CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43927_p7 (13293)

Formula C₂₈H₄₈N₄O₃

MW 488.71

InChIKey CJMJXTWMGXRFOM-MUOGJVESNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 83

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 86

Rotat_Bonds 12

Unbranched_Chain 9

Chiral_Centers 4

ONatoms 7

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.4

logP 5.354

PSA 59.68

MR 155.132

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 170.13219

PM7_Total_Energy_ev -5705.41941

PM7_Electronic_Energy_ev -53649.58942

PM7_Dipole_Debye 6.28986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.734

PM7_LUMO_Energy_ev -4.796

PM7_COSMO_Area_square_ang 560.71

PM7_COSMO_Volue_cubic_ang 656.6

PM7_Electron_Affinity_ev 4.796

PM7_Ionization_Energy_ev 12.734

PM7_Energy_Gap_ev 7.938

PM7_Global_Hardness_ev 3.969

PM7_Global_Softness_ev 0.25195263290501385

PM7_Chemical_Potential_ev -8.765

PM7_Electronigativity_ev 8.765

PM7_Back_Donation_Energy_ev -0.99225

PM7_Electrophilicity_ev 9.678158856135047

OPENEYE_Name [(3~{S},3~{a}~{S},4~{S},8~{b}~{S})-3,4,8~{b}-trimethyl-1,2,3,3~{a}-tetrahydropyrrolo[2,3-b]indol-3-ium-7-yl] ~{N}-[8-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-ium-4-yl]octyl]carbamate

SMILES c1cc(cc2c1N(C3C2(CC[NH+]3C)C)C)OC(=O)NCCCCCCCC[NH+]4CC(OC(C4)C)C

Canonical_SMILES O=C(Oc1ccc2c(c1)[C@]1(C)CC[N@@H+]([C@@H]1N2C)C)NCCCCCCCC[N@@H+]1C[C@H](C)O[C@@H](C1)C

InChI 1/C28H46N4O3/c1-21-19-32(20-22(2)34-21)16-11-9-7-6-8-10-15-29-27(33)35-23-12-13-25-24(18-23)28(3)14-17-30(4)26(28)31(25)5/h12-13,18,21-22,26H,6-11,14-17,19-20H2,1-5H3,(H,29,33)/p+2/fC28H48N4O3/h29-30,32H/q+2

InChI_3D 1S/C28H46N4O3/c1-21-19-32(20-22(2)34-21)16-11-9-7-6-8-10-15-29-27(33)35-23-12-13-25-24(18-23)28(3)14-17-30(4)26(28)31(25)5/h12-13,18,21-22,26H,6-11,14-17,19-20H2,1-5H3,(H,29,33)/p+2/t21-,22+,26-,28+/m1/s1

