.93

MR 148.446

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.0922

PM7_Total_Energy_ev -5992.40552

PM7_Electronic_Energy_ev -62460.09351

PM7_Dipole_Debye 14.62467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.543

PM7_LUMO_Energy_ev -3.592

PM7_COSMO_Area_square_ang 451.8

PM7_COSMO_Volue_cubic_ang 603.5

PM7_Electron_Affinity_ev 3.592

PM7_Ionization_Energy_ev 11.543

PM7_Energy_Gap_ev 7.951

PM7_Global_Hardness_ev 3.9755

PM7_Global_Softness_ev 0.2515406867060747

PM7_Chemical_Potential_ev -7.5675

PM7_Electronigativity_ev 7.5675

PM7_Back_Donation_Energy_ev -0.993875

PM7_Electrophilicity_ev 7.202497327380204

OPENEYE_Name [(1~{R},3~{S})-1-[2-[(2~{S})-1-[5-chloro-2-(methanesulfonamido)benzoyl]-2-piperidyl]-6-methyl-pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]ammonium

SMILES c1cc(cc(c1NS(=O)(=O)C)C(=O)N2CCCCC2c3cc4nc(c(cn4n3)C)N5CCC(C5)[NH3+])Cl

Canonical_SMILES Clc1ccc(c(c1)C(=O)N1CCCC[C@H]1c1nn2c(c1)nc(c(c2)C)N1CC[C@@H](C1)[NH3+])NS(=O)(=O)C

InChI 1/C24H30ClN7O3S/c1-15-13-32-22(27-23(15)30-10-8-17(26)14-30)12-20(28-32)21-5-3-4-9-31(21)24(33)18-11-16(25)6-7-19(18)29-36(2,34)35/h6-7,11-13,17,21,29H,3-5,8-10,14,26H2,1-2H3/p+1/fC24H31ClN7O3S/h26H/q+1

InChI_3D 1S/C24H30ClN7O3S/c1-15-13-32-22(27-23(15)30-10-8-17(26)14-30)12-20(28-32)21-5-3-4-9-31(21)24(33)18-11-16(25)6-7-19(18)29-36(2,34)35/h6-7,11-13,17,21,29H,3-5,8-10,14,26H2,1-2H3/p+1/t17-,21-/m0/s1

AuxInfo 1/1/N:23,24,14,15,16,2,1,17,18,19,3,4,10,20,11,7,22,5,6,8,21,9,12,13,36,30,26,25,31,28,29,27,32,33,34,35/E:(34,35)/F:m/E:m/CRV:36.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d5;s2d3;s4;d4;;d10;s11;s5;;s14;s14;;s15;s17;;s8s16;s17s20;s11;;d8;s9d12;s9s10s25;s12s19s20;s13s18s21;s22;s6;d13;;;s24s31d33d34;s7;s1;s2;s3;s4;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s30;s30;s31;s30;/rC:8.9163,-3.759,0;9.686,-3.1125,0;8.57,-1.784,0;2.6938,-1.3184,0;7.8003,-2.4306,0;7.9774,-3.4148,0;9.5167,-2.1217,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,.5079,0;;0,-1.0058,0;6.1546,-1.8354,0;5.6259,1.1282,0;6.5673,.7908,0;4.8592,.4861,0;-1.9473,-2.7152,0;6.7438,-.1988,0;-.9704,-2.5019,0;-1.7844,-1.1015,0;5.0358,-.5035,0;-2.4506,-1.8493,0;-.8675,.4975,0;6.9859,-6.5099,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;-.8653,-1.507,0;5.979,-.8509,0;-3.6275,-.5542,0;6.6374,-4.5405,0;5.3899,-2.4797,0;5.827,-5.6994,0;7.7964,-5.351,0;6.8117,-5.5252,0;10.2824,-1.4784,0;9.0027,-4.2515,0;10.1554,-3.2846,0;8.4814,-1.2919,0;2.8483,-1.7939,0;.868,1.0079,0;5.2425,1.4492,0;5.8746,1.562,0;6.6521,1.2836,0;7.0673,.7923,0;4.3896,.3146,0;4.6092,.9191,0;-2.4033,-2.9203,0;-1.7906,-3.19,0;7.213,-.0259,0;6.9964,-.6303,0;-.9164,-2.9989,0;-.4704,-2.5011,0;-1.5361,-.6675,0;-2.1903,-.8095,0;4.948,-.9957,0;-2.854,-2.1447,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6187,.9312,0;7.4782,-6.4228,0;6.4935,-6.597,0;7.073,-7.0022,0;-3.2574,-.2179,0;-3.9975,-.8904,0;6.1675,-4.3697,0;-3.9637,-.1841,0;

Duplicates DB12165_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12165_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12165_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12165_p7.sdf

