CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4820_p0 (1987)

Formula C₃₁H₃₉N₅O₅

MW 561.68

InChIKey UJYGDMFEEDNVBF-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 41

Number_Rings 7

Number_Bonds 86

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.02

logP 2.2448

PSA 118.21

MR 165.083

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.37681

PM7_Total_Energy_ev -6741.89701

PM7_Electronic_Energy_ev -73582.17762

PM7_Dipole_Debye 6.06371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.233

PM7_LUMO_Energy_ev -0.389

PM7_COSMO_Area_square_ang 522.87

PM7_COSMO_Volue_cubic_ang 675.96

PM7_Electron_Affinity_ev 0.389

PM7_Ionization_Energy_ev 8.233

PM7_Energy_Gap_ev 7.844

PM7_Global_Hardness_ev 3.922

PM7_Global_Softness_ev 0.25497195308516063

PM7_Chemical_Potential_ev -4.311

PM7_Electronigativity_ev 4.311

PM7_Back_Donation_Energy_ev -0.9805

PM7_Electrophilicity_ev 2.3692913054563998

OPENEYE_Name (6~{a}~{R},7~{R},9~{R})-~{N}-[(1~{S},2~{S},4~{R},7~{S})-2-hydroxy-4,7-diisopropyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-7-methyl-6,6~{a},8,9-tetrahydro-4~{H}-indolo[4,3-fg]quinoline-9-carboxamide

SMILES c1cc2c3c(c[nH]c3c1)CC4C2=CC(CN4C)C(=O)NC5(C(=O)N6C(C(=O)N7CCCC7C6(O5)O)C(C)C)C(C)C

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

InChI 1/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/f/h33H

InChI_3D 1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23-,24+,26+,30-,31+/m1/s1

AuxInfo 1/1/N:25,26,27,28,29,1,15,2,3,16,17,9,14,4,18,30,31,7,19,6,10,8,20,22,5,21,13,11,12,23,24,32,36,35,33,34,39,37,38,41,40/E:(1,2)(3,4)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;s6d9;;;;s7;;s15;s15;;s9s13s18;s10s14;s11;s16;s12;s22;;;;;;s21s25s26;s23s27s28;s4s8;s11s17s22;s12s21s24;s18s20s29;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;s29;s29;s30;s31;s32;s36;s41;/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;-1.0059,-2.7244,0;-1.9747,-3.7547,0;-3.4322,1.4094,0;-2.5066,2.4786,0;.8863,-1.5084,0;-2.0054,-2.7552,0;-2.4348,1.4812,0;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;-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;-3.3963,.9107,0;-3.4681,1.9081,0;-3.9309,1.3735,0;-3.0053,2.4427,0;-2.0079,2.5146,0;-2.5425,2.9774,0;1.3863,-1.5086,0;.3863,-1.5082,0;.8861,-2.0084,0;-2.0208,-2.2554,0;-1.9361,1.5171,0;5.7419,1.2903,0;-1.0025,-.471,0;-4.241,.0109,0;

Duplicates ChEBI4820_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4820_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4820_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4820_p0.sdf

Formula	C₃₁H₃₉N₅O₅
MW	561.68
InChIKey	UJYGDMFEEDNVBF-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	41
Number_Rings	7
Number_Bonds	86
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.02
logP	2.2448
PSA	118.21
MR	165.083
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.37681
PM7_Total_Energy_ev	-6741.89701
PM7_Electronic_Energy_ev	-73582.17762
PM7_Dipole_Debye	6.06371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.233
PM7_LUMO_Energy_ev	-0.389
PM7_COSMO_Area_square_ang	522.87
PM7_COSMO_Volue_cubic_ang	675.96
PM7_Electron_Affinity_ev	0.389
PM7_Ionization_Energy_ev	8.233
PM7_Energy_Gap_ev	7.844
PM7_Global_Hardness_ev	3.922
PM7_Global_Softness_ev	0.25497195308516063
PM7_Chemical_Potential_ev	-4.311
PM7_Electronigativity_ev	4.311
PM7_Back_Donation_Energy_ev	-0.9805
PM7_Electrophilicity_ev	2.3692913054563998
OPENEYE_Name	(6~{a}~{R},7~{R},9~{R})-~{N}-[(1~{S},2~{S},4~{R},7~{S})-2-hydroxy-4,7-diisopropyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-7-methyl-6,6~{a},8,9-tetrahydro-4~{H}-indolo[4,3-fg]quinoline-9-carboxamide
SMILES	c1cc2c3c(c[nH]c3c1)CC4C2=CC(CN4C)C(=O)NC5(C(=O)N6C(C(=O)N7CCCC7C6(O5)O)C(C)C)C(C)C
Canonical_SMILES	O=C([C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(O[C@@]2(N(C1=O)[C@@H](C(C)C)C(=O)N1[C@H]2CCC1)O)C(C)C
InChI	1/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/f/h33H
InChI_3D	1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23-,24+,26+,30-,31+/m1/s1
AuxInfo	1/1/N:25,26,27,28,29,1,15,2,3,16,17,9,14,4,18,30,31,7,19,6,10,8,20,22,5,21,13,11,12,23,24,32,36,35,33,34,39,37,38,41,40/E:(1,2)(3,4)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;s6d9;;;;s7;;s15;s15;;s9s13s18;s10s14;s11;s16;s12;s22;;;;;;s21s25s26;s23s27s28;s4s8;s11s17s22;s12s21s24;s18s20s29;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;s29;s29;s30;s31;s32;s36;s41;/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;-1.0059,-2.7244,0;-1.9747,-3.7547,0;-3.4322,1.4094,0;-2.5066,2.4786,0;.8863,-1.5084,0;-2.0054,-2.7552,0;-2.4348,1.4812,0;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;-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;-3.3963,.9107,0;-3.4681,1.9081,0;-3.9309,1.3735,0;-3.0053,2.4427,0;-2.0079,2.5146,0;-2.5425,2.9774,0;1.3863,-1.5086,0;.3863,-1.5082,0;.8861,-2.0084,0;-2.0208,-2.2554,0;-1.9361,1.5171,0;5.7419,1.2903,0;-1.0025,-.471,0;-4.241,.0109,0;
Duplicates	ChEBI4820_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4820_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4820_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4820_p0.sdf