CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11274_p0 (9090)

Formula C₃₂H₄₃N₅O₅

MW 577.72

InChIKey PBUNVLRHZGSROC-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 42

Number_Rings 7

Number_Bonds 91

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 7

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 2.45

logP 2.7252

PSA 118.21

MR 169.572

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.56158

PM7_Total_Energy_ev -6919.52049

PM7_Electronic_Energy_ev -77503.06311

PM7_Dipole_Debye 6.30759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.261

PM7_LUMO_Energy_ev -0.039

PM7_COSMO_Area_square_ang 547.29

PM7_COSMO_Volue_cubic_ang 702.34

PM7_Electron_Affinity_ev 0.039

PM7_Ionization_Energy_ev 8.261

PM7_Energy_Gap_ev 8.222

PM7_Global_Hardness_ev 4.111

PM7_Global_Softness_ev 0.24324981756263683

PM7_Chemical_Potential_ev -4.15

PM7_Electronigativity_ev 4.15

PM7_Back_Donation_Energy_ev -1.02775

PM7_Electrophilicity_ev 2.094684991486256

OPENEYE_Name (6~{a}~{R},7~{R},9~{R},10~{a}~{R})-~{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},8,9,10,10~{a}-hexahydro-4~{H}-indolo[4,3-fg]quinoline-9-carboxamide

SMILES c1cc2c3c(c[nH]c3c1)CC4C2CC(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]2[C@H](C1)c1cccc3c1c(C2)c[nH]3)C(C)C)O)C

InChI 1/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)/f/h34H

InChI_3D 1S/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)/t20-,22-,24-,25+,26+,31-,32+/m1/s1

AuxInfo 1/1/N:27,28,25,26,29,1,13,2,3,14,16,30,15,12,4,17,32,31,7,20,6,18,8,21,19,22,5,11,9,10,23,24,33,37,36,34,35,40,38,39,42,41/E:(1,2)(3,4)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;;;s7;;s13;;s13;;s6s15;s9;s11s15s17;s12s18;s14;s10;s22;;;;;;s19;s23s25s26;s27s28s30;s4s8;s9s16s22;s10s19s24;s17s21s29;s11s23;d9;d10;d11;s23s24;s24;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;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;5.3194,.0131,0;3.5469,1.022,0;2.6635,1.5469,0;3.5546,-.0001,0;4.4381,1.5218,0;-5.3338,5.579,0;-3.0927,4.0394,0;-.605,2.6694,0;2.66,-.5097,0;-4.4065,8.035,0;-3.571,7.4703,0;.8866,1.5462,0;-5.2016,7.4147,0;;1.7733,1.0273,0;-4.8002,4.7235,0;0,1.0273,0;1.7746,0,0;-3.8498,6.5014,0;-2.1955,4.4812,0;-3.3244,5.6407,0;-.7451,5.8808,0;.4701,5.1573,0;-6.9783,2.7694,0;-8.2792,3.324,0;.8863,-1.5084,0;-6.4237,4.0704,0;-.4992,4.9115,0;-7.3515,3.6972,0;5.3118,1.0353,0;-4.8576,6.467,0;-3.7903,4.7559,0;.8866,-.5084,0;-1.5905,2.8391,0;-6.3333,5.5463,0;-3.2625,3.0539,0;.0347,3.438,0;-2.3388,5.471,0;-2.7625,6.4679,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;5.6756,-.3378,0;2.9801,-.8938,0;2.3382,-.8924,0;-4.7536,8.3949,0;-4.0848,8.4177,0;-3.3359,7.9116,0;-3.1076,7.2826,0;.5644,1.9286,0;1.2087,1.9286,0;-5.6511,7.1959,0;-5.4662,7.839,0;-.1701,-.4702,0;-.4925,.0863,0;2.2071,.7786,0;-4.6973,4.2342,0;-.4922,.9395,0;1.3419,.2505,0;-4.087,6.0612,0;-1.2297,5.7579,0;-.2604,6.0037,0;-.868,6.3654,0;.3471,5.642,0;.593,4.6727,0;.9547,5.2803,0;-6.5144,2.956,0;-7.4422,2.5828,0;-6.7917,2.3056,0;-8.0926,2.8601,0;-8.4658,3.7878,0;-8.7431,3.1374,0;1.3863,-1.5086,0;.3863,-1.5082,0;.8861,-2.0084,0;-6.2371,3.6065,0;-6.6103,4.5343,0;-.3763,4.4268,0;-7.5381,4.1611,0;5.7419,1.2903,0;-1.9104,2.4549,0;-2.2638,6.4314,0;

Duplicates DB11274_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11274_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11274_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11274_p0.sdf

