CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3181_p0 (1079)

Formula C₃₂H₄₀BrN₅O₅

MW 654.6

InChIKey OZVBMTJYIDMWIL-CSKMVECVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 43

Number_Rings 7

Number_Bonds 89

Rotat_Bonds 7

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 3.69

logP 3.3974

PSA 118.21

MR 177.59

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.88262

PM7_Total_Energy_ev -7100.80875

PM7_Electronic_Energy_ev -78751.41432

PM7_Dipole_Debye 6.35579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.406

PM7_LUMO_Energy_ev -0.588

PM7_COSMO_Area_square_ang 565.41

PM7_COSMO_Volue_cubic_ang 728.35

PM7_Electron_Affinity_ev 0.588

PM7_Ionization_Energy_ev 8.406

PM7_Energy_Gap_ev 7.818

PM7_Global_Hardness_ev 3.909

PM7_Global_Softness_ev 0.2558199027884369

PM7_Chemical_Potential_ev -4.497

PM7_Electronigativity_ev 4.497

PM7_Back_Donation_Energy_ev -0.97725

PM7_Electrophilicity_ev 2.5867240982348427

OPENEYE_Name (6~{a}~{R},7~{R},9~{R})-5-bromo-~{N}-[(1~{S},2~{S},4~{R},7~{S})-2-hydroxy-7-isobutyl-4-isopropyl-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)Br)CC4C2=CC(CN4C)C(=O)NC5(C(=O)N6C(C(=O)N7CCCC7C6(O5)O)CC(C)C)C(C)C

Canonical_SMILES CC(C[C@H]1C(=O)N2CCC[C@H]2[C@]2(N1C(=O)[C@@](O2)(NC(=O)[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c([nH]3)Br)C(C)C)O)C

InChI 1/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/f/h35H

InChI_3D 1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1

AuxInfo 1/1/N:27,28,25,26,29,1,15,2,3,16,17,30,9,14,18,32,31,19,5,10,6,7,20,21,22,4,8,13,11,12,23,24,43,33,37,36,34,35,40,38,39,42,41/E:(1,2)(3,4)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s4;d3s4;d6;;s5d9;;;;s6;;s15;s15;;s9s13s18;s10s14;s11;s16;s12;s22;;;;;;s21;s23s25s26;s27s28s30;s7s8;s11s17s22;s12s21s24;s18s20s29;s13s23;d11;d12;d13;s23s24;s24;s8;s1;s2;s3;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;s30;s31;s32;s33;s37;s42;/rC:3.5704,3.0733,0;2.6713,2.5714,0;4.4538,2.5485,0;3.5469,1.022,0;2.6635,1.5469,0;3.5546,-.0001,0;4.4381,1.5218,0;5.3194,.0131,0;.8866,1.5462,0;1.7733,1.0273,0;-4.8152,4.1715,0;-2.5741,2.6319,0;-.3457,1.9656,0;2.66,-.5097,0;-3.888,6.6275,0;-3.0524,6.0628,0;-4.683,6.0072,0;;0,1.0273,0;1.7746,0,0;-4.2816,3.316,0;-3.3312,5.0939,0;-1.6769,3.0737,0;-2.8058,4.2332,0;-.2265,4.4733,0;.9887,3.7498,0;-4.8487,1.153,0;-3.6643,.3802,0;.8863,-1.5084,0;-4.0758,2.3374,0;.0194,3.504,0;-3.8701,1.3588,0;5.3118,1.0353,0;-4.339,5.0595,0;-3.2717,3.3484,0;.8866,-.5084,0;-1.3312,2.1354,0;-5.8147,4.1388,0;-2.7439,1.6464,0;.294,2.7342,0;-1.8202,4.0635,0;-2.2439,5.0604,0;6.0318,-.6887,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;.8866,2.0462,0;2.9801,-.8938,0;2.3382,-.8924,0;-4.235,6.9874,0;-3.5662,7.0102,0;-2.8173,6.5041,0;-2.589,5.8751,0;-5.1326,5.7884,0;-4.9476,6.4315,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9395,0;2.2073,.2505,0;-4.7455,3.1294,0;-3.5684,4.6537,0;-.7112,4.3504,0;.2582,4.5962,0;-.3494,4.9579,0;.8657,4.2345,0;1.1116,3.2652,0;1.4733,3.8727,0;-4.9515,1.6423,0;-4.7458,.6637,0;-5.338,1.0501,0;-3.175,.4831,0;-3.5614,-.1091,0;-4.1536,.2773,0;1.3863,-1.5086,0;.8861,-2.0084,0;.3863,-1.5082,0;-4.5651,2.2345,0;-3.5865,2.4403,0;.1423,3.0193,0;-3.3808,1.4617,0;5.7419,1.2903,0;-1.6511,1.7511,0;-1.7453,5.0239,0;

Duplicates ChEBI3181_p0;ChEBI3182_m1_p0;ChEBI94726_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3181_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3181_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3181_p0.sdf

