CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06595 (5937)

Formula C₃₅H₃₀N₄O₄

MW 570.65

InChIKey BMGQWWVMWDBQGC-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 43

Number_Rings 9

Number_Bonds 81

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.92

logP 6.2356

PSA 77.73

MR 169.205

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.86691

PM7_Total_Energy_ev -6627.43328

PM7_Electronic_Energy_ev -73272.98048

PM7_Dipole_Debye 7.18973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.702

PM7_LUMO_Energy_ev -0.555

PM7_COSMO_Area_square_ang 502.09

PM7_COSMO_Volue_cubic_ang 654.14

PM7_Electron_Affinity_ev 0.555

PM7_Ionization_Energy_ev 7.702

PM7_Energy_Gap_ev 7.147

PM7_Global_Hardness_ev 3.5735

PM7_Global_Softness_ev 0.2798376941374003

PM7_Chemical_Potential_ev -4.1285

PM7_Electronigativity_ev 4.1285

PM7_Back_Donation_Energy_ev -0.893375

PM7_Electrophilicity_ev 2.384848502868336

OPENEYE_Name ~{N}-[(2~{S},3~{R},4~{R},6~{R})-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-~{N}-methyl-benzamide

SMILES c1ccc(cc1)C(=O)N(C2CC3n4c5ccccc5c6c4c7c(c8ccccc8n7C(C2OC)(O3)C)c9c6C(=O)NC9)C

Canonical_SMILES CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O)N(C(=O)c1ccccc1)C

InChI 1/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/f/h36H

InChI_3D 1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1

AuxInfo 1/1/N:33,34,35,1,4,5,2,3,6,7,10,11,8,9,12,13,28,27,19,14,15,20,21,22,29,31,17,16,18,23,24,30,25,26,32,38,39,36,37,40,41,43,42/E:(5,6)(11,12)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;s2;s3;s4;d5;s6;s7;d8;d9;s14;s15;d16;d10s11;d17s18;d12s14;d13s15;s16;s17d23;s18;s19;s20;;s28;s29;s28;s30;s32;;;s21s23s31;s22s24s32;s25s27;s26s29s34;d25;d26;s31s32;s30s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s27;s27;s28;s28;s29;s30;s31;s33;s33;s33;s34;s34;s34;s35;s35;s35;s38;/rC:;-3.2911,-.959,0;-8.6408,4.1558,0;-.8675,.4975,0;.8675,.4975,0;-2.5283,-.3124,0;-8.0291,4.9469,0;-4.2325,-.6217,0;-8.2616,3.2305,0;-.8675,1.5027,0;.8675,1.5027,0;-2.7068,.6715,0;-7.0381,4.8127,0;-4.411,.3623,0;-7.2706,3.0963,0;-5.2617,.8879,0;-6.7073,2.2701,0;-6.2216,.6075,0;0,2.0104,0;-6.9444,1.2986,0;-3.6482,1.0089,0;-6.6589,3.8874,0;-5.0246,1.8594,0;-5.7474,2.5505,0;-6.6555,-.2935,0;0,3.7604,0;-7.825,.8247,0;-2.5981,3.2604,0;-1.7321,3.7604,0;-5.6802,4.7965,0;-3.4641,2.7604,0;-4.9174,4.1499,0;-4.1112,5.7031,0;-.866,5.2604,0;-7.778,6.5746,0;-4.0274,1.9342,0;-5.7175,3.55,0;-7.6464,-.1592,0;-.866,4.2604,0;-6.1816,-1.1741,0;.866,4.2604,0;-3.9495,3.8983,0;-7.0152,5.928,0;0,-.5,0;-3.2018,-1.451,0;-9.1363,4.223,0;-1.3001,.2469,0;1.3001,.2469,0;-2.0576,-.4811,0;-8.2187,5.4096,0;-4.6139,-.945,0;-8.5674,2.835,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.3254,.9948,0;-6.7323,5.2082,0;-8.3049,.6845,0;-8.0146,1.2874,0;-2.8481,3.6934,0;-2.3481,2.8274,0;-1.4821,3.3274,0;-6.0035,4.4151,0;-3.124,2.3939,0;-3.6675,5.4728,0;-4.555,5.9335,0;-3.8809,6.1469,0;-.366,5.2604,0;-.866,5.7604,0;-1.366,5.2604,0;-7.4547,6.956,0;-8.1013,6.1932,0;-8.1594,6.8979,0;-7.9919,-.5206,0;

Duplicates DB06595

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06595.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06595.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06595.sdf

