CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12165_p0 (9905)

Formula C₂₄H₃₀ClN₇O₃S

MW 532.06

InChIKey GOFXWTVKPWJNGD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.63

logP 4.8244

PSA 134.31

MR 147.189

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.3425

PM7_Total_Energy_ev -5984.37175

PM7_Electronic_Energy_ev -59739.35906

PM7_Dipole_Debye 6.53651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.125

PM7_LUMO_Energy_ev -0.566

PM7_COSMO_Area_square_ang 477.29

PM7_COSMO_Volue_cubic_ang 601.22

PM7_Electron_Affinity_ev 0.566

PM7_Ionization_Energy_ev 8.125

PM7_Energy_Gap_ev 7.559

PM7_Global_Hardness_ev 3.7795

PM7_Global_Softness_ev 0.2645852626008731

PM7_Chemical_Potential_ev -4.3455

PM7_Electronigativity_ev 4.3455

PM7_Back_Donation_Energy_ev -0.944875

PM7_Electrophilicity_ev 2.4981307381928826

OPENEYE_Name ~{N}-[2-[(2~{S})-2-[5-[(3~{S})-3-aminopyrrolidin-1-yl]-6-methyl-pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chloro-phenyl]methanesulfonamide

SMILES c1cc(cc(c1NS(=O)(=O)C)C(=O)N2CCCCC2c3cc4nc(c(cn4n3)C)N5CCC(C5)N)Cl

Canonical_SMILES N[C@H]1CCN(C1)c1nc2cc(nn2cc1C)[C@@H]1CCCCN1C(=O)c1cc(Cl)ccc1NS(=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

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/t17-,21-/m0/s1

AuxInfo 1/0/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)/CRV:36.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.1007,-2.2203,0;6.7438,-.1988,0;-2.4296,-1.4791,0;-1.6198,-2.882,0;5.0358,-.5035,0;-2.6,-3.0877,0;-.8675,.4975,0;6.9859,-6.5099,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;-1.5143,-1.8829,0;5.979,-.8509,0;-2.0622,-4.753,0;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;-3.5055,-2.5138,0;-3.4346,-1.8481,0;7.213,-.0259,0;6.9964,-.6303,0;-2.8339,-1.1849,0;-2.1801,-1.0457,0;-1.1198,-2.8826,0;-1.5685,-3.3793,0;4.948,-.9957,0;-3.057,-3.2906,0;-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;-1.5733,-4.8578,0;-2.3974,-5.124,0;6.1675,-4.3697,0;

Duplicates DB12165_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12165_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12165_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12165_p0.sdf

Formula	C₂₄H₃₀ClN₇O₃S
MW	532.06
InChIKey	GOFXWTVKPWJNGD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.63
logP	4.8244
PSA	134.31
MR	147.189
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.3425
PM7_Total_Energy_ev	-5984.37175
PM7_Electronic_Energy_ev	-59739.35906
PM7_Dipole_Debye	6.53651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.125
PM7_LUMO_Energy_ev	-0.566
PM7_COSMO_Area_square_ang	477.29
PM7_COSMO_Volue_cubic_ang	601.22
PM7_Electron_Affinity_ev	0.566
PM7_Ionization_Energy_ev	8.125
PM7_Energy_Gap_ev	7.559
PM7_Global_Hardness_ev	3.7795
PM7_Global_Softness_ev	0.2645852626008731
PM7_Chemical_Potential_ev	-4.3455
PM7_Electronigativity_ev	4.3455
PM7_Back_Donation_Energy_ev	-0.944875
PM7_Electrophilicity_ev	2.4981307381928826
OPENEYE_Name	~{N}-[2-[(2~{S})-2-[5-[(3~{S})-3-aminopyrrolidin-1-yl]-6-methyl-pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chloro-phenyl]methanesulfonamide
SMILES	c1cc(cc(c1NS(=O)(=O)C)C(=O)N2CCCCC2c3cc4nc(c(cn4n3)C)N5CCC(C5)N)Cl
Canonical_SMILES	N[C@H]1CCN(C1)c1nc2cc(nn2cc1C)[C@@H]1CCCCN1C(=O)c1cc(Cl)ccc1NS(=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
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/t17-,21-/m0/s1
AuxInfo	1/0/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)/CRV:36.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.1007,-2.2203,0;6.7438,-.1988,0;-2.4296,-1.4791,0;-1.6198,-2.882,0;5.0358,-.5035,0;-2.6,-3.0877,0;-.8675,.4975,0;6.9859,-6.5099,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;-1.5143,-1.8829,0;5.979,-.8509,0;-2.0622,-4.753,0;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;-3.5055,-2.5138,0;-3.4346,-1.8481,0;7.213,-.0259,0;6.9964,-.6303,0;-2.8339,-1.1849,0;-2.1801,-1.0457,0;-1.1198,-2.8826,0;-1.5685,-3.3793,0;4.948,-.9957,0;-3.057,-3.2906,0;-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;-1.5733,-4.8578,0;-2.3974,-5.124,0;6.1675,-4.3697,0;
Duplicates	DB12165_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12165_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12165_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12165_p0.sdf