CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6611_s0_p0 (2938)

Formula C₂₅H₃₀N₆O₂

MW 446.55

InChIKey ZNHUFUZDUQRKBB-CGCNFMHVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 2

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.53

logP 4.4515

PSA 146.12

MR 131.206

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.71916

PM7_Total_Energy_ev -5183.16582

PM7_Electronic_Energy_ev -47578.23067

PM7_Dipole_Debye 4.90285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.412

PM7_LUMO_Energy_ev -0.732

PM7_COSMO_Area_square_ang 463.17

PM7_COSMO_Volue_cubic_ang 565.24

PM7_Electron_Affinity_ev 0.732

PM7_Ionization_Energy_ev 8.412

PM7_Energy_Gap_ev 7.68

PM7_Global_Hardness_ev 3.84

PM7_Global_Softness_ev 0.2604166666666667

PM7_Chemical_Potential_ev -4.572

PM7_Electronigativity_ev 4.572

PM7_Back_Donation_Energy_ev -0.96

PM7_Electrophilicity_ev 2.72176875

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-amino-3-phenyl-propanoyl]amino]-5-guanidino-~{N}-(2-naphthyl)pentanamide

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)Nc2ccc3ccccc3c2)CCCNC(=N)N)N

Canonical_SMILES NC(=N)NCCC[C@@H](C(=O)Nc1ccc2c(c1)cccc2)NC(=O)[C@H](Cc1ccccc1)N

InChI 1/C25H30N6O2/c26-21(15-17-7-2-1-3-8-17)23(32)31-22(11-6-14-29-25(27)28)24(33)30-20-13-12-18-9-4-5-10-19(18)16-20/h1-5,7-10,12-13,16,21-22H,6,11,14-15,26H2,(H,30,33)(H,31,32)(H4,27,28,29)/f/h27,29-31H,28H2

InChI_3D 1S/C25H30N6O2/c26-21(15-17-7-2-1-3-8-17)23(32)31-22(11-6-14-29-25(27)28)24(33)30-20-13-12-18-9-4-5-10-19(18)16-20/h1-5,7-10,12-13,16,21-22H,6,11,14-15,26H2,(H,30,33)(H,31,32)(H4,27,28,29)/t21-,22-/m0/s1

AuxInfo 1/1/N:1,4,5,2,3,21,9,10,6,7,22,8,11,23,20,12,15,13,14,16,25,24,18,17,19,28,26,27,31,29,30,33,32/E:(2,3)(7,8)(27,28)/F:m/E:(2,3)(7,8)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;d6s8;d7s12s13;d9s10;s11d12;;;;s15;;s21;s21;s17s22;s18s20;w19;s19;s25;s16s17;s18s24;s19s23;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s27;s28;s28;s29;s30;s31;/rC:2.6982,9.0789,0;;0,1.0057,0;2.1959,8.2141,0;3.6982,9.082,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;2.6987,7.3438,0;4.201,8.2117,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.7038,7.3381,0;3.4735,1.0079,0;4.3391,2.5081,0;5.2045,4.7404,0;8.5716,.9112,0;4.2041,6.4722,0;6.5711,2.6427,0;6.0709,3.5086,0;7.0714,1.7768,0;5.205,3.0084,0;4.7043,5.6063,0;9.0714,1.7774,0;9.0718,.0453,0;5.5702,6.1065,0;4.3394,1.5081,0;4.7048,3.8743,0;7.5716,.9109,0;3.473,3.0079,0;6.2045,4.7407,0;2.4481,9.5118,0;-.4327,-.2506,0;-.4337,1.2544,0;1.6959,8.2147,0;3.9475,9.5155,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;2.4476,6.9114,0;4.701,8.2133,0;3.9078,-.2479,0;2.5999,2.0124,0;3.7711,6.2221,0;4.637,6.7223,0;7.0041,2.8928,0;6.1382,2.3926,0;5.8208,3.9415,0;6.5038,3.7587,0;7.5043,2.0269,0;6.6384,1.5267,0;5.4551,2.5754,0;4.2714,5.3562,0;8.8213,2.2103,0;9.5718,.0454,0;8.822,-.3878,0;6.0033,5.8567,0;5.5701,6.6065,0;4.7725,1.2583,0;4.2048,3.8741,0;7.3217,.4778,0;

Duplicates ChEBI6611_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6611_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6611_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6611_s0_p0.sdf