Formula	C₃₅H₃₀N₄O₄
MW	570.65
InChIKey	BMGQWWVMWDBQGC-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	43
Number_Rings	9
Number_Bonds	81
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.92
logP	6.2356
PSA	77.73
MR	169.205
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.86691
PM7_Total_Energy_ev	-6627.43328
PM7_Electronic_Energy_ev	-73272.98048
PM7_Dipole_Debye	7.18973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.702
PM7_LUMO_Energy_ev	-0.555
PM7_COSMO_Area_square_ang	502.09
PM7_COSMO_Volue_cubic_ang	654.14
PM7_Electron_Affinity_ev	0.555
PM7_Ionization_Energy_ev	7.702
PM7_Energy_Gap_ev	7.147
PM7_Global_Hardness_ev	3.5735
PM7_Global_Softness_ev	0.2798376941374003
PM7_Chemical_Potential_ev	-4.1285
PM7_Electronigativity_ev	4.1285
PM7_Back_Donation_Energy_ev	-0.893375
PM7_Electrophilicity_ev	2.384848502868336
OPENEYE_Name	~{N}-[(2~{S},3~{R},4~{R},6~{R})-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-~{N}-methyl-benzamide
SMILES	c1ccc(cc1)C(=O)N(C2CC3n4c5ccccc5c6c4c7c(c8ccccc8n7C(C2OC)(O3)C)c9c6C(=O)NC9)C
Canonical_SMILES	CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O)N(C(=O)c1ccccc1)C
InChI	1/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/f/h36H
InChI_3D	1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1
AuxInfo	1/1/N:33,34,35,1,4,5,2,3,6,7,10,11,8,9,12,13,28,27,19,14,15,20,21,22,29,31,17,16,18,23,24,30,25,26,32,38,39,36,37,40,41,43,42/E:(5,6)(11,12)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;s2;s3;s4;d5;s6;s7;d8;d9;s14;s15;d16;d10s11;d17s18;d12s14;d13s15;s16;s17d23;s18;s19;s20;;s28;s29;s28;s30;s32;;;s21s23s31;s22s24s32;s25s27;s26s29s34;d25;d26;s31s32;s30s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s27;s27;s28;s28;s29;s30;s31;s33;s33;s33;s34;s34;s34;s35;s35;s35;s38;/rC:;-3.2911,-.959,0;-8.6408,4.1558,0;-.8675,.4975,0;.8675,.4975,0;-2.5283,-.3124,0;-8.0291,4.9469,0;-4.2325,-.6217,0;-8.2616,3.2305,0;-.8675,1.5027,0;.8675,1.5027,0;-2.7068,.6715,0;-7.0381,4.8127,0;-4.411,.3623,0;-7.2706,3.0963,0;-5.2617,.8879,0;-6.7073,2.2701,0;-6.2216,.6075,0;0,2.0104,0;-6.9444,1.2986,0;-3.6482,1.0089,0;-6.6589,3.8874,0;-5.0246,1.8594,0;-5.7474,2.5505,0;-6.6555,-.2935,0;0,3.7604,0;-7.825,.8247,0;-2.5981,3.2604,0;-1.7321,3.7604,0;-5.6802,4.7965,0;-3.4641,2.7604,0;-4.9174,4.1499,0;-4.1112,5.7031,0;-.866,5.2604,0;-7.778,6.5746,0;-4.0274,1.9342,0;-5.7175,3.55,0;-7.6464,-.1592,0;-.866,4.2604,0;-6.1816,-1.1741,0;.866,4.2604,0;-3.9495,3.8983,0;-7.0152,5.928,0;0,-.5,0;-3.2018,-1.451,0;-9.1363,4.223,0;-1.3001,.2469,0;1.3001,.2469,0;-2.0576,-.4811,0;-8.2187,5.4096,0;-4.6139,-.945,0;-8.5674,2.835,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.3254,.9948,0;-6.7323,5.2082,0;-8.3049,.6845,0;-8.0146,1.2874,0;-2.8481,3.6934,0;-2.3481,2.8274,0;-1.4821,3.3274,0;-6.0035,4.4151,0;-3.124,2.3939,0;-3.6675,5.4728,0;-4.555,5.9335,0;-3.8809,6.1469,0;-.366,5.2604,0;-.866,5.7604,0;-1.366,5.2604,0;-7.4547,6.956,0;-8.1013,6.1932,0;-8.1594,6.8979,0;-7.9919,-.5206,0;
Duplicates	DB06595
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06595.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06595.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06595.sdf