CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189488_p7 (103697)

Formula C₁₆H₂₅N₄O₃

MW 321.4

InChIKey SYFIXHYEHHLRGF-YSCOLHLENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.78

logP 1.0373

PSA 91.19

MR 96.7318

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.58981

PM7_Total_Energy_ev -3926.14813

PM7_Electronic_Energy_ev -30593.12557

PM7_Dipole_Debye 21.12918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.974

PM7_LUMO_Energy_ev -3.777

PM7_COSMO_Area_square_ang 345.79

PM7_COSMO_Volue_cubic_ang 392.83

PM7_Electron_Affinity_ev 3.777

PM7_Ionization_Energy_ev 10.974

PM7_Energy_Gap_ev 7.197

PM7_Global_Hardness_ev 3.5985

PM7_Global_Softness_ev 0.2778935667639294

PM7_Chemical_Potential_ev -7.3755

PM7_Electronigativity_ev 7.3755

PM7_Back_Donation_Energy_ev -0.899625

PM7_Electrophilicity_ev 7.558427157148812

OPENEYE_Name 3-[(1~{R},2~{S},5~{a}~{S},8~{a}~{R})-1-methyl-5-oxo-2,3,4,5~{a},6,7,8,8~{a}-octahydropyrrolo[3,2-e][1,4]diazepin-6-ium-2-yl]-~{N}-(2-furylmethyl)propanamide

SMILES c1cc(oc1)CNC(=O)CCC2CNC(=O)C3C(N2C)CC[NH2+]3

Canonical_SMILES O=C(NCc1ccco1)CC[C@H]1CNC(=O)[C@@H]2[C@H](N1C)CC[NH2+]2

InChI 1/C16H24N4O3/c1-20-11(9-19-16(22)15-13(20)6-7-17-15)4-5-14(21)18-10-12-3-2-8-23-12/h2-3,8,11,13,15,17H,4-7,9-10H2,1H3,(H,18,21)(H,19,22)/p+1/fC16H25N4O3/h17-19H/q+1

InChI_3D 1S/C16H24N4O3/c1-20-11(9-19-16(22)15-13(20)6-7-17-15)4-5-14(21)18-10-12-3-2-8-23-12/h2-3,8,11,13,15,17H,4-7,9-10H2,1H3,(H,18,21)(H,19,22)/p+1/t11-,13+,15-/m0/s1

AuxInfo 1/1/N:13,1,2,16,15,7,8,3,9,14,12,4,11,6,10,5,18,20,17,19,22,21,23/F:m/rA:48cCCCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;;s7;;s5;s7s10;s9;;s4;s6;s12s15;s5s9;s8s10;s11s12s13;s6s14;d5;d6;s3s4;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s18;/rC:-7.4712,1.2765,0;-6.6086,.7676,0;-7.2515,2.252,0;-5.8564,1.4289,0;1.4131,-1.1217,0;-3.2276,1.7278,0;3.1582,.8139,0;3.7428,.0008,0;;2.1989,-.4923,0;2.2003,.5077,0;.4318,.9084,0;1.6331,2.1098,0;-4.8806,1.2104,0;-2.2518,1.5093,0;-1.2759,1.2908,0;.434,-.9043,0;3.15,-.8066,0;1.4123,1.1345,0;-3.9047,.9919,0;1.6395,-2.0957,0;-3.5263,2.6821,0;-6.256,2.3506,0;-7.9301,1.078,0;-6.5616,.2698,0;-7.5827,2.6266,0;2.957,1.2716,0;3.5924,1.0618,0;4.116,.3335,0;4.1127,-.3356,0;-.3907,-.3121,0;-.3918,.3106,0;1.7483,-.2755,0;2.2904,.9995,0;.4302,1.4084,0;1.1455,2.2202,0;2.1208,1.9994,0;1.7435,2.5975,0;-4.7713,1.6983,0;-4.9898,.7225,0;-2.1425,1.9972,0;-2.361,1.0213,0;-1.3852,.8028,0;-1.1667,1.7787,0;.1231,-1.2959,0;3.5818,-1.0588,0;-3.7554,.5147,0;2.9443,-1.2624,0;

Duplicates ChEBI189488_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189488_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189488_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189488_p7.sdf