Formula	C₂₅H₃₀N₆O₂
MW	446.55
InChIKey	ZNHUFUZDUQRKBB-CGCNFMHVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	2
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.53
logP	4.4515
PSA	146.12
MR	131.206
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.71916
PM7_Total_Energy_ev	-5183.16582
PM7_Electronic_Energy_ev	-47578.23067
PM7_Dipole_Debye	4.90285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.412
PM7_LUMO_Energy_ev	-0.732
PM7_COSMO_Area_square_ang	463.17
PM7_COSMO_Volue_cubic_ang	565.24
PM7_Electron_Affinity_ev	0.732
PM7_Ionization_Energy_ev	8.412
PM7_Energy_Gap_ev	7.68
PM7_Global_Hardness_ev	3.84
PM7_Global_Softness_ev	0.2604166666666667
PM7_Chemical_Potential_ev	-4.572
PM7_Electronigativity_ev	4.572
PM7_Back_Donation_Energy_ev	-0.96
PM7_Electrophilicity_ev	2.72176875
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-amino-3-phenyl-propanoyl]amino]-5-guanidino-~{N}-(2-naphthyl)pentanamide
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)Nc2ccc3ccccc3c2)CCCNC(=N)N)N
Canonical_SMILES	NC(=N)NCCC[C@@H](C(=O)Nc1ccc2c(c1)cccc2)NC(=O)[C@H](Cc1ccccc1)N
InChI	1/C25H30N6O2/c26-21(15-17-7-2-1-3-8-17)23(32)31-22(11-6-14-29-25(27)28)24(33)30-20-13-12-18-9-4-5-10-19(18)16-20/h1-5,7-10,12-13,16,21-22H,6,11,14-15,26H2,(H,30,33)(H,31,32)(H4,27,28,29)/f/h27,29-31H,28H2
InChI_3D	1S/C25H30N6O2/c26-21(15-17-7-2-1-3-8-17)23(32)31-22(11-6-14-29-25(27)28)24(33)30-20-13-12-18-9-4-5-10-19(18)16-20/h1-5,7-10,12-13,16,21-22H,6,11,14-15,26H2,(H,30,33)(H,31,32)(H4,27,28,29)/t21-,22-/m0/s1
AuxInfo	1/1/N:1,4,5,2,3,21,9,10,6,7,22,8,11,23,20,12,15,13,14,16,25,24,18,17,19,28,26,27,31,29,30,33,32/E:(2,3)(7,8)(27,28)/F:m/E:(2,3)(7,8)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;d6s8;d7s12s13;d9s10;s11d12;;;;s15;;s21;s21;s17s22;s18s20;w19;s19;s25;s16s17;s18s24;s19s23;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s27;s28;s28;s29;s30;s31;/rC:2.6982,9.0789,0;;0,1.0057,0;2.1959,8.2141,0;3.6982,9.082,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;2.6987,7.3438,0;4.201,8.2117,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.7038,7.3381,0;3.4735,1.0079,0;4.3391,2.5081,0;5.2045,4.7404,0;8.5716,.9112,0;4.2041,6.4722,0;6.5711,2.6427,0;6.0709,3.5086,0;7.0714,1.7768,0;5.205,3.0084,0;4.7043,5.6063,0;9.0714,1.7774,0;9.0718,.0453,0;5.5702,6.1065,0;4.3394,1.5081,0;4.7048,3.8743,0;7.5716,.9109,0;3.473,3.0079,0;6.2045,4.7407,0;2.4481,9.5118,0;-.4327,-.2506,0;-.4337,1.2544,0;1.6959,8.2147,0;3.9475,9.5155,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;2.4476,6.9114,0;4.701,8.2133,0;3.9078,-.2479,0;2.5999,2.0124,0;3.7711,6.2221,0;4.637,6.7223,0;7.0041,2.8928,0;6.1382,2.3926,0;5.8208,3.9415,0;6.5038,3.7587,0;7.5043,2.0269,0;6.6384,1.5267,0;5.4551,2.5754,0;4.2714,5.3562,0;8.8213,2.2103,0;9.5718,.0454,0;8.822,-.3878,0;6.0033,5.8567,0;5.5701,6.6065,0;4.7725,1.2583,0;4.2048,3.8741,0;7.3217,.4778,0;
Duplicates	ChEBI6611_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6611_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6611_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6611_s0_p0.sdf