CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15766_s0_p0_t0 (5152)

Formula C₁₉H₂₂N₆O₄

MW 398.42

InChIKey RKDYKIHMFYAPMZ-YQDCJHDMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.56

logP 3.6646

PSA 169.76

MR 108.841

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.36884

PM7_Total_Energy_ev -4925.9856

PM7_Electronic_Energy_ev -38378.81107

PM7_Dipole_Debye 5.71966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.166

PM7_LUMO_Energy_ev -1.237

PM7_COSMO_Area_square_ang 423.56

PM7_COSMO_Volue_cubic_ang 468.7

PM7_Electron_Affinity_ev 1.237

PM7_Ionization_Energy_ev 9.166

PM7_Energy_Gap_ev 7.929

PM7_Global_Hardness_ev 3.9645

PM7_Global_Softness_ev 0.2522386177323748

PM7_Chemical_Potential_ev -5.2015

PM7_Electronigativity_ev 5.2015

PM7_Back_Donation_Energy_ev -0.991125

PM7_Electrophilicity_ev 3.412233856728465

OPENEYE_Name ~{N}-[(1~{R})-4-guanidino-1-[(4-nitrophenyl)carbamoyl]butyl]benzamide

SMILES c1ccc(cc1)C(=O)NC(C(=O)Nc2ccc(cc2)[N+](=O)[O-])CCCNC(=N)N

Canonical_SMILES O=C([C@H](NC(=O)c1ccccc1)CCCNC(=N)N)Nc1ccc(cc1)[N](=O)O

InChI 1/C19H22N6O4/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22)/f/h20,22-24H,21H2

InChI_3D 1S/C19H23N6O4/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H,28,29)(H4,20,21,22)/t16-/m1/s1

AuxInfo 1/1/N:1,2,3,16,4,5,17,6,7,8,9,18,10,11,12,19,13,14,15,20,21,24,22,23,25,27,28,26,29/E:(2,3)(5,6)(8,9)(10,11)(20,21)(28,29)/F:m/E:(2,3)(5,6)(8,9)(10,11)(28,29)/CRV:25.5/rA:51cCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;;;;s16;s16;s14s17;w15;s15;s11s14;s13s19;s15s18;s12;s25;d13;d14;d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,7.5079,0;.8675,7.5079,0;-.8675,8.5131,0;.8675,8.5131,0;0,2.0104,0;0,7.0104,0;0,9.0208,0;0,3.0104,0;.866,5.5104,0;5.366,5.3764,0;2.866,4.5104,0;1.866,4.5104,0;3.866,4.5104,0;.866,4.5104,0;4.866,6.2425,0;6.366,5.3764,0;0,6.0104,0;.866,3.5104,0;4.866,4.5104,0;0,10.0208,0;-.866,10.5208,0;-.866,3.5104,0;1.732,6.0104,0;.866,10.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3002,7.2573,0;1.3001,7.2573,0;-1.3013,8.7618,0;1.3012,8.7618,0;2.866,5.0104,0;2.866,4.0104,0;1.866,4.0104,0;1.866,5.0104,0;3.866,5.0104,0;3.866,4.0104,0;.366,4.5104,0;4.366,6.2425,0;6.616,5.8094,0;6.616,4.9434,0;-.433,5.7604,0;1.299,3.2604,0;5.116,4.0774,0;

Duplicates ChEBI15766_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15766_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15766_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15766_s0_p0_t0.sdf

Formula	C₁₉H₂₂N₆O₄
MW	398.42
InChIKey	RKDYKIHMFYAPMZ-YQDCJHDMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.56
logP	3.6646
PSA	169.76
MR	108.841
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.36884
PM7_Total_Energy_ev	-4925.9856
PM7_Electronic_Energy_ev	-38378.81107
PM7_Dipole_Debye	5.71966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.166
PM7_LUMO_Energy_ev	-1.237
PM7_COSMO_Area_square_ang	423.56
PM7_COSMO_Volue_cubic_ang	468.7
PM7_Electron_Affinity_ev	1.237
PM7_Ionization_Energy_ev	9.166
PM7_Energy_Gap_ev	7.929
PM7_Global_Hardness_ev	3.9645
PM7_Global_Softness_ev	0.2522386177323748
PM7_Chemical_Potential_ev	-5.2015
PM7_Electronigativity_ev	5.2015
PM7_Back_Donation_Energy_ev	-0.991125
PM7_Electrophilicity_ev	3.412233856728465
OPENEYE_Name	~{N}-[(1~{R})-4-guanidino-1-[(4-nitrophenyl)carbamoyl]butyl]benzamide
SMILES	c1ccc(cc1)C(=O)NC(C(=O)Nc2ccc(cc2)[N+](=O)[O-])CCCNC(=N)N
Canonical_SMILES	O=C([C@H](NC(=O)c1ccccc1)CCCNC(=N)N)Nc1ccc(cc1)[N](=O)O
InChI	1/C19H22N6O4/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22)/f/h20,22-24H,21H2
InChI_3D	1S/C19H23N6O4/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H,28,29)(H4,20,21,22)/t16-/m1/s1
AuxInfo	1/1/N:1,2,3,16,4,5,17,6,7,8,9,18,10,11,12,19,13,14,15,20,21,24,22,23,25,27,28,26,29/E:(2,3)(5,6)(8,9)(10,11)(20,21)(28,29)/F:m/E:(2,3)(5,6)(8,9)(10,11)(28,29)/CRV:25.5/rA:51cCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;;;;s16;s16;s14s17;w15;s15;s11s14;s13s19;s15s18;s12;s25;d13;d14;d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,7.5079,0;.8675,7.5079,0;-.8675,8.5131,0;.8675,8.5131,0;0,2.0104,0;0,7.0104,0;0,9.0208,0;0,3.0104,0;.866,5.5104,0;5.366,5.3764,0;2.866,4.5104,0;1.866,4.5104,0;3.866,4.5104,0;.866,4.5104,0;4.866,6.2425,0;6.366,5.3764,0;0,6.0104,0;.866,3.5104,0;4.866,4.5104,0;0,10.0208,0;-.866,10.5208,0;-.866,3.5104,0;1.732,6.0104,0;.866,10.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3002,7.2573,0;1.3001,7.2573,0;-1.3013,8.7618,0;1.3012,8.7618,0;2.866,5.0104,0;2.866,4.0104,0;1.866,4.0104,0;1.866,5.0104,0;3.866,5.0104,0;3.866,4.0104,0;.366,4.5104,0;4.366,6.2425,0;6.616,5.8094,0;6.616,4.9434,0;-.433,5.7604,0;1.299,3.2604,0;5.116,4.0774,0;
Duplicates	ChEBI15766_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15766_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15766_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15766_s0_p0_t0.sdf