CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184047_p7 (98785)

Formula C₂₉H₃₆N₅O₅

MW 534.63

InChIKey BGHDUTQZGWOQIA-KNXODPKJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 39

Number_Rings 7

Number_Bonds 81

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.27

logP 1.8229

PSA 119.41

MR 156.432

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.01786

PM7_Total_Energy_ev -6449.44

PM7_Electronic_Energy_ev -69061.82082

PM7_Dipole_Debye 20.04487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.153

PM7_LUMO_Energy_ev -3.604

PM7_COSMO_Area_square_ang 489.89

PM7_COSMO_Volue_cubic_ang 627.9

PM7_Electron_Affinity_ev 3.604

PM7_Ionization_Energy_ev 11.153

PM7_Energy_Gap_ev 7.549

PM7_Global_Hardness_ev 3.7745

PM7_Global_Softness_ev 0.26493575307987816

PM7_Chemical_Potential_ev -7.3785

PM7_Electronigativity_ev 7.3785

PM7_Back_Donation_Energy_ev -0.943625

PM7_Electrophilicity_ev 7.211850874287985

OPENEYE_Name (6~{a}~{R},7~{R},9~{R})-~{N}-[(1~{S},2~{S},4~{R},7~{S})-2-hydroxy-7-isopropyl-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-7-methyl-4,6,6~{a},7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide

SMILES c1cc2c3c(c[nH]c3c1)CC4C2=CC(C[NH+]4C)C(=O)NC5(C(=O)N6C(C(=O)N7CCCC7C6(O5)O)C(C)C)C

Canonical_SMILES O=C([C@H]1C[N@@H+](C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@]1(C)O[C@@]2(N(C1=O)[C@@H](C(C)C)C(=O)N1[C@H]2CCC1)O

InChI 1/C29H35N5O5/c1-15(2)24-26(36)33-10-6-9-22(33)29(38)34(24)27(37)28(3,39-29)31-25(35)17-11-19-18-7-5-8-20-23(18)16(13-30-20)12-21(19)32(4)14-17/h5,7-8,11,13,15,17,21-22,24,30,38H,6,9-10,12,14H2,1-4H3,(H,31,35)/p+1/fC29H36N5O5/h31-32H/q+1

InChI_3D 1S/C29H35N5O5/c1-15(2)24-26(36)33-10-6-9-22(33)29(38)34(24)27(37)28(3,39-29)31-25(35)17-11-19-18-7-5-8-20-23(18)16(13-30-20)12-21(19)32(4)14-17/h5,7-8,11,13,15,17,21-22,24,30,38H,6,9-10,12,14H2,1-4H3,(H,31,35)/p+1/t17-,21-,22+,24+,28-,29+/m1/s1

AuxInfo 1/1/N:26,27,25,28,1,15,2,3,16,17,9,14,4,18,29,7,19,6,10,8,20,22,5,21,13,11,12,23,24,30,34,33,31,32,37,35,36,39,38/E:(1,2)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;s6d9;;;;s7;;s15;s15;;s9s13s18;s10s14;s11;s16;s12;s22;s23;;;;s21s26s27;s4s8;s11s17s22;s12s21s24;s18s20s28;s13s23;d11;d12;d13;s23s24;s24;s1;s2;s3;s4;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s30;s34;s39;s33;/rC:3.5704,3.0733,0;2.6713,2.5714,0;4.4538,2.5485,0;5.3194,.0131,0;3.5469,1.022,0;2.6635,1.5469,0;3.5546,-.0001,0;4.4381,1.5218,0;.8866,1.5462,0;1.7733,1.0273,0;-3.9409,-3.161,0;-2.0316,-1.2251,0;-.9845,.8517,0;2.66,-.5097,0;-6.1958,-1.8169,0;-5.4932,-1.0935,0;-5.7249,-2.7085,0;;0,1.0273,0;1.7746,0,0;-3.0049,-2.7859,0;-4.5883,-1.5381,0;-2.3091,-.2642,0;-3.6488,-1.172,0;-2.3809,.7332,0;-1.0059,-2.7244,0;-1.9747,-3.7547,0;.2444,-1.2749,0;-2.0054,-2.7552,0;5.3118,1.0353,0;-4.7314,-2.5363,0;-2.8595,-1.786,0;.8866,-.5084,0;-1.3246,-.0887,0;-4.0842,-4.1507,0;-1.0913,-1.5652,0;-1.6288,1.6165,0;-3.3086,-.2315,0;-4.3645,-.4736,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;5.6756,-.3378,0;.8866,2.0462,0;2.9801,-.8938,0;2.3382,-.8924,0;-6.6111,-2.0954,0;-6.5162,-1.433,0;-5.8864,-.7845,0;-5.2271,-.6702,0;-5.5884,-3.1895,0;-6.189,-2.8945,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.4965,0;2.2073,.2505,0;-2.9027,-3.2753,0;-4.1966,-1.8489,0;-2.8796,.6973,0;-2.4168,1.2319,0;-1.8822,.7691,0;-1.0213,-2.2247,0;-.5061,-2.7091,0;-.9905,-3.2242,0;-1.4749,-3.7393,0;-2.4744,-3.7701,0;-1.9593,-4.2545,0;-.1389,-.9538,0;.6277,-1.596,0;-.0767,-1.6582,0;-2.0208,-2.2554,0;5.7419,1.2903,0;-1.0025,-.471,0;-4.241,.0109,0;1.2074,-.8919,0;

Duplicates ChEBI184047_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184047_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184047_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184047_p7.sdf