Formula	C₂₄H₃₁ClN₇O₃S
MW	533.07
InChIKey	GOFXWTVKPWJNGD-VERVNEOFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.63
logP	3.4073
PSA	135.93
MR	148.446
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.0922
PM7_Total_Energy_ev	-5992.40552
PM7_Electronic_Energy_ev	-62460.09351
PM7_Dipole_Debye	14.62467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.543
PM7_LUMO_Energy_ev	-3.592
PM7_COSMO_Area_square_ang	451.8
PM7_COSMO_Volue_cubic_ang	603.5
PM7_Electron_Affinity_ev	3.592
PM7_Ionization_Energy_ev	11.543
PM7_Energy_Gap_ev	7.951
PM7_Global_Hardness_ev	3.9755
PM7_Global_Softness_ev	0.2515406867060747
PM7_Chemical_Potential_ev	-7.5675
PM7_Electronigativity_ev	7.5675
PM7_Back_Donation_Energy_ev	-0.993875
PM7_Electrophilicity_ev	7.202497327380204
OPENEYE_Name	[(1~{R},3~{S})-1-[2-[(2~{S})-1-[5-chloro-2-(methanesulfonamido)benzoyl]-2-piperidyl]-6-methyl-pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]ammonium
SMILES	c1cc(cc(c1NS(=O)(=O)C)C(=O)N2CCCCC2c3cc4nc(c(cn4n3)C)N5CCC(C5)[NH3+])Cl
Canonical_SMILES	Clc1ccc(c(c1)C(=O)N1CCCC[C@H]1c1nn2c(c1)nc(c(c2)C)N1CC[C@@H](C1)[NH3+])NS(=O)(=O)C
InChI	1/C24H30ClN7O3S/c1-15-13-32-22(27-23(15)30-10-8-17(26)14-30)12-20(28-32)21-5-3-4-9-31(21)24(33)18-11-16(25)6-7-19(18)29-36(2,34)35/h6-7,11-13,17,21,29H,3-5,8-10,14,26H2,1-2H3/p+1/fC24H31ClN7O3S/h26H/q+1
InChI_3D	1S/C24H30ClN7O3S/c1-15-13-32-22(27-23(15)30-10-8-17(26)14-30)12-20(28-32)21-5-3-4-9-31(21)24(33)18-11-16(25)6-7-19(18)29-36(2,34)35/h6-7,11-13,17,21,29H,3-5,8-10,14,26H2,1-2H3/p+1/t17-,21-/m0/s1
AuxInfo	1/1/N:23,24,14,15,16,2,1,17,18,19,3,4,10,20,11,7,22,5,6,8,21,9,12,13,36,30,26,25,31,28,29,27,32,33,34,35/E:(34,35)/F:m/E:m/CRV:36.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d5;s2d3;s4;d4;;d10;s11;s5;;s14;s14;;s15;s17;;s8s16;s17s20;s11;;d8;s9d12;s9s10s25;s12s19s20;s13s18s21;s22;s6;d13;;;s24s31d33d34;s7;s1;s2;s3;s4;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s30;s30;s31;s30;/rC:8.9163,-3.759,0;9.686,-3.1125,0;8.57,-1.784,0;2.6938,-1.3184,0;7.8003,-2.4306,0;7.9774,-3.4148,0;9.5167,-2.1217,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,.5079,0;;0,-1.0058,0;6.1546,-1.8354,0;5.6259,1.1282,0;6.5673,.7908,0;4.8592,.4861,0;-1.9473,-2.7152,0;6.7438,-.1988,0;-.9704,-2.5019,0;-1.7844,-1.1015,0;5.0358,-.5035,0;-2.4506,-1.8493,0;-.8675,.4975,0;6.9859,-6.5099,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;-.8653,-1.507,0;5.979,-.8509,0;-3.6275,-.5542,0;6.6374,-4.5405,0;5.3899,-2.4797,0;5.827,-5.6994,0;7.7964,-5.351,0;6.8117,-5.5252,0;10.2824,-1.4784,0;9.0027,-4.2515,0;10.1554,-3.2846,0;8.4814,-1.2919,0;2.8483,-1.7939,0;.868,1.0079,0;5.2425,1.4492,0;5.8746,1.562,0;6.6521,1.2836,0;7.0673,.7923,0;4.3896,.3146,0;4.6092,.9191,0;-2.4033,-2.9203,0;-1.7906,-3.19,0;7.213,-.0259,0;6.9964,-.6303,0;-.9164,-2.9989,0;-.4704,-2.5011,0;-1.5361,-.6675,0;-2.1903,-.8095,0;4.948,-.9957,0;-2.854,-2.1447,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6187,.9312,0;7.4782,-6.4228,0;6.4935,-6.597,0;7.073,-7.0022,0;-3.2574,-.2179,0;-3.9975,-.8904,0;6.1675,-4.3697,0;-3.9637,-.1841,0;
Duplicates	DB12165_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12165_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12165_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12165_p7.sdf