CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1322_p0 (317)

Formula C₄₆H₅₆N₄O₈

MW 792.97

InChIKey FFRFGVHNKJYNOV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 58

Number_Rings 9

Number_Bonds 122

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 12

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.49

logP 4.7369

PSA 133.87

MR 230.851

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.68712

PM7_Total_Energy_ev -9510.82058

PM7_Electronic_Energy_ev -136355.53687

PM7_Dipole_Debye 5.05614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.651

PM7_LUMO_Energy_ev 0.138

PM7_COSMO_Area_square_ang 631.36

PM7_COSMO_Volue_cubic_ang 969.44

PM7_Electron_Affinity_ev -0.138

PM7_Ionization_Energy_ev 7.651

PM7_Energy_Gap_ev 7.789

PM7_Global_Hardness_ev 3.8945

PM7_Global_Softness_ev 0.2567723712928489

PM7_Chemical_Potential_ev -3.7565

PM7_Electronigativity_ev 3.7565

PM7_Back_Donation_Energy_ev -0.973625

PM7_Electrophilicity_ev 1.8116949865194505

OPENEYE_Name methyl (1~{R},8~{R},9~{R},10~{S},11~{R},12~{R},16~{R},19~{R})-11-acetoxy-12-ethyl-4-[(1~{S},13~{S},15~{S})-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carboxylate

SMILES c1ccc2c(c1)c3c([nH]2)C(CC4C=C(CN(C4)CC3)CC)(c5cc6c(cc5OC)N(C7C68CCN9C8C(C=CC9)(C(C7(C(=O)OC)O)OC(=O)C)CC)C)C(=O)OC

Canonical_SMILES CCC1=C[C@H]2CN(C1)CCc1c([C@@](C2)(C(=O)OC)c2cc3c(cc2OC)N([C@@H]2[C@@]43CCN3[C@H]4[C@@](CC)(C=CC3)[C@H]([C@]2(O)C(=O)OC)OC(=O)C)C)[nH]c2c1cccc2

InChI 1/C46H56N4O8/c1-8-28-21-29-24-45(41(52)56-6,37-31(15-19-49(25-28)26-29)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)55-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(58-27(3)51)46(39,54)42(53)57-7/h10-14,16,21-23,29,38-40,47,54H,8-9,15,17-20,24-26H2,1-7H3

InChI_3D 1S/C46H56N4O8/c1-8-28-21-29-24-45(41(52)56-6,37-31(15-19-49(25-28)26-29)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)55-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(58-27(3)51)46(39,54)42(53)57-7/h10-14,16,21-23,29,38-40,47,54H,8-9,15,17-20,24-26H2,1-7H3/t29-,38+,39-,40-,43-,44-,45+,46+/m1/s1

