CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189517_s0_t0 (103724)

Formula C₁₉H₂₆N₄O₄

MW 374.44

InChIKey IVHZMDPVHMCCKJ-YVYMILKONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.16

logP 3.2264

PSA 130.21

MR 102.636

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.09234

PM7_Total_Energy_ev -4610.82819

PM7_Electronic_Energy_ev -38129.2722

PM7_Dipole_Debye 6.67711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.931

PM7_LUMO_Energy_ev -1.237

PM7_COSMO_Area_square_ang 389.7

PM7_COSMO_Volue_cubic_ang 461.62

PM7_Electron_Affinity_ev 1.237

PM7_Ionization_Energy_ev 8.931

PM7_Energy_Gap_ev 7.694

PM7_Global_Hardness_ev 3.847

PM7_Global_Softness_ev 0.25994281258123214

PM7_Chemical_Potential_ev -5.084

PM7_Electronigativity_ev 5.084

PM7_Back_Donation_Energy_ev -0.96175

PM7_Electrophilicity_ev 3.359378216792306

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

SMILES c1ccc2c(c1)c([n-][n+]2CCCCC(=O)O)C(=O)NC(C(=O)N)C(C)(C)C

Canonical_SMILES OC(=O)CCCCn1[nH]c(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)/f/h21,24H,20H2

InChI_3D 1S/C19H27N4O4/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/h4-5,8-9,16,22H,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:11,12,13,1,2,15,16,3,4,14,17,5,6,10,7,18,9,8,19,22,23,20,21,27,26,25,24/E:(1,2,3)/CRV:23.5/rA:53cCCCCCCCCCCCCCCCCCCCN-N+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;s4s5;d5;s7;;;;;;s10;s14;s15;s16;s9;s11s12s13s18;s7;d6s17s20;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;s27;/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;3.7245,7.2907,0;

Duplicates ChEBI189517_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189517_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189517_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189517_s0_t0.sdf

Formula	C₁₉H₂₆N₄O₄
MW	374.44
InChIKey	IVHZMDPVHMCCKJ-YVYMILKONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.16
logP	3.2264
PSA	130.21
MR	102.636
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.09234
PM7_Total_Energy_ev	-4610.82819
PM7_Electronic_Energy_ev	-38129.2722
PM7_Dipole_Debye	6.67711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.931
PM7_LUMO_Energy_ev	-1.237
PM7_COSMO_Area_square_ang	389.7
PM7_COSMO_Volue_cubic_ang	461.62
PM7_Electron_Affinity_ev	1.237
PM7_Ionization_Energy_ev	8.931
PM7_Energy_Gap_ev	7.694
PM7_Global_Hardness_ev	3.847
PM7_Global_Softness_ev	0.25994281258123214
PM7_Chemical_Potential_ev	-5.084
PM7_Electronigativity_ev	5.084
PM7_Back_Donation_Energy_ev	-0.96175
PM7_Electrophilicity_ev	3.359378216792306
OPENEYE_Name	5-[3-[[(1~{S})-1-carbamoyl-2,2-dimethyl-propyl]carbamoyl]indazol-1-ium-2-id-1-yl]pentanoic acid
SMILES	c1ccc2c(c1)c([n-][n+]2CCCCC(=O)O)C(=O)NC(C(=O)N)C(C)(C)C
Canonical_SMILES	OC(=O)CCCCn1[nH]c(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)/f/h21,24H,20H2
InChI_3D	1S/C19H27N4O4/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/h4-5,8-9,16,22H,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:11,12,13,1,2,15,16,3,4,14,17,5,6,10,7,18,9,8,19,22,23,20,21,27,26,25,24/E:(1,2,3)/CRV:23.5/rA:53cCCCCCCCCCCCCCCCCCCCN-N+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;s4s5;d5;s7;;;;;;s10;s14;s15;s16;s9;s11s12s13s18;s7;d6s17s20;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;s27;/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;3.7245,7.2907,0;
Duplicates	ChEBI189517_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189517_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189517_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189517_s0_t0.sdf