CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194457 (2537070)

Formula C₂₇H₃₀N₆O₄S

MW 534.63

InChIKey JCVPRCJMVAWOBT-OZPCLNHUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 7

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.07

logP 4.942

PSA 148.14

MR 145.696

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.41944

PM7_Total_Energy_ev -6192.7117

PM7_Electronic_Energy_ev -61777.66766

PM7_Dipole_Debye 10.34239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.834

PM7_LUMO_Energy_ev -1.693

PM7_COSMO_Area_square_ang 493.03

PM7_COSMO_Volue_cubic_ang 623.73

PM7_Electron_Affinity_ev 1.693

PM7_Ionization_Energy_ev 8.834

PM7_Energy_Gap_ev 7.141

PM7_Global_Hardness_ev 3.5705

PM7_Global_Softness_ev 0.2800728189329226

PM7_Chemical_Potential_ev -5.2635

PM7_Electronigativity_ev 5.2635

PM7_Back_Donation_Energy_ev -0.892625

PM7_Electrophilicity_ev 3.8796292185968353

OPENEYE_Name 2-amino-5-[7-cyclobutylsulfonyl-2-[(1~{S})-1-cyclopropylethyl]-1-oxo-isoindolin-5-yl]-~{N}-cyclopropyl-pyrazolo[1,5-a]pyrimidine-3-carboxamide

SMILES c1c(cc(c2c1CN(C2=O)C(C3CC3)C)S(=O)(=O)C4CCC4)c5ccn6c(n5)c(c(n6)N)C(=O)NC7CC7

Canonical_SMILES C[C@H](N1Cc2c(C1=O)c(cc(c2)c1ccn2c(n1)c(C(=O)NC1CC1)c(n2)N)S(=O)(=O)C1CCC1)C1CC1

InChI 1/C27H30N6O4S/c1-14(15-5-6-15)32-13-17-11-16(12-21(22(17)27(32)35)38(36,37)19-3-2-4-19)20-9-10-33-25(30-20)23(24(28)31-33)26(34)29-18-7-8-18/h9-12,14-15,18-19H,2-8,13H2,1H3,(H2,28,31)(H,29,34)/f/h29H,28H2

InChI_3D 1S/C27H30N6O4S/c1-14(15-5-6-15)32-13-17-11-16(12-21(22(17)27(32)35)38(36,37)19-3-2-4-19)20-9-10-33-25(30-20)23(24(28)31-33)26(34)29-18-7-8-18/h9-12,14-15,18-19H,2-8,13H2,1H3,(H2,28,31)(H,29,34)/t14-/m0/s1

AuxInfo 1/1/N:26,16,21,22,17,18,19,20,10,11,1,2,15,27,23,3,6,24,25,12,7,4,5,8,9,14,13,32,33,29,28,31,30,35,34,36,37,38/E:(3,4)(5,6)(7,8)(36,37)/F:m/E:m/CRV:38.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;;s1d4;d2s4;s5;d5;;d10;s3s10;s4;s5;s6;;;s17;;s19;s16;s16;s17s18;s19s20;s21s22;;s23s26;d8;s9d12;s9s11s28;s13s15s27;s8;s14s24;d13;d14;;;s7s25d36d37;s1;s2;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s26;s27;s32;s32;s33;/rC:.868,1.5137,0;;0,1.0058,0;1.736,-.0013,0;-1.9474,3.9909,0;1.736,1.0058,0;.868,-.4979,0;-2.9492,4.0946,0;-1.7366,3.006,0;-1.7378,.9991,0;-2.6124,1.4955,0;-.8675,1.5033,0;2.6938,-.3126,0;-1.2794,4.735,0;2.6938,1.3168,0;1.8659,-4.2485,0;5.2722,2.427,0;4.6297,3.1932,0;-1.5391,7.2187,0;-.5491,7.3597,0;1.8664,-3.2485,0;.8659,-4.2479,0;4.2857,2.2523,0;-.9217,6.4297,0;.8664,-3.2479,0;4.2859,-.4977,0;4.2858,.5023,0;-3.3573,3.174,0;-.8718,2.5039,0;-2.608,2.5012,0;3.2858,.5022,0;-3.4506,4.9599,0;-1.5898,5.6856,0;3.0028,-1.2637,0;-.3009,4.5285,0;1.8674,-1.4985,0;-.1326,-1.4973,0;.8674,-1.4979,0;.868,2.0137,0;-.4327,-.2506,0;-1.7356,.4991,0;-3.045,1.2449,0;2.4905,1.7736,0;3.1268,1.5668,0;1.8656,-4.7485,0;2.3659,-4.2487,0;5.7052,2.677,0;5.4434,1.9572,0;4.1969,3.4437,0;4.9513,3.5761,0;-1.6943,7.694,0;-1.9803,6.9835,0;-.0598,7.257,0;-.5328,7.8594,0;2.3664,-3.2487,0;1.8667,-2.7485,0;.3659,-4.2476,0;.8656,-4.7479,0;3.7934,2.3394,0;-.4971,6.1657,0;.3664,-3.2476,0;3.7859,-.4978,0;4.2859,-.9977,0;4.7859,-.4977,0;4.7858,.5023,0;-3.9506,4.9591,0;-3.2012,5.3933,0;-2.079,5.7888,0;

Duplicates CHEMBL5194457

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194457.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194457.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194457.sdf