Formula	C₃₂H₄₃N₅O₅
MW	577.72
InChIKey	PBUNVLRHZGSROC-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	42
Number_Rings	7
Number_Bonds	91
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	7
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	2.45
logP	2.7252
PSA	118.21
MR	169.572
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.56158
PM7_Total_Energy_ev	-6919.52049
PM7_Electronic_Energy_ev	-77503.06311
PM7_Dipole_Debye	6.30759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.261
PM7_LUMO_Energy_ev	-0.039
PM7_COSMO_Area_square_ang	547.29
PM7_COSMO_Volue_cubic_ang	702.34
PM7_Electron_Affinity_ev	0.039
PM7_Ionization_Energy_ev	8.261
PM7_Energy_Gap_ev	8.222
PM7_Global_Hardness_ev	4.111
PM7_Global_Softness_ev	0.24324981756263683
PM7_Chemical_Potential_ev	-4.15
PM7_Electronigativity_ev	4.15
PM7_Back_Donation_Energy_ev	-1.02775
PM7_Electrophilicity_ev	2.094684991486256
OPENEYE_Name	(6~{a}~{R},7~{R},9~{R},10~{a}~{R})-~{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},8,9,10,10~{a}-hexahydro-4~{H}-indolo[4,3-fg]quinoline-9-carboxamide
SMILES	c1cc2c3c(c[nH]c3c1)CC4C2CC(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]2[C@H](C1)c1cccc3c1c(C2)c[nH]3)C(C)C)O)C
InChI	1/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)/f/h34H
InChI_3D	1S/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)/t20-,22-,24-,25+,26+,31-,32+/m1/s1
AuxInfo	1/1/N:27,28,25,26,29,1,13,2,3,14,16,30,15,12,4,17,32,31,7,20,6,18,8,21,19,22,5,11,9,10,23,24,33,37,36,34,35,40,38,39,42,41/E:(1,2)(3,4)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;;;s7;;s13;;s13;;s6s15;s9;s11s15s17;s12s18;s14;s10;s22;;;;;;s19;s23s25s26;s27s28s30;s4s8;s9s16s22;s10s19s24;s17s21s29;s11s23;d9;d10;d11;s23s24;s24;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;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;5.3194,.0131,0;3.5469,1.022,0;2.6635,1.5469,0;3.5546,-.0001,0;4.4381,1.5218,0;-5.3338,5.579,0;-3.0927,4.0394,0;-.605,2.6694,0;2.66,-.5097,0;-4.4065,8.035,0;-3.571,7.4703,0;.8866,1.5462,0;-5.2016,7.4147,0;;1.7733,1.0273,0;-4.8002,4.7235,0;0,1.0273,0;1.7746,0,0;-3.8498,6.5014,0;-2.1955,4.4812,0;-3.3244,5.6407,0;-.7451,5.8808,0;.4701,5.1573,0;-6.9783,2.7694,0;-8.2792,3.324,0;.8863,-1.5084,0;-6.4237,4.0704,0;-.4992,4.9115,0;-7.3515,3.6972,0;5.3118,1.0353,0;-4.8576,6.467,0;-3.7903,4.7559,0;.8866,-.5084,0;-1.5905,2.8391,0;-6.3333,5.5463,0;-3.2625,3.0539,0;.0347,3.438,0;-2.3388,5.471,0;-2.7625,6.4679,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;5.6756,-.3378,0;2.9801,-.8938,0;2.3382,-.8924,0;-4.7536,8.3949,0;-4.0848,8.4177,0;-3.3359,7.9116,0;-3.1076,7.2826,0;.5644,1.9286,0;1.2087,1.9286,0;-5.6511,7.1959,0;-5.4662,7.839,0;-.1701,-.4702,0;-.4925,.0863,0;2.2071,.7786,0;-4.6973,4.2342,0;-.4922,.9395,0;1.3419,.2505,0;-4.087,6.0612,0;-1.2297,5.7579,0;-.2604,6.0037,0;-.868,6.3654,0;.3471,5.642,0;.593,4.6727,0;.9547,5.2803,0;-6.5144,2.956,0;-7.4422,2.5828,0;-6.7917,2.3056,0;-8.0926,2.8601,0;-8.4658,3.7878,0;-8.7431,3.1374,0;1.3863,-1.5086,0;.3863,-1.5082,0;.8861,-2.0084,0;-6.2371,3.6065,0;-6.6103,4.5343,0;-.3763,4.4268,0;-7.5381,4.1611,0;5.7419,1.2903,0;-1.9104,2.4549,0;-2.2638,6.4314,0;
Duplicates	DB11274_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11274_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11274_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11274_p0.sdf