Formula	C₂₉H₃₆N₅O₅
MW	534.63
InChIKey	BGHDUTQZGWOQIA-KNXODPKJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	39
Number_Rings	7
Number_Bonds	81
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.27
logP	1.8229
PSA	119.41
MR	156.432
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.01786
PM7_Total_Energy_ev	-6449.44
PM7_Electronic_Energy_ev	-69061.82082
PM7_Dipole_Debye	20.04487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.153
PM7_LUMO_Energy_ev	-3.604
PM7_COSMO_Area_square_ang	489.89
PM7_COSMO_Volue_cubic_ang	627.9
PM7_Electron_Affinity_ev	3.604
PM7_Ionization_Energy_ev	11.153
PM7_Energy_Gap_ev	7.549
PM7_Global_Hardness_ev	3.7745
PM7_Global_Softness_ev	0.26493575307987816
PM7_Chemical_Potential_ev	-7.3785
PM7_Electronigativity_ev	7.3785
PM7_Back_Donation_Energy_ev	-0.943625
PM7_Electrophilicity_ev	7.211850874287985
OPENEYE_Name	(6~{a}~{R},7~{R},9~{R})-~{N}-[(1~{S},2~{S},4~{R},7~{S})-2-hydroxy-7-isopropyl-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-7-methyl-4,6,6~{a},7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide
SMILES	c1cc2c3c(c[nH]c3c1)CC4C2=CC(C[NH+]4C)C(=O)NC5(C(=O)N6C(C(=O)N7CCCC7C6(O5)O)C(C)C)C
Canonical_SMILES	O=C([C@H]1C[N@@H+](C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@]1(C)O[C@@]2(N(C1=O)[C@@H](C(C)C)C(=O)N1[C@H]2CCC1)O
InChI	1/C29H35N5O5/c1-15(2)24-26(36)33-10-6-9-22(33)29(38)34(24)27(37)28(3,39-29)31-25(35)17-11-19-18-7-5-8-20-23(18)16(13-30-20)12-21(19)32(4)14-17/h5,7-8,11,13,15,17,21-22,24,30,38H,6,9-10,12,14H2,1-4H3,(H,31,35)/p+1/fC29H36N5O5/h31-32H/q+1
InChI_3D	1S/C29H35N5O5/c1-15(2)24-26(36)33-10-6-9-22(33)29(38)34(24)27(37)28(3,39-29)31-25(35)17-11-19-18-7-5-8-20-23(18)16(13-30-20)12-21(19)32(4)14-17/h5,7-8,11,13,15,17,21-22,24,30,38H,6,9-10,12,14H2,1-4H3,(H,31,35)/p+1/t17-,21-,22+,24+,28-,29+/m1/s1
AuxInfo	1/1/N:26,27,25,28,1,15,2,3,16,17,9,14,4,18,29,7,19,6,10,8,20,22,5,21,13,11,12,23,24,30,34,33,31,32,37,35,36,39,38/E:(1,2)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;s6d9;;;;s7;;s15;s15;;s9s13s18;s10s14;s11;s16;s12;s22;s23;;;;s21s26s27;s4s8;s11s17s22;s12s21s24;s18s20s28;s13s23;d11;d12;d13;s23s24;s24;s1;s2;s3;s4;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s30;s34;s39;s33;/rC:3.5704,3.0733,0;2.6713,2.5714,0;4.4538,2.5485,0;5.3194,.0131,0;3.5469,1.022,0;2.6635,1.5469,0;3.5546,-.0001,0;4.4381,1.5218,0;.8866,1.5462,0;1.7733,1.0273,0;-3.9409,-3.161,0;-2.0316,-1.2251,0;-.9845,.8517,0;2.66,-.5097,0;-6.1958,-1.8169,0;-5.4932,-1.0935,0;-5.7249,-2.7085,0;;0,1.0273,0;1.7746,0,0;-3.0049,-2.7859,0;-4.5883,-1.5381,0;-2.3091,-.2642,0;-3.6488,-1.172,0;-2.3809,.7332,0;-1.0059,-2.7244,0;-1.9747,-3.7547,0;.2444,-1.2749,0;-2.0054,-2.7552,0;5.3118,1.0353,0;-4.7314,-2.5363,0;-2.8595,-1.786,0;.8866,-.5084,0;-1.3246,-.0887,0;-4.0842,-4.1507,0;-1.0913,-1.5652,0;-1.6288,1.6165,0;-3.3086,-.2315,0;-4.3645,-.4736,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;5.6756,-.3378,0;.8866,2.0462,0;2.9801,-.8938,0;2.3382,-.8924,0;-6.6111,-2.0954,0;-6.5162,-1.433,0;-5.8864,-.7845,0;-5.2271,-.6702,0;-5.5884,-3.1895,0;-6.189,-2.8945,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.4965,0;2.2073,.2505,0;-2.9027,-3.2753,0;-4.1966,-1.8489,0;-2.8796,.6973,0;-2.4168,1.2319,0;-1.8822,.7691,0;-1.0213,-2.2247,0;-.5061,-2.7091,0;-.9905,-3.2242,0;-1.4749,-3.7393,0;-2.4744,-3.7701,0;-1.9593,-4.2545,0;-.1389,-.9538,0;.6277,-1.596,0;-.0767,-1.6582,0;-2.0208,-2.2554,0;5.7419,1.2903,0;-1.0025,-.471,0;-4.241,.0109,0;1.2074,-.8919,0;
Duplicates	ChEBI184047_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184047_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184047_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184047_p7.sdf