Formula	C₁₆H₂₅N₄O₃
MW	321.4
InChIKey	SYFIXHYEHHLRGF-YSCOLHLENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.78
logP	1.0373
PSA	91.19
MR	96.7318
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.58981
PM7_Total_Energy_ev	-3926.14813
PM7_Electronic_Energy_ev	-30593.12557
PM7_Dipole_Debye	21.12918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.974
PM7_LUMO_Energy_ev	-3.777
PM7_COSMO_Area_square_ang	345.79
PM7_COSMO_Volue_cubic_ang	392.83
PM7_Electron_Affinity_ev	3.777
PM7_Ionization_Energy_ev	10.974
PM7_Energy_Gap_ev	7.197
PM7_Global_Hardness_ev	3.5985
PM7_Global_Softness_ev	0.2778935667639294
PM7_Chemical_Potential_ev	-7.3755
PM7_Electronigativity_ev	7.3755
PM7_Back_Donation_Energy_ev	-0.899625
PM7_Electrophilicity_ev	7.558427157148812
OPENEYE_Name	3-[(1~{R},2~{S},5~{a}~{S},8~{a}~{R})-1-methyl-5-oxo-2,3,4,5~{a},6,7,8,8~{a}-octahydropyrrolo[3,2-e][1,4]diazepin-6-ium-2-yl]-~{N}-(2-furylmethyl)propanamide
SMILES	c1cc(oc1)CNC(=O)CCC2CNC(=O)C3C(N2C)CC[NH2+]3
Canonical_SMILES	O=C(NCc1ccco1)CC[C@H]1CNC(=O)[C@@H]2[C@H](N1C)CC[NH2+]2
InChI	1/C16H24N4O3/c1-20-11(9-19-16(22)15-13(20)6-7-17-15)4-5-14(21)18-10-12-3-2-8-23-12/h2-3,8,11,13,15,17H,4-7,9-10H2,1H3,(H,18,21)(H,19,22)/p+1/fC16H25N4O3/h17-19H/q+1
InChI_3D	1S/C16H24N4O3/c1-20-11(9-19-16(22)15-13(20)6-7-17-15)4-5-14(21)18-10-12-3-2-8-23-12/h2-3,8,11,13,15,17H,4-7,9-10H2,1H3,(H,18,21)(H,19,22)/p+1/t11-,13+,15-/m0/s1
AuxInfo	1/1/N:13,1,2,16,15,7,8,3,9,14,12,4,11,6,10,5,18,20,17,19,22,21,23/F:m/rA:48cCCCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;;s7;;s5;s7s10;s9;;s4;s6;s12s15;s5s9;s8s10;s11s12s13;s6s14;d5;d6;s3s4;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s18;/rC:-7.4712,1.2765,0;-6.6086,.7676,0;-7.2515,2.252,0;-5.8564,1.4289,0;1.4131,-1.1217,0;-3.2276,1.7278,0;3.1582,.8139,0;3.7428,.0008,0;;2.1989,-.4923,0;2.2003,.5077,0;.4318,.9084,0;1.6331,2.1098,0;-4.8806,1.2104,0;-2.2518,1.5093,0;-1.2759,1.2908,0;.434,-.9043,0;3.15,-.8066,0;1.4123,1.1345,0;-3.9047,.9919,0;1.6395,-2.0957,0;-3.5263,2.6821,0;-6.256,2.3506,0;-7.9301,1.078,0;-6.5616,.2698,0;-7.5827,2.6266,0;2.957,1.2716,0;3.5924,1.0618,0;4.116,.3335,0;4.1127,-.3356,0;-.3907,-.3121,0;-.3918,.3106,0;1.7483,-.2755,0;2.2904,.9995,0;.4302,1.4084,0;1.1455,2.2202,0;2.1208,1.9994,0;1.7435,2.5975,0;-4.7713,1.6983,0;-4.9898,.7225,0;-2.1425,1.9972,0;-2.361,1.0213,0;-1.3852,.8028,0;-1.1667,1.7787,0;.1231,-1.2959,0;3.5818,-1.0588,0;-3.7554,.5147,0;2.9443,-1.2624,0;
Duplicates	ChEBI189488_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189488_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189488_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189488_p7.sdf