AuxInfo 1/0/N:39,40,38,41,42,43,44,45,46,1,2,15,3,4,22,16,25,23,27,28,17,5,6,26,24,29,21,18,30,7,10,8,9,11,12,13,14,31,32,33,19,20,36,35,34,37,47,48,50,49,53,51,52,54,55,56,57,58/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;s5;s7;d4s7;d6s8;s6d9;d10;;d15;;d17;;;;s10;s15;s18;;;s22;s25;;s17s26s29;;;;s9s14s19s26;s8s25s31s32;s16s31s33;s20s32s33;s21;;;;;;;s18s39;s36s40;s11s14;s12s32s41;s23s28s31;s24s27s29;d19;d20;d21;s37;s13s42;s19s43;s20s44;s21s33;s1;s2;s3;s4;s5;s6;s15;s16;s17;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s46;s46;s47;s54;/rC:2.73,2.3076,0;2.7202,1.1784,0;1.7562,2.8837,0;1.7367,.6255,0;-1.4224,-1.0206,0;.586,-.8206,0;.7789,2.3244,0;-.8314,-1.8352,0;-1.0042,-.1,0;-.291,2.6817,0;.7691,1.1952,0;.1728,-1.7353,0;;-.9599,1.7748,0;-3.669,-4.3204,0;-2.8021,-4.8268,0;-4.2152,3.6178,0;-4.1001,4.7356,0;-2.6899,.5768,0;.7982,-4.168,0;1.0385,-6.0133,0;-.1826,3.7827,0;-3.6639,-3.3108,0;-3.0666,5.1901,0;-1.3184,-1.8372,0;-3.1698,1.9628,0;-1.1093,4.7139,0;-2.532,-1.827,0;-2.2802,3.4062,0;-3.3055,2.9536,0;-1.9194,-3.3196,0;-.1823,-3.3314,0;-1.0622,-4.8302,0;-2.0236,1.3224,0;-1.0504,-2.8191,0;-1.9253,-4.3252,0;-.1877,-4.3353,0;1.6754,-6.7842,0;-5.7166,5.9132,0;-1.9387,-7.0752,0;2.281,-3.0462,0;1.7179,1.6915,0;-4.3352,.0353,0;2.4219,-4.7709,0;-4.9083,5.3244,0;-1.9338,-6.0752,0;-.3042,.8577,0;.5732,-2.6641,0;-2.7918,-2.8076,0;-2.1538,4.5293,0;-2.3773,-.3731,0;1.1463,-3.2306,0;1.3877,-5.0762,0;.1472,-5.2775,0;.7227,1.5938,0;-3.6688,.781,0;1.436,-4.9382,0;.0524,-6.1794,0;3.1654,2.5534,0;3.1507,.9241,0;1.7598,3.3837,0;1.7317,.1255,0;-1.9199,-1.0708,0;1.0836,-.7717,0;-4.1033,-4.5682,0;-2.8044,-5.3268,0;-4.672,3.4144,0;.0821,4.2068,0;.2907,3.6216,0;-4.1566,-3.3959,0;-3.834,-2.8406,0;-3.3452,5.6053,0;-2.7068,5.5373,0;-1.36,-1.3389,0;-.826,-1.7502,0;-3.3148,1.4843,0;-3.6682,2.0024,0;-1.2936,5.1787,0;-.6911,4.988,0;-3.0243,-1.7397,0;-2.4861,-1.3291,0;-1.7812,3.438,0;-2.1615,2.9205,0;-3.7348,2.6973,0;-1.4873,-3.5711,0;.2729,-3.5382,0;-1.3862,-5.211,0;2.0608,-6.4658,0;1.2899,-7.1027,0;1.9938,-7.1697,0;-6.011,5.5091,0;-6.1207,6.2076,0;-5.4222,6.3174,0;-1.4387,-7.0776,0;-2.4387,-7.0727,0;-1.9412,-7.5752,0;2.1718,-3.5342,0;2.3902,-2.5583,0;2.7689,-3.1554,0;1.7668,1.1939,0;1.669,2.1892,0;2.2155,1.7404,0;-3.9623,-.2979,0;-4.708,.3684,0;-4.6683,-.3376,0;2.5056,-5.2639,0;2.9149,-4.6873,0;2.3383,-4.278,0;-5.2027,4.9203,0;-4.6139,5.7286,0;-1.4338,-6.0776,0;-2.4338,-6.0727,0;-.4627,.3835,0;.639,-5.3681,0;

Duplicates ChEBI1322_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1322_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1322_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1322_p0.sdf

