CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189517_s0_t1 (103725)

Formula C₁₉H₂₅N₄O₄

MW 373.43

InChIKey IVHZMDPVHMCCKJ-NQMBICMPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 3.0122

PSA 127.31

MR 101.673

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.62152

PM7_Total_Energy_ev -4599.39622

PM7_Electronic_Energy_ev -37647.07211

PM7_Dipole_Debye 21.66579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.61

PM7_LUMO_Energy_ev 1.263

PM7_COSMO_Area_square_ang 390.32

PM7_COSMO_Volue_cubic_ang 460.46

PM7_Electron_Affinity_ev -1.263

PM7_Ionization_Energy_ev 4.61

PM7_Energy_Gap_ev 5.873

PM7_Global_Hardness_ev 2.9365

PM7_Global_Softness_ev 0.34054146092286736

PM7_Chemical_Potential_ev -1.6735

PM7_Electronigativity_ev 1.6735

PM7_Back_Donation_Energy_ev -0.734125

PM7_Electrophilicity_ev 0.4768605908394347

OPENEYE_Name 5-[3-[[(1~{S})-1-carbamoyl-2,2-dimethyl-propyl]carbamoyl]indazol-1-yl]pentanoate

SMILES c1ccc2c(c1)c(nn2CCCCC(=O)[O-])C(=O)NC(C(=O)N)C(C)(C)C

Canonical_SMILES OC(=O)CCCCn1nc(c2c1cccc2)C(=O)N[C@@H](C(C)(C)C)C(=O)N

InChI 1/C19H26N4O4/c1-19(2,3)16(17(20)26)21-18(27)15-12-8-4-5-9-13(12)23(22-15)11-7-6-10-14(24)25/h4-5,8-9,16H,6-7,10-11H2,1-3H3,(H2,20,26)(H,21,27)(H,24,25)/p-1/fC19H25N4O4/h21H,20H2/q-1

InChI_3D 1S/C19H26N4O4/c1-19(2,3)16(17(20)26)21-18(27)15-12-8-4-5-9-13(12)23(22-15)11-7-6-10-14(24)25/h4-5,8-9,16H,6-7,10-11H2,1-3H3,(H2,20,26)(H,21,27)(H,24,25)/t16-/m1/s1

AuxInfo 1/1/N:11,12,13,1,2,15,16,3,4,14,17,5,6,10,7,18,9,8,19,22,23,20,21,26,27,25,24/E:(1,2,3)(24,25)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCNNNNOOOO-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;;;;;;s10;s14;s15;s16;s9;s11s12s13s18;d7;s6s17s20;s9;s8s18;d8;d9;d10;s10;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;s22;s23;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;3.0028,-1.2637,0;5.2409,-2.1137,0;4.2391,6.072,0;4.9078,-4.3248,0;3.6478,-3.6827,0;5.5499,-3.0648,0;3.93,5.121,0;3.621,4.1699,0;3.3119,3.2189,0;3.0029,2.2678,0;4.2899,-2.4227,0;4.5988,-3.3738,0;3.2858,.5022,0;2.6938,1.3168,0;5.4489,-1.1356,0;3.9809,-1.4716,0;2.3336,-2.0068,0;5.9841,-2.7829,0;5.2172,6.2799,0;3.5699,6.8152,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;5.3834,-4.1704,0;4.4323,-4.4793,0;5.0623,-4.8004,0;3.8023,-4.1583,0;3.4933,-3.2072,0;3.1722,-3.8372,0;5.3954,-2.5893,0;5.7044,-3.5403,0;6.0255,-2.9103,0;4.4055,4.9665,0;3.4545,5.2755,0;4.0965,4.0154,0;3.1454,4.3245,0;3.7874,3.0644,0;2.8364,3.3734,0;3.4784,2.1133,0;2.5273,2.4224,0;3.8143,-2.5772,0;5.0774,-.801,0;5.9244,-.9811,0;4.3155,-1.1001,0;

Duplicates ChEBI189517_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189517_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189517_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189517_s0_t1.sdf

