CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3284_p7 (1153)

Formula C₃₃H₄₀N₄O₇

MW 604.7

InChIKey DCYPPLWVDXGNOW-CSKMVECVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 90

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.2

logP 3.7012

PSA 146.63

MR 174.358

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.06714

PM7_Total_Energy_ev -7403.66116

PM7_Electronic_Energy_ev -87328.55636

PM7_Dipole_Debye 12.50465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.521

PM7_LUMO_Energy_ev -1.656

PM7_COSMO_Area_square_ang 481.51

PM7_COSMO_Volue_cubic_ang 725.46

PM7_Electron_Affinity_ev 1.656

PM7_Ionization_Energy_ev 8.521

PM7_Energy_Gap_ev 6.865

PM7_Global_Hardness_ev 3.4325

PM7_Global_Softness_ev 0.29133284777858703

PM7_Chemical_Potential_ev -5.0885

PM7_Electronigativity_ev 5.0885

PM7_Back_Donation_Energy_ev -0.858125

PM7_Electrophilicity_ev 3.7717162782228697

OPENEYE_Name (2~{S})-2-[12-ethyl-8-(hydroxymethyl)-9-oxo-2-(4-piperidin-1-ium-1-ylpiperidine-1-carbonyl)oxy-11~{H}-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-butanoate

SMILES c1cc(cc2c1nc-3c(c2CC)Cn4c3cc(c(c4=O)CO)C(C(=O)[O-])(CC)O)OC(=O)N5CCC(CC5)[NH+]6CCCCC6

Canonical_SMILES CC[C@](c1cc2c3nc4ccc(cc4c(c3Cn2c(=O)c1CO)CC)OC(=O)N1CC[C@H](CC1)[NH+]1CCCCC1)(C(=O)O)O

InChI 1/C33H40N4O7/c1-3-22-23-16-21(44-32(42)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26(25(19-38)30(37)39)33(43,4-2)31(40)41/h8-9,16-17,20,38,43H,3-7,10-15,18-19H2,1-2H3,(H,40,41)/f/h35H

InChI_3D 1S/C33H40N4O7/c1-3-22-23-16-21(44-32(42)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26(25(19-38)30(37)39)33(43,4-2)31(40)41/h8-9,16-17,20,38,43H,3-7,10-15,18-19H2,1-2H3,(H,40,41)/p+1/t33-/m0/s1

AuxInfo 1/1/N:28,29,30,32,18,19,20,2,1,21,22,23,24,25,26,3,10,17,31,27,8,6,4,5,13,12,7,11,9,14,15,16,33,34,37,36,35,42,39,38,40,41,43,44/E:(6,7)(10,11)(12,13)(14,15)(40,41)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d4s5;s1s4;s2d3;d5;;s9d10;s10;d12;s13;;;s5;;s18;s18;;;s19;s20;s21;s22;s21s22;;;s6s28;s13;s29;s12s15s32;d7s9;s11s14s17;s16s25s26;s23s24s27;s15;d14;d15;d16;s31;s33;s8s16;s1;s2;s3;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s42;s43;s37;/rC:.8754,-1.5086,0;.0042,-1.0111,0;.8719,.5038,0;1.7424,.0018,0;3.4792,.0014,0;2.6115,.5047,0;1.7418,-1.0055,0;;3.4762,-1.004,0;6.0818,-1.5041,0;5.2135,-1.0018,0;6.9528,-1.0022,0;6.9498,.007,0;6.0808,.5048,0;9.3358,-2.3747,0;-1.732,-.0039,0;4.3407,.5126,0;-7.8059,2.1957,0;-6.941,2.6976,0;-7.8095,1.1957,0;-3.479,1.9999,0;-4.3432,.4954,0;-6.0708,2.1945,0;-6.9393,.6925,0;-2.6074,1.4993,0;-3.4715,-.0052,0;-4.3425,1.4954,0;2.6125,2.5047,0;7.4711,-3.6087,0;2.612,1.5047,0;7.8142,.5097,0;7.9702,-2.7421,0;8.4693,-1.8756,0;2.6102,-1.5042,0;5.2154,.0036,0;-2.5992,.4941,0;-6.0655,1.1893,0;10.2013,-1.8737,0;6.0784,1.5048,0;9.3369,-3.3747,0;-1.7298,-1.0039,0;8.6787,1.0125,0;8.9684,-1.009,0;-.8671,.498,0;.8772,-2.0086,0;-.4277,-1.263,0;.8717,1.0038,0;6.0814,-2.0041,0;4.0167,.8934,0;4.6614,.8962,0;-8.2985,2.1097,0;-7.9771,2.6655,0;-7.2628,3.0803,0;-6.6197,3.0808,0;-7.9813,.7261,0;-8.3017,1.2838,0;-3.802,2.3816,0;-3.1589,2.384,0;-4.5136,.0253,0;-4.8356,.5821,0;-5.9004,2.6645,0;-5.5781,2.1092,0;-6.6197,.308,0;-7.2617,.3103,0;-2.4384,1.9698,0;-2.1145,1.4155,0;-3.1508,-.3888,0;-3.7928,-.3884,0;-4.515,1.9647,0;2.1125,2.505,0;3.1125,2.5044,0;2.6128,3.0047,0;7.0378,-3.3592,0;7.9044,-3.8582,0;7.2216,-4.042,0;2.112,1.505,0;3.112,1.5044,0;7.5629,.942,0;8.0656,.0775,0;8.4035,-2.9917,0;7.5369,-2.4926,0;8.6771,1.5125,0;9.4684,-1.0085,0;-5.8958,.719,0;

Duplicates ChEBI3284_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3284_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3284_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3284_p7.sdf