Formula	C₃₂H₄₀BrN₅O₅
MW	654.6
InChIKey	OZVBMTJYIDMWIL-CSKMVECVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	43
Number_Rings	7
Number_Bonds	89
Rotat_Bonds	7
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	3.69
logP	3.3974
PSA	118.21
MR	177.59
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.88262
PM7_Total_Energy_ev	-7100.80875
PM7_Electronic_Energy_ev	-78751.41432
PM7_Dipole_Debye	6.35579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.406
PM7_LUMO_Energy_ev	-0.588
PM7_COSMO_Area_square_ang	565.41
PM7_COSMO_Volue_cubic_ang	728.35
PM7_Electron_Affinity_ev	0.588
PM7_Ionization_Energy_ev	8.406
PM7_Energy_Gap_ev	7.818
PM7_Global_Hardness_ev	3.909
PM7_Global_Softness_ev	0.2558199027884369
PM7_Chemical_Potential_ev	-4.497
PM7_Electronigativity_ev	4.497
PM7_Back_Donation_Energy_ev	-0.97725
PM7_Electrophilicity_ev	2.5867240982348427
OPENEYE_Name	(6~{a}~{R},7~{R},9~{R})-5-bromo-~{N}-[(1~{S},2~{S},4~{R},7~{S})-2-hydroxy-7-isobutyl-4-isopropyl-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)Br)CC4C2=CC(CN4C)C(=O)NC5(C(=O)N6C(C(=O)N7CCCC7C6(O5)O)CC(C)C)C(C)C
Canonical_SMILES	CC(C[C@H]1C(=O)N2CCC[C@H]2[C@]2(N1C(=O)[C@@](O2)(NC(=O)[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c([nH]3)Br)C(C)C)O)C
InChI	1/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/f/h35H
InChI_3D	1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1
AuxInfo	1/1/N:27,28,25,26,29,1,15,2,3,16,17,30,9,14,18,32,31,19,5,10,6,7,20,21,22,4,8,13,11,12,23,24,43,33,37,36,34,35,40,38,39,42,41/E:(1,2)(3,4)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s4;d3s4;d6;;s5d9;;;;s6;;s15;s15;;s9s13s18;s10s14;s11;s16;s12;s22;;;;;;s21;s23s25s26;s27s28s30;s7s8;s11s17s22;s12s21s24;s18s20s29;s13s23;d11;d12;d13;s23s24;s24;s8;s1;s2;s3;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;s30;s31;s32;s33;s37;s42;/rC:3.5704,3.0733,0;2.6713,2.5714,0;4.4538,2.5485,0;3.5469,1.022,0;2.6635,1.5469,0;3.5546,-.0001,0;4.4381,1.5218,0;5.3194,.0131,0;.8866,1.5462,0;1.7733,1.0273,0;-4.8152,4.1715,0;-2.5741,2.6319,0;-.3457,1.9656,0;2.66,-.5097,0;-3.888,6.6275,0;-3.0524,6.0628,0;-4.683,6.0072,0;;0,1.0273,0;1.7746,0,0;-4.2816,3.316,0;-3.3312,5.0939,0;-1.6769,3.0737,0;-2.8058,4.2332,0;-.2265,4.4733,0;.9887,3.7498,0;-4.8487,1.153,0;-3.6643,.3802,0;.8863,-1.5084,0;-4.0758,2.3374,0;.0194,3.504,0;-3.8701,1.3588,0;5.3118,1.0353,0;-4.339,5.0595,0;-3.2717,3.3484,0;.8866,-.5084,0;-1.3312,2.1354,0;-5.8147,4.1388,0;-2.7439,1.6464,0;.294,2.7342,0;-1.8202,4.0635,0;-2.2439,5.0604,0;6.0318,-.6887,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;.8866,2.0462,0;2.9801,-.8938,0;2.3382,-.8924,0;-4.235,6.9874,0;-3.5662,7.0102,0;-2.8173,6.5041,0;-2.589,5.8751,0;-5.1326,5.7884,0;-4.9476,6.4315,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9395,0;2.2073,.2505,0;-4.7455,3.1294,0;-3.5684,4.6537,0;-.7112,4.3504,0;.2582,4.5962,0;-.3494,4.9579,0;.8657,4.2345,0;1.1116,3.2652,0;1.4733,3.8727,0;-4.9515,1.6423,0;-4.7458,.6637,0;-5.338,1.0501,0;-3.175,.4831,0;-3.5614,-.1091,0;-4.1536,.2773,0;1.3863,-1.5086,0;.8861,-2.0084,0;.3863,-1.5082,0;-4.5651,2.2345,0;-3.5865,2.4403,0;.1423,3.0193,0;-3.3808,1.4617,0;5.7419,1.2903,0;-1.6511,1.7511,0;-1.7453,5.0239,0;
Duplicates	ChEBI3181_p0;ChEBI3182_m1_p0;ChEBI94726_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3181_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3181_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3181_p0.sdf