CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3181_p7 (1080)

Formula C₃₂H₄₁BrN₅O₅

MW 655.61

InChIKey OZVBMTJYIDMWIL-IYLHFCNFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 84

Number_Heavy_Atoms 43

Number_Rings 7

Number_Bonds 90

Rotat_Bonds 7

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 3.69

logP 3.6116

PSA 119.41

MR 178.553

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.53144

PM7_Total_Energy_ev -7108.258

PM7_Electronic_Energy_ev -79369.48881

PM7_Dipole_Debye 12.15185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.287

PM7_LUMO_Energy_ev -3.662

PM7_COSMO_Area_square_ang 565.01

PM7_COSMO_Volue_cubic_ang 730.04

PM7_Electron_Affinity_ev 3.662

PM7_Ionization_Energy_ev 11.287

PM7_Energy_Gap_ev 7.625

PM7_Global_Hardness_ev 3.8125

PM7_Global_Softness_ev 0.26229508196721313

PM7_Chemical_Potential_ev -7.4745

PM7_Electronigativity_ev 7.4745

PM7_Back_Donation_Energy_ev -0.953125

PM7_Electrophilicity_ev 7.3269705245901635

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-4,6,6~{a},7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide

SMILES c1cc2c3c(c([nH]c3c1)Br)CC4C2=CC(C[NH+]4C)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]1C[N@@H+](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)/p+1/fC32H41BrN5O5/h35-36H/q+1

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)/p+1/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:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/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;-.2373,-1.8498,0;-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;-.6205,-1.5287,0;.146,-2.1709,0;-.5584,-2.2331,0;-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;1.2074,-.8919,0;

Duplicates ChEBI3181_p7;ChEBI3182_m1_p7;ChEBI94726_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3181_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3181_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3181_p7.sdf

Formula	C₃₂H₄₁BrN₅O₅
MW	655.61
InChIKey	OZVBMTJYIDMWIL-IYLHFCNFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	84
Number_Heavy_Atoms	43
Number_Rings	7
Number_Bonds	90
Rotat_Bonds	7
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	3.69
logP	3.6116
PSA	119.41
MR	178.553
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.53144
PM7_Total_Energy_ev	-7108.258
PM7_Electronic_Energy_ev	-79369.48881
PM7_Dipole_Debye	12.15185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.287
PM7_LUMO_Energy_ev	-3.662
PM7_COSMO_Area_square_ang	565.01
PM7_COSMO_Volue_cubic_ang	730.04
PM7_Electron_Affinity_ev	3.662
PM7_Ionization_Energy_ev	11.287
PM7_Energy_Gap_ev	7.625
PM7_Global_Hardness_ev	3.8125
PM7_Global_Softness_ev	0.26229508196721313
PM7_Chemical_Potential_ev	-7.4745
PM7_Electronigativity_ev	7.4745
PM7_Back_Donation_Energy_ev	-0.953125
PM7_Electrophilicity_ev	7.3269705245901635
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-4,6,6~{a},7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide
SMILES	c1cc2c3c(c([nH]c3c1)Br)CC4C2=CC(C[NH+]4C)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]1C[N@@H+](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)/p+1/fC32H41BrN5O5/h35-36H/q+1
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)/p+1/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:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/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;-.2373,-1.8498,0;-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;-.6205,-1.5287,0;.146,-2.1709,0;-.5584,-2.2331,0;-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;1.2074,-.8919,0;
Duplicates	ChEBI3181_p7;ChEBI3182_m1_p7;ChEBI94726_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3181_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3181_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3181_p7.sdf