CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6611_s0_p7 (2939)

Formula C₂₅H₃₂N₆O₂

MW 448.57

InChIKey ZNHUFUZDUQRKBB-IYIWLAAXNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 2

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.53

logP 3.2486

PSA 149.91

MR 133.426

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 309.00063

PM7_Total_Energy_ev -5196.42117

PM7_Electronic_Energy_ev -48379.84194

PM7_Dipole_Debye 31.1631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.942

PM7_LUMO_Energy_ev -5.903

PM7_COSMO_Area_square_ang 470.76

PM7_COSMO_Volue_cubic_ang 564.71

PM7_Electron_Affinity_ev 5.903

PM7_Ionization_Energy_ev 11.942

PM7_Energy_Gap_ev 6.039

PM7_Global_Hardness_ev 3.0195

PM7_Global_Softness_ev 0.3311806590495115

PM7_Chemical_Potential_ev -8.9225

PM7_Electronigativity_ev 8.9225

PM7_Back_Donation_Energy_ev -0.754875

PM7_Electrophilicity_ev 13.18281275873489

OPENEYE_Name [(1~{S})-2-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-(2-naphthylcarbamoyl)butyl]amino]-1-benzyl-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)Nc2ccc3ccccc3c2)CCCNC(=[NH2+])N)[NH3+]

Canonical_SMILES NC(=[NH2])NCCC[C@@H](C(=O)Nc1ccc2c(c1)cccc2)NC(=O)[C@H](Cc1ccccc1)[NH3+]

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)/p+2/fC25H32N6O2/h26,29-31H,27-28H2/q+2

InChI_3D 1S/C25H31N6O2/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/h1-5,7-10,12-13,16,21-22,29H,6,11,14-15,26-28H2,(H,30,33)(H,31,32)/p+1/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:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+NNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;d6s8;d7s12s13;d9s10;s11d12;;;;s15;;s21;s21;s17s22;s18s20;d19;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;s26;s28;/rC:9.5956,3.1114,0;;0,1.0057,0;9.5982,4.1114,0;8.7311,2.6086,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;8.7275,4.6138,0;7.8604,3.111,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;7.8542,4.1161,0;3.4735,1.0079,0;4.9885,2.8833,0;5.6221,4.2495,0;.6575,6.3821,0;6.9881,4.6159,0;2.3901,4.3826,0;3.2562,3.8828,0;1.5239,4.8824,0;4.1224,3.3831,0;6.1219,5.1157,0;1.5234,6.8824,0;-.2087,6.8819,0;5.2558,5.6154,0;4.9888,1.8833,0;4.6221,4.2492,0;.6577,5.3821,0;5.8544,3.3835,0;6.1224,3.3836,0;10.0286,2.8615,0;-.4327,-.2506,0;-.4337,1.2544,0;10.0315,4.3609,0;8.732,2.1086,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;8.7289,5.1138,0;7.4282,2.8596,0;3.9078,-.2479,0;2.5999,2.0124,0;7.238,5.049,0;6.7382,4.1828,0;2.6399,4.8157,0;2.1402,3.9495,0;3.0063,3.4498,0;3.5061,4.3159,0;1.7738,5.3155,0;1.274,4.4493,0;3.8725,2.95,0;6.3718,5.5487,0;1.9564,6.6325,0;-.6416,6.6318,0;-.2088,7.3819,0;5.5056,6.0485,0;5.0059,5.1824,0;5.4219,1.6334,0;4.372,4.6822,0;.2248,5.132,0;1.5232,7.3824,0;4.8227,5.8653,0;

Duplicates ChEBI6611_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6611_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6611_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6611_s0_p7.sdf

Formula	C₂₅H₃₂N₆O₂
MW	448.57
InChIKey	ZNHUFUZDUQRKBB-IYIWLAAXNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	2
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.53
logP	3.2486
PSA	149.91
MR	133.426
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	309.00063
PM7_Total_Energy_ev	-5196.42117
PM7_Electronic_Energy_ev	-48379.84194
PM7_Dipole_Debye	31.1631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.942
PM7_LUMO_Energy_ev	-5.903
PM7_COSMO_Area_square_ang	470.76
PM7_COSMO_Volue_cubic_ang	564.71
PM7_Electron_Affinity_ev	5.903
PM7_Ionization_Energy_ev	11.942
PM7_Energy_Gap_ev	6.039
PM7_Global_Hardness_ev	3.0195
PM7_Global_Softness_ev	0.3311806590495115
PM7_Chemical_Potential_ev	-8.9225
PM7_Electronigativity_ev	8.9225
PM7_Back_Donation_Energy_ev	-0.754875
PM7_Electrophilicity_ev	13.18281275873489
OPENEYE_Name	[(1~{S})-2-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-(2-naphthylcarbamoyl)butyl]amino]-1-benzyl-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)Nc2ccc3ccccc3c2)CCCNC(=[NH2+])N)[NH3+]
Canonical_SMILES	NC(=[NH2])NCCC[C@@H](C(=O)Nc1ccc2c(c1)cccc2)NC(=O)[C@H](Cc1ccccc1)[NH3+]
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)/p+2/fC25H32N6O2/h26,29-31H,27-28H2/q+2
InChI_3D	1S/C25H31N6O2/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/h1-5,7-10,12-13,16,21-22,29H,6,11,14-15,26-28H2,(H,30,33)(H,31,32)/p+1/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:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+NNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;d6s8;d7s12s13;d9s10;s11d12;;;;s15;;s21;s21;s17s22;s18s20;d19;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;s26;s28;/rC:9.5956,3.1114,0;;0,1.0057,0;9.5982,4.1114,0;8.7311,2.6086,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;8.7275,4.6138,0;7.8604,3.111,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;7.8542,4.1161,0;3.4735,1.0079,0;4.9885,2.8833,0;5.6221,4.2495,0;.6575,6.3821,0;6.9881,4.6159,0;2.3901,4.3826,0;3.2562,3.8828,0;1.5239,4.8824,0;4.1224,3.3831,0;6.1219,5.1157,0;1.5234,6.8824,0;-.2087,6.8819,0;5.2558,5.6154,0;4.9888,1.8833,0;4.6221,4.2492,0;.6577,5.3821,0;5.8544,3.3835,0;6.1224,3.3836,0;10.0286,2.8615,0;-.4327,-.2506,0;-.4337,1.2544,0;10.0315,4.3609,0;8.732,2.1086,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;8.7289,5.1138,0;7.4282,2.8596,0;3.9078,-.2479,0;2.5999,2.0124,0;7.238,5.049,0;6.7382,4.1828,0;2.6399,4.8157,0;2.1402,3.9495,0;3.0063,3.4498,0;3.5061,4.3159,0;1.7738,5.3155,0;1.274,4.4493,0;3.8725,2.95,0;6.3718,5.5487,0;1.9564,6.6325,0;-.6416,6.6318,0;-.2088,7.3819,0;5.5056,6.0485,0;5.0059,5.1824,0;5.4219,1.6334,0;4.372,4.6822,0;.2248,5.132,0;1.5232,7.3824,0;4.8227,5.8653,0;
Duplicates	ChEBI6611_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6611_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6611_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6611_s0_p7.sdf