AuxInfo 1/1/N:16,17,18,20,19,22,21,24,23,26,25,2,1,8,28,27,9,3,10,11,12,13,6,4,5,14,7,15,32,31,29,30,33,34,35/E:(1,2)(19,20)(21,22)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s8;;;s10;s11;;s4s8s14;s12;s13;s15;;;;s21;s21;s22;s23;s24;s25;s26;s5s14s19;s10s11s27;s9s14s20;s7s28;d7;s12s13;s6s7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;s30;s31;/rC:.8635,-.5043,0;;.8736,1.5067,0;1.7426,.9967,0;1.7415,-.0079,0;.0051,1.0055,0;-1.7269,1.0101,0;3.2838,2.1191,0;4.2379,1.8138,0;-10.4059,-4.1069,0;-12.0342,-3.5076,0;-10.7531,-5.0502,0;-12.3814,-4.451,0;3.2908,.4981,0;2.6984,1.3061,0;-10.7526,-6.8002,0;-13.5163,-5.783,0;2.1093,2.1142,0;3.2365,-1.9841,0;4.4543,-.1654,0;-6.9283,-.9762,0;-6.061,-.4785,0;-7.7957,-1.474,0;-5.1937,.0192,0;-8.663,-1.9717,0;-4.3263,.5169,0;-9.5304,-2.4694,0;-3.459,1.0146,0;2.6967,-.3194,0;-11.0482,-3.3404,0;4.2422,.8118,0;-2.5917,1.5123,0;-1.7296,.0101,0;-11.7426,-5.2271,0;-.8596,1.5078,0;.86,-1.0043,0;-.4343,-.2478,0;.8754,2.0067,0;2.8497,2.3672,0;3.4852,2.5768,0;4.3397,2.3033,0;4.7354,1.7637,0;-10.0839,-3.7244,0;-9.9736,-4.3581,0;-12.5262,-3.4186,0;-12.0314,-3.0076,0;-10.2609,-5.1379,0;-12.813,-4.1986,0;3.4432,.9743,0;-10.2526,-6.8001,0;-11.2526,-6.8004,0;-10.7524,-7.3002,0;-13.1357,-6.1073,0;-13.8969,-5.4588,0;-13.8406,-6.1636,0;1.7053,1.8197,0;2.5134,2.4087,0;1.8148,2.5182,0;3.7121,-1.8298,0;2.7609,-2.1383,0;3.3907,-2.4597,0;4.943,-.0594,0;3.9657,-.2715,0;4.5604,-.6541,0;-6.6795,-1.4099,0;-7.1772,-.5426,0;-6.3099,-.0449,0;-5.8122,-.9122,0;-7.5468,-1.9076,0;-8.0445,-1.0403,0;-5.4425,.4529,0;-4.9448,-.4145,0;-8.4142,-2.4053,0;-8.9119,-1.538,0;-4.5752,.9506,0;-4.0775,.0832,0;-9.2815,-2.9031,0;-9.7792,-2.0357,0;-3.7078,1.4483,0;-3.2101,.581,0;-2.5903,2.0123,0;-11.2171,-2.8698,0;4.7392,.8662,0;

Duplicates ChEBI43927_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43927_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43927_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43927_p7.sdf