Formula	C₂₇H₃₀N₆O₄S
MW	534.63
InChIKey	JCVPRCJMVAWOBT-OZPCLNHUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	7
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.07
logP	4.942
PSA	148.14
MR	145.696
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.41944
PM7_Total_Energy_ev	-6192.7117
PM7_Electronic_Energy_ev	-61777.66766
PM7_Dipole_Debye	10.34239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.834
PM7_LUMO_Energy_ev	-1.693
PM7_COSMO_Area_square_ang	493.03
PM7_COSMO_Volue_cubic_ang	623.73
PM7_Electron_Affinity_ev	1.693
PM7_Ionization_Energy_ev	8.834
PM7_Energy_Gap_ev	7.141
PM7_Global_Hardness_ev	3.5705
PM7_Global_Softness_ev	0.2800728189329226
PM7_Chemical_Potential_ev	-5.2635
PM7_Electronigativity_ev	5.2635
PM7_Back_Donation_Energy_ev	-0.892625
PM7_Electrophilicity_ev	3.8796292185968353
OPENEYE_Name	2-amino-5-[7-cyclobutylsulfonyl-2-[(1~{S})-1-cyclopropylethyl]-1-oxo-isoindolin-5-yl]-~{N}-cyclopropyl-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILES	c1c(cc(c2c1CN(C2=O)C(C3CC3)C)S(=O)(=O)C4CCC4)c5ccn6c(n5)c(c(n6)N)C(=O)NC7CC7
Canonical_SMILES	C[C@H](N1Cc2c(C1=O)c(cc(c2)c1ccn2c(n1)c(C(=O)NC1CC1)c(n2)N)S(=O)(=O)C1CCC1)C1CC1
InChI	1/C27H30N6O4S/c1-14(15-5-6-15)32-13-17-11-16(12-21(22(17)27(32)35)38(36,37)19-3-2-4-19)20-9-10-33-25(30-20)23(24(28)31-33)26(34)29-18-7-8-18/h9-12,14-15,18-19H,2-8,13H2,1H3,(H2,28,31)(H,29,34)/f/h29H,28H2
InChI_3D	1S/C27H30N6O4S/c1-14(15-5-6-15)32-13-17-11-16(12-21(22(17)27(32)35)38(36,37)19-3-2-4-19)20-9-10-33-25(30-20)23(24(28)31-33)26(34)29-18-7-8-18/h9-12,14-15,18-19H,2-8,13H2,1H3,(H2,28,31)(H,29,34)/t14-/m0/s1
AuxInfo	1/1/N:26,16,21,22,17,18,19,20,10,11,1,2,15,27,23,3,6,24,25,12,7,4,5,8,9,14,13,32,33,29,28,31,30,35,34,36,37,38/E:(3,4)(5,6)(7,8)(36,37)/F:m/E:m/CRV:38.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;;s1d4;d2s4;s5;d5;;d10;s3s10;s4;s5;s6;;;s17;;s19;s16;s16;s17s18;s19s20;s21s22;;s23s26;d8;s9d12;s9s11s28;s13s15s27;s8;s14s24;d13;d14;;;s7s25d36d37;s1;s2;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s26;s27;s32;s32;s33;/rC:.868,1.5137,0;;0,1.0058,0;1.736,-.0013,0;-1.9474,3.9909,0;1.736,1.0058,0;.868,-.4979,0;-2.9492,4.0946,0;-1.7366,3.006,0;-1.7378,.9991,0;-2.6124,1.4955,0;-.8675,1.5033,0;2.6938,-.3126,0;-1.2794,4.735,0;2.6938,1.3168,0;1.8659,-4.2485,0;5.2722,2.427,0;4.6297,3.1932,0;-1.5391,7.2187,0;-.5491,7.3597,0;1.8664,-3.2485,0;.8659,-4.2479,0;4.2857,2.2523,0;-.9217,6.4297,0;.8664,-3.2479,0;4.2859,-.4977,0;4.2858,.5023,0;-3.3573,3.174,0;-.8718,2.5039,0;-2.608,2.5012,0;3.2858,.5022,0;-3.4506,4.9599,0;-1.5898,5.6856,0;3.0028,-1.2637,0;-.3009,4.5285,0;1.8674,-1.4985,0;-.1326,-1.4973,0;.8674,-1.4979,0;.868,2.0137,0;-.4327,-.2506,0;-1.7356,.4991,0;-3.045,1.2449,0;2.4905,1.7736,0;3.1268,1.5668,0;1.8656,-4.7485,0;2.3659,-4.2487,0;5.7052,2.677,0;5.4434,1.9572,0;4.1969,3.4437,0;4.9513,3.5761,0;-1.6943,7.694,0;-1.9803,6.9835,0;-.0598,7.257,0;-.5328,7.8594,0;2.3664,-3.2487,0;1.8667,-2.7485,0;.3659,-4.2476,0;.8656,-4.7479,0;3.7934,2.3394,0;-.4971,6.1657,0;.3664,-3.2476,0;3.7859,-.4978,0;4.2859,-.9977,0;4.7859,-.4977,0;4.7858,.5023,0;-3.9506,4.9591,0;-3.2012,5.3933,0;-2.079,5.7888,0;
Duplicates	CHEMBL5194457
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194457.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194457.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194457.sdf