Formula	C₃₃H₄₀N₄O₇
MW	604.7
InChIKey	DCYPPLWVDXGNOW-CSKMVECVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	90
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.2
logP	3.7012
PSA	146.63
MR	174.358
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.06714
PM7_Total_Energy_ev	-7403.66116
PM7_Electronic_Energy_ev	-87328.55636
PM7_Dipole_Debye	12.50465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.521
PM7_LUMO_Energy_ev	-1.656
PM7_COSMO_Area_square_ang	481.51
PM7_COSMO_Volue_cubic_ang	725.46
PM7_Electron_Affinity_ev	1.656
PM7_Ionization_Energy_ev	8.521
PM7_Energy_Gap_ev	6.865
PM7_Global_Hardness_ev	3.4325
PM7_Global_Softness_ev	0.29133284777858703
PM7_Chemical_Potential_ev	-5.0885
PM7_Electronigativity_ev	5.0885
PM7_Back_Donation_Energy_ev	-0.858125
PM7_Electrophilicity_ev	3.7717162782228697
OPENEYE_Name	(2~{S})-2-[12-ethyl-8-(hydroxymethyl)-9-oxo-2-(4-piperidin-1-ium-1-ylpiperidine-1-carbonyl)oxy-11~{H}-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-butanoate
SMILES	c1cc(cc2c1nc-3c(c2CC)Cn4c3cc(c(c4=O)CO)C(C(=O)[O-])(CC)O)OC(=O)N5CCC(CC5)[NH+]6CCCCC6
Canonical_SMILES	CC[C@](c1cc2c3nc4ccc(cc4c(c3Cn2c(=O)c1CO)CC)OC(=O)N1CC[C@H](CC1)[NH+]1CCCCC1)(C(=O)O)O
InChI	1/C33H40N4O7/c1-3-22-23-16-21(44-32(42)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26(25(19-38)30(37)39)33(43,4-2)31(40)41/h8-9,16-17,20,38,43H,3-7,10-15,18-19H2,1-2H3,(H,40,41)/f/h35H
InChI_3D	1S/C33H40N4O7/c1-3-22-23-16-21(44-32(42)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26(25(19-38)30(37)39)33(43,4-2)31(40)41/h8-9,16-17,20,38,43H,3-7,10-15,18-19H2,1-2H3,(H,40,41)/p+1/t33-/m0/s1
AuxInfo	1/1/N:28,29,30,32,18,19,20,2,1,21,22,23,24,25,26,3,10,17,31,27,8,6,4,5,13,12,7,11,9,14,15,16,33,34,37,36,35,42,39,38,40,41,43,44/E:(6,7)(10,11)(12,13)(14,15)(40,41)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d4s5;s1s4;s2d3;d5;;s9d10;s10;d12;s13;;;s5;;s18;s18;;;s19;s20;s21;s22;s21s22;;;s6s28;s13;s29;s12s15s32;d7s9;s11s14s17;s16s25s26;s23s24s27;s15;d14;d15;d16;s31;s33;s8s16;s1;s2;s3;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s42;s43;s37;/rC:.8754,-1.5086,0;.0042,-1.0111,0;.8719,.5038,0;1.7424,.0018,0;3.4792,.0014,0;2.6115,.5047,0;1.7418,-1.0055,0;;3.4762,-1.004,0;6.0818,-1.5041,0;5.2135,-1.0018,0;6.9528,-1.0022,0;6.9498,.007,0;6.0808,.5048,0;9.3358,-2.3747,0;-1.732,-.0039,0;4.3407,.5126,0;-7.8059,2.1957,0;-6.941,2.6976,0;-7.8095,1.1957,0;-3.479,1.9999,0;-4.3432,.4954,0;-6.0708,2.1945,0;-6.9393,.6925,0;-2.6074,1.4993,0;-3.4715,-.0052,0;-4.3425,1.4954,0;2.6125,2.5047,0;7.4711,-3.6087,0;2.612,1.5047,0;7.8142,.5097,0;7.9702,-2.7421,0;8.4693,-1.8756,0;2.6102,-1.5042,0;5.2154,.0036,0;-2.5992,.4941,0;-6.0655,1.1893,0;10.2013,-1.8737,0;6.0784,1.5048,0;9.3369,-3.3747,0;-1.7298,-1.0039,0;8.6787,1.0125,0;8.9684,-1.009,0;-.8671,.498,0;.8772,-2.0086,0;-.4277,-1.263,0;.8717,1.0038,0;6.0814,-2.0041,0;4.0167,.8934,0;4.6614,.8962,0;-8.2985,2.1097,0;-7.9771,2.6655,0;-7.2628,3.0803,0;-6.6197,3.0808,0;-7.9813,.7261,0;-8.3017,1.2838,0;-3.802,2.3816,0;-3.1589,2.384,0;-4.5136,.0253,0;-4.8356,.5821,0;-5.9004,2.6645,0;-5.5781,2.1092,0;-6.6197,.308,0;-7.2617,.3103,0;-2.4384,1.9698,0;-2.1145,1.4155,0;-3.1508,-.3888,0;-3.7928,-.3884,0;-4.515,1.9647,0;2.1125,2.505,0;3.1125,2.5044,0;2.6128,3.0047,0;7.0378,-3.3592,0;7.9044,-3.8582,0;7.2216,-4.042,0;2.112,1.505,0;3.112,1.5044,0;7.5629,.942,0;8.0656,.0775,0;8.4035,-2.9917,0;7.5369,-2.4926,0;8.6771,1.5125,0;9.4684,-1.0085,0;-5.8958,.719,0;
Duplicates	ChEBI3284_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3284_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3284_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3284_p7.sdf