Formula	C₄₆H₅₆N₄O₈
MW	792.97
InChIKey	FFRFGVHNKJYNOV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	58
Number_Rings	9
Number_Bonds	122
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	12
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.49
logP	4.7369
PSA	133.87
MR	230.851
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.68712
PM7_Total_Energy_ev	-9510.82058
PM7_Electronic_Energy_ev	-136355.53687
PM7_Dipole_Debye	5.05614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.651
PM7_LUMO_Energy_ev	0.138
PM7_COSMO_Area_square_ang	631.36
PM7_COSMO_Volue_cubic_ang	969.44
PM7_Electron_Affinity_ev	-0.138
PM7_Ionization_Energy_ev	7.651
PM7_Energy_Gap_ev	7.789
PM7_Global_Hardness_ev	3.8945
PM7_Global_Softness_ev	0.2567723712928489
PM7_Chemical_Potential_ev	-3.7565
PM7_Electronigativity_ev	3.7565
PM7_Back_Donation_Energy_ev	-0.973625
PM7_Electrophilicity_ev	1.8116949865194505
OPENEYE_Name	methyl (1~{R},8~{R},9~{R},10~{S},11~{R},12~{R},16~{R},19~{R})-11-acetoxy-12-ethyl-4-[(1~{S},13~{S},15~{S})-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carboxylate
SMILES	c1ccc2c(c1)c3c([nH]2)C(CC4C=C(CN(C4)CC3)CC)(c5cc6c(cc5OC)N(C7C68CCN9C8C(C=CC9)(C(C7(C(=O)OC)O)OC(=O)C)CC)C)C(=O)OC
Canonical_SMILES	CCC1=C[C@H]2CN(C1)CCc1c([C@@](C2)(C(=O)OC)c2cc3c(cc2OC)N([C@@H]2[C@@]43CCN3[C@H]4[C@@](CC)(C=CC3)[C@H]([C@]2(O)C(=O)OC)OC(=O)C)C)[nH]c2c1cccc2
InChI	1/C46H56N4O8/c1-8-28-21-29-24-45(41(52)56-6,37-31(15-19-49(25-28)26-29)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)55-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(58-27(3)51)46(39,54)42(53)57-7/h10-14,16,21-23,29,38-40,47,54H,8-9,15,17-20,24-26H2,1-7H3
InChI_3D	1S/C46H56N4O8/c1-8-28-21-29-24-45(41(52)56-6,37-31(15-19-49(25-28)26-29)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)55-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(58-27(3)51)46(39,54)42(53)57-7/h10-14,16,21-23,29,38-40,47,54H,8-9,15,17-20,24-26H2,1-7H3/t29-,38+,39-,40-,43-,44-,45+,46+/m1/s1
AuxInfo	1/0/N:39,40,38,41,42,43,44,45,46,1,2,15,3,4,22,16,25,23,27,28,17,5,6,26,24,29,21,18,30,7,10,8,9,11,12,13,14,31,32,33,19,20,36,35,34,37,47,48,50,49,53,51,52,54,55,56,57,58/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;s5;s7;d4s7;d6s8;s6d9;d10;;d15;;d17;;;;s10;s15;s18;;;s22;s25;;s17s26s29;;;;s9s14s19s26;s8s25s31s32;s16s31s33;s20s32s33;s21;;;;;;;s18s39;s36s40;s11s14;s12s32s41;s23s28s31;s24s27s29;d19;d20;d21;s37;s13s42;s19s43;s20s44;s21s33;s1;s2;s3;s4;s5;s6;s15;s16;s17;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s46;s46;s47;s54;/rC:2.73,2.3076,0;2.7202,1.1784,0;1.7562,2.8837,0;1.7367,.6255,0;-1.4224,-1.0206,0;.586,-.8206,0;.7789,2.3244,0;-.8314,-1.8352,0;-1.0042,-.1,0;-.291,2.6817,0;.7691,1.1952,0;.1728,-1.7353,0;;-.9599,1.7748,0;-3.669,-4.3204,0;-2.8021,-4.8268,0;-4.2152,3.6178,0;-4.1001,4.7356,0;-2.6899,.5768,0;.7982,-4.168,0;1.0385,-6.0133,0;-.1826,3.7827,0;-3.6639,-3.3108,0;-3.0666,5.1901,0;-1.3184,-1.8372,0;-3.1698,1.9628,0;-1.1093,4.7139,0;-2.532,-1.827,0;-2.2802,3.4062,0;-3.3055,2.9536,0;-1.9194,-3.3196,0;-.1823,-3.3314,0;-1.0622,-4.8302,0;-2.0236,1.3224,0;-1.0504,-2.8191,0;-1.9253,-4.3252,0;-.1877,-4.3353,0;1.6754,-6.7842,0;-5.7166,5.9132,0;-1.9387,-7.0752,0;2.281,-3.0462,0;1.7179,1.6915,0;-4.3352,.0353,0;2.4219,-4.7709,0;-4.9083,5.3244,0;-1.9338,-6.0752,0;-.3042,.8577,0;.5732,-2.6641,0;-2.7918,-2.8076,0;-2.1538,4.5293,0;-2.3773,-.3731,0;1.1463,-3.2306,0;1.3877,-5.0762,0;.1472,-5.2775,0;.7227,1.5938,0;-3.6688,.781,0;1.436,-4.9382,0;.0524,-6.1794,0;3.1654,2.5534,0;3.1507,.9241,0;1.7598,3.3837,0;1.7317,.1255,0;-1.9199,-1.0708,0;1.0836,-.7717,0;-4.1033,-4.5682,0;-2.8044,-5.3268,0;-4.672,3.4144,0;.0821,4.2068,0;.2907,3.6216,0;-4.1566,-3.3959,0;-3.834,-2.8406,0;-3.3452,5.6053,0;-2.7068,5.5373,0;-1.36,-1.3389,0;-.826,-1.7502,0;-3.3148,1.4843,0;-3.6682,2.0024,0;-1.2936,5.1787,0;-.6911,4.988,0;-3.0243,-1.7397,0;-2.4861,-1.3291,0;-1.7812,3.438,0;-2.1615,2.9205,0;-3.7348,2.6973,0;-1.4873,-3.5711,0;.2729,-3.5382,0;-1.3862,-5.211,0;2.0608,-6.4658,0;1.2899,-7.1027,0;1.9938,-7.1697,0;-6.011,5.5091,0;-6.1207,6.2076,0;-5.4222,6.3174,0;-1.4387,-7.0776,0;-2.4387,-7.0727,0;-1.9412,-7.5752,0;2.1718,-3.5342,0;2.3902,-2.5583,0;2.7689,-3.1554,0;1.7668,1.1939,0;1.669,2.1892,0;2.2155,1.7404,0;-3.9623,-.2979,0;-4.708,.3684,0;-4.6683,-.3376,0;2.5056,-5.2639,0;2.9149,-4.6873,0;2.3383,-4.278,0;-5.2027,4.9203,0;-4.6139,5.7286,0;-1.4338,-6.0776,0;-2.4338,-6.0727,0;-.4627,.3835,0;.639,-5.3681,0;
Duplicates	ChEBI1322_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1322_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1322_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1322_p0.sdf