Formula	C₂₈H₄₈N₄O₃
MW	488.71
InChIKey	CJMJXTWMGXRFOM-MUOGJVESNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	83
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	86
Rotat_Bonds	12
Unbranched_Chain	9
Chiral_Centers	4
ONatoms	7
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.4
logP	5.354
PSA	59.68
MR	155.132
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	170.13219
PM7_Total_Energy_ev	-5705.41941
PM7_Electronic_Energy_ev	-53649.58942
PM7_Dipole_Debye	6.28986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.734
PM7_LUMO_Energy_ev	-4.796
PM7_COSMO_Area_square_ang	560.71
PM7_COSMO_Volue_cubic_ang	656.6
PM7_Electron_Affinity_ev	4.796
PM7_Ionization_Energy_ev	12.734
PM7_Energy_Gap_ev	7.938
PM7_Global_Hardness_ev	3.969
PM7_Global_Softness_ev	0.25195263290501385
PM7_Chemical_Potential_ev	-8.765
PM7_Electronigativity_ev	8.765
PM7_Back_Donation_Energy_ev	-0.99225
PM7_Electrophilicity_ev	9.678158856135047
OPENEYE_Name	[(3~{S},3~{a}~{S},4~{S},8~{b}~{S})-3,4,8~{b}-trimethyl-1,2,3,3~{a}-tetrahydropyrrolo[2,3-b]indol-3-ium-7-yl] ~{N}-[8-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-ium-4-yl]octyl]carbamate
SMILES	c1cc(cc2c1N(C3C2(CC[NH+]3C)C)C)OC(=O)NCCCCCCCC[NH+]4CC(OC(C4)C)C
Canonical_SMILES	O=C(Oc1ccc2c(c1)[C@]1(C)CC[N@@H+]([C@@H]1N2C)C)NCCCCCCCC[N@@H+]1C[C@H](C)O[C@@H](C1)C
InChI	1/C28H46N4O3/c1-21-19-32(20-22(2)34-21)16-11-9-7-6-8-10-15-29-27(33)35-23-12-13-25-24(18-23)28(3)14-17-30(4)26(28)31(25)5/h12-13,18,21-22,26H,6-11,14-17,19-20H2,1-5H3,(H,29,33)/p+2/fC28H48N4O3/h29-30,32H/q+2
InChI_3D	1S/C28H46N4O3/c1-21-19-32(20-22(2)34-21)16-11-9-7-6-8-10-15-29-27(33)35-23-12-13-25-24(18-23)28(3)14-17-30(4)26(28)31(25)5/h12-13,18,21-22,26H,6-11,14-17,19-20H2,1-5H3,(H,29,33)/p+2/t21-,22+,26-,28+/m1/s1
AuxInfo	1/1/N:16,17,18,20,19,22,21,24,23,26,25,2,1,8,28,27,9,3,10,11,12,13,6,4,5,14,7,15,32,31,29,30,33,34,35/E:(1,2)(19,20)(21,22)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s8;;;s10;s11;;s4s8s14;s12;s13;s15;;;;s21;s21;s22;s23;s24;s25;s26;s5s14s19;s10s11s27;s9s14s20;s7s28;d7;s12s13;s6s7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;s30;s31;/rC:.8635,-.5043,0;;.8736,1.5067,0;1.7426,.9967,0;1.7415,-.0079,0;.0051,1.0055,0;-1.7269,1.0101,0;3.2838,2.1191,0;4.2379,1.8138,0;-10.4059,-4.1069,0;-12.0342,-3.5076,0;-10.7531,-5.0502,0;-12.3814,-4.451,0;3.2908,.4981,0;2.6984,1.3061,0;-10.7526,-6.8002,0;-13.5163,-5.783,0;2.1093,2.1142,0;3.2365,-1.9841,0;4.4543,-.1654,0;-6.9283,-.9762,0;-6.061,-.4785,0;-7.7957,-1.474,0;-5.1937,.0192,0;-8.663,-1.9717,0;-4.3263,.5169,0;-9.5304,-2.4694,0;-3.459,1.0146,0;2.6967,-.3194,0;-11.0482,-3.3404,0;4.2422,.8118,0;-2.5917,1.5123,0;-1.7296,.0101,0;-11.7426,-5.2271,0;-.8596,1.5078,0;.86,-1.0043,0;-.4343,-.2478,0;.8754,2.0067,0;2.8497,2.3672,0;3.4852,2.5768,0;4.3397,2.3033,0;4.7354,1.7637,0;-10.0839,-3.7244,0;-9.9736,-4.3581,0;-12.5262,-3.4186,0;-12.0314,-3.0076,0;-10.2609,-5.1379,0;-12.813,-4.1986,0;3.4432,.9743,0;-10.2526,-6.8001,0;-11.2526,-6.8004,0;-10.7524,-7.3002,0;-13.1357,-6.1073,0;-13.8969,-5.4588,0;-13.8406,-6.1636,0;1.7053,1.8197,0;2.5134,2.4087,0;1.8148,2.5182,0;3.7121,-1.8298,0;2.7609,-2.1383,0;3.3907,-2.4597,0;4.943,-.0594,0;3.9657,-.2715,0;4.5604,-.6541,0;-6.6795,-1.4099,0;-7.1772,-.5426,0;-6.3099,-.0449,0;-5.8122,-.9122,0;-7.5468,-1.9076,0;-8.0445,-1.0403,0;-5.4425,.4529,0;-4.9448,-.4145,0;-8.4142,-2.4053,0;-8.9119,-1.538,0;-4.5752,.9506,0;-4.0775,.0832,0;-9.2815,-2.9031,0;-9.7792,-2.0357,0;-3.7078,1.4483,0;-3.2101,.581,0;-2.5903,2.0123,0;-11.2171,-2.8698,0;4.7392,.8662,0;
Duplicates	ChEBI43927_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43927_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43927_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43927_p7.sdf