Formula	C₁₉H₂₅N₄O₄
MW	373.43
InChIKey	IVHZMDPVHMCCKJ-NQMBICMPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	3.0122
PSA	127.31
MR	101.673
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.62152
PM7_Total_Energy_ev	-4599.39622
PM7_Electronic_Energy_ev	-37647.07211
PM7_Dipole_Debye	21.66579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.61
PM7_LUMO_Energy_ev	1.263
PM7_COSMO_Area_square_ang	390.32
PM7_COSMO_Volue_cubic_ang	460.46
PM7_Electron_Affinity_ev	-1.263
PM7_Ionization_Energy_ev	4.61
PM7_Energy_Gap_ev	5.873
PM7_Global_Hardness_ev	2.9365
PM7_Global_Softness_ev	0.34054146092286736
PM7_Chemical_Potential_ev	-1.6735
PM7_Electronigativity_ev	1.6735
PM7_Back_Donation_Energy_ev	-0.734125
PM7_Electrophilicity_ev	0.4768605908394347
OPENEYE_Name	5-[3-[[(1~{S})-1-carbamoyl-2,2-dimethyl-propyl]carbamoyl]indazol-1-yl]pentanoate
SMILES	c1ccc2c(c1)c(nn2CCCCC(=O)[O-])C(=O)NC(C(=O)N)C(C)(C)C
Canonical_SMILES	OC(=O)CCCCn1nc(c2c1cccc2)C(=O)N[C@@H](C(C)(C)C)C(=O)N
InChI	1/C19H26N4O4/c1-19(2,3)16(17(20)26)21-18(27)15-12-8-4-5-9-13(12)23(22-15)11-7-6-10-14(24)25/h4-5,8-9,16H,6-7,10-11H2,1-3H3,(H2,20,26)(H,21,27)(H,24,25)/p-1/fC19H25N4O4/h21H,20H2/q-1
InChI_3D	1S/C19H26N4O4/c1-19(2,3)16(17(20)26)21-18(27)15-12-8-4-5-9-13(12)23(22-15)11-7-6-10-14(24)25/h4-5,8-9,16H,6-7,10-11H2,1-3H3,(H2,20,26)(H,21,27)(H,24,25)/t16-/m1/s1
AuxInfo	1/1/N:11,12,13,1,2,15,16,3,4,14,17,5,6,10,7,18,9,8,19,22,23,20,21,26,27,25,24/E:(1,2,3)(24,25)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCNNNNOOOO-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;;;;;;s10;s14;s15;s16;s9;s11s12s13s18;d7;s6s17s20;s9;s8s18;d8;d9;d10;s10;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;s22;s23;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;3.0028,-1.2637,0;5.2409,-2.1137,0;4.2391,6.072,0;4.9078,-4.3248,0;3.6478,-3.6827,0;5.5499,-3.0648,0;3.93,5.121,0;3.621,4.1699,0;3.3119,3.2189,0;3.0029,2.2678,0;4.2899,-2.4227,0;4.5988,-3.3738,0;3.2858,.5022,0;2.6938,1.3168,0;5.4489,-1.1356,0;3.9809,-1.4716,0;2.3336,-2.0068,0;5.9841,-2.7829,0;5.2172,6.2799,0;3.5699,6.8152,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;5.3834,-4.1704,0;4.4323,-4.4793,0;5.0623,-4.8004,0;3.8023,-4.1583,0;3.4933,-3.2072,0;3.1722,-3.8372,0;5.3954,-2.5893,0;5.7044,-3.5403,0;6.0255,-2.9103,0;4.4055,4.9665,0;3.4545,5.2755,0;4.0965,4.0154,0;3.1454,4.3245,0;3.7874,3.0644,0;2.8364,3.3734,0;3.4784,2.1133,0;2.5273,2.4224,0;3.8143,-2.5772,0;5.0774,-.801,0;5.9244,-.9811,0;4.3155,-1.1001,0;
Duplicates	ChEBI189517_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189517_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189517_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189517_s0_t1.sdf