CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179506_p0 (95484)

Formula C₁₉H₂₇N₅O₃

MW 373.45

InChIKey OGOAWQZTZZGJEU-LCXAUUPENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 13

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 8

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 2.4982

PSA 143.1

MR 102.953

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.72353

PM7_Total_Energy_ev -4516.30869

PM7_Electronic_Energy_ev -39247.13597

PM7_Dipole_Debye 4.50765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.614

PM7_LUMO_Energy_ev -0.294

PM7_COSMO_Area_square_ang 371.25

PM7_COSMO_Volue_cubic_ang 472.65

PM7_Electron_Affinity_ev 0.294

PM7_Ionization_Energy_ev 8.614

PM7_Energy_Gap_ev 8.32

PM7_Global_Hardness_ev 4.16

PM7_Global_Softness_ev 0.2403846153846154

PM7_Chemical_Potential_ev -4.454

PM7_Electronigativity_ev 4.454

PM7_Back_Donation_Energy_ev -1.04

PM7_Electrophilicity_ev 2.3843889423076923

OPENEYE_Name (2~{S})-~{N}-(5-aminopentyl)-2-[[2-(1~{H}-indol-3-yl)acetyl]amino]butanediamide

SMILES c1ccc2c(c1)c(c[nH]2)CC(=O)NC(C(=O)NCCCCCN)CC(=O)N

Canonical_SMILES NCCCCCNC(=O)[C@@H](NC(=O)Cc1c[nH]c2c1cccc2)CC(=O)N

InChI 1/C19H27N5O3/c20-8-4-1-5-9-22-19(27)16(11-17(21)25)24-18(26)10-13-12-23-15-7-3-2-6-14(13)15/h2-3,6-7,12,16,23H,1,4-5,8-11,20H2,(H2,21,25)(H,22,27)(H,24,26)/f/h22,24H,21H2

InChI_3D 1S/C19H27N5O3/c20-8-4-1-5-9-22-19(27)16(11-17(21)25)24-18(26)10-13-12-23-15-7-3-2-6-14(13)15/h2-3,6-7,12,16,23H,1,4-5,8-11,20H2,(H2,21,25)(H,22,27)(H,24,26)/t16-/m0/s1

AuxInfo 1/1/N:14,1,2,15,16,3,4,17,18,12,13,5,7,6,8,19,10,9,11,22,21,23,20,24,26,25,27/F:m/rA:54cCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;s7s9;s10;;s14;s14;s15;s16;s11s13;s5s8;s10;s17;s11s18;s9s19;d9;d10;d11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s24;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;1.0494,-4.5268,0;3.2605,-4.8599,0;3.0028,-1.2636,0;2.0005,-4.2178,0;5.1656,-7.9211,0;5.4745,-8.8721,0;4.8566,-6.97,0;5.7835,-9.8232,0;4.5476,-6.0189,0;2.9515,-3.9088,0;2.6938,1.3169,0;.3063,-3.8576,0;6.0925,-10.7743,0;4.2387,-5.0679,0;2.6426,-2.9578,0;4.2899,-2.4226,0;.8414,-5.5049,0;2.5913,-5.603,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.155,-4.6933,0;1.846,-3.7423,0;5.6411,-7.7666,0;4.69,-8.0756,0;4.999,-9.0266,0;5.9501,-8.7177,0;5.3321,-6.8155,0;4.3811,-7.1245,0;5.308,-9.9777,0;6.259,-9.6687,0;4.0721,-6.1734,0;5.0232,-5.8644,0;3.4271,-3.7543,0;2.8483,1.7924,0;.4103,-3.3685,0;-.1692,-4.0121,0;5.7579,-11.1458,0;6.5815,-10.8783,0;4.5732,-4.6963,0;2.1535,-2.8538,0;

Duplicates ChEBI179506_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179506_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179506_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179506_p0.sdf

Formula	C₁₉H₂₇N₅O₃
MW	373.45
InChIKey	OGOAWQZTZZGJEU-LCXAUUPENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	13
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	8
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	2.4982
PSA	143.1
MR	102.953
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.72353
PM7_Total_Energy_ev	-4516.30869
PM7_Electronic_Energy_ev	-39247.13597
PM7_Dipole_Debye	4.50765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.614
PM7_LUMO_Energy_ev	-0.294
PM7_COSMO_Area_square_ang	371.25
PM7_COSMO_Volue_cubic_ang	472.65
PM7_Electron_Affinity_ev	0.294
PM7_Ionization_Energy_ev	8.614
PM7_Energy_Gap_ev	8.32
PM7_Global_Hardness_ev	4.16
PM7_Global_Softness_ev	0.2403846153846154
PM7_Chemical_Potential_ev	-4.454
PM7_Electronigativity_ev	4.454
PM7_Back_Donation_Energy_ev	-1.04
PM7_Electrophilicity_ev	2.3843889423076923
OPENEYE_Name	(2~{S})-~{N}-(5-aminopentyl)-2-[[2-(1~{H}-indol-3-yl)acetyl]amino]butanediamide
SMILES	c1ccc2c(c1)c(c[nH]2)CC(=O)NC(C(=O)NCCCCCN)CC(=O)N
Canonical_SMILES	NCCCCCNC(=O)[C@@H](NC(=O)Cc1c[nH]c2c1cccc2)CC(=O)N
InChI	1/C19H27N5O3/c20-8-4-1-5-9-22-19(27)16(11-17(21)25)24-18(26)10-13-12-23-15-7-3-2-6-14(13)15/h2-3,6-7,12,16,23H,1,4-5,8-11,20H2,(H2,21,25)(H,22,27)(H,24,26)/f/h22,24H,21H2
InChI_3D	1S/C19H27N5O3/c20-8-4-1-5-9-22-19(27)16(11-17(21)25)24-18(26)10-13-12-23-15-7-3-2-6-14(13)15/h2-3,6-7,12,16,23H,1,4-5,8-11,20H2,(H2,21,25)(H,22,27)(H,24,26)/t16-/m0/s1
AuxInfo	1/1/N:14,1,2,15,16,3,4,17,18,12,13,5,7,6,8,19,10,9,11,22,21,23,20,24,26,25,27/F:m/rA:54cCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;s7s9;s10;;s14;s14;s15;s16;s11s13;s5s8;s10;s17;s11s18;s9s19;d9;d10;d11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s24;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;1.0494,-4.5268,0;3.2605,-4.8599,0;3.0028,-1.2636,0;2.0005,-4.2178,0;5.1656,-7.9211,0;5.4745,-8.8721,0;4.8566,-6.97,0;5.7835,-9.8232,0;4.5476,-6.0189,0;2.9515,-3.9088,0;2.6938,1.3169,0;.3063,-3.8576,0;6.0925,-10.7743,0;4.2387,-5.0679,0;2.6426,-2.9578,0;4.2899,-2.4226,0;.8414,-5.5049,0;2.5913,-5.603,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.155,-4.6933,0;1.846,-3.7423,0;5.6411,-7.7666,0;4.69,-8.0756,0;4.999,-9.0266,0;5.9501,-8.7177,0;5.3321,-6.8155,0;4.3811,-7.1245,0;5.308,-9.9777,0;6.259,-9.6687,0;4.0721,-6.1734,0;5.0232,-5.8644,0;3.4271,-3.7543,0;2.8483,1.7924,0;.4103,-3.3685,0;-.1692,-4.0121,0;5.7579,-11.1458,0;6.5815,-10.8783,0;4.5732,-4.6963,0;2.1535,-2.8538,0;
Duplicates	ChEBI179506_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179506_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179506_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179506_p0.sdf