CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12471_p0 (10233)

Formula C₄₄H₆₇N₅O₄

MW 730.04

InChIKey BODYFEUFKHPRCK-VQOIMOGQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 53

Number_Rings 7

Number_Bonds 126

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 7.22

logP 9.3187

PSA 125.38

MR 211.65

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.99998

PM7_Total_Energy_ev -8420.98321

PM7_Electronic_Energy_ev -115859.88525

PM7_Dipole_Debye 7.37049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.354

PM7_LUMO_Energy_ev -0.667

PM7_COSMO_Area_square_ang 651.67

PM7_COSMO_Volue_cubic_ang 943.67

PM7_Electron_Affinity_ev 0.667

PM7_Ionization_Energy_ev 9.354

PM7_Energy_Gap_ev 8.687

PM7_Global_Hardness_ev 4.3435

PM7_Global_Softness_ev 0.23022907793254288

PM7_Chemical_Potential_ev -5.0105

PM7_Electronigativity_ev 5.0105

PM7_Back_Donation_Energy_ev -1.085875

PM7_Electrophilicity_ev 2.8899631921261655

OPENEYE_Name (1~{R},5~{S},6~{R},7~{R},10~{R},11~{R},14~{R},15~{S},20~{R},21~{R})-21-[(2~{R})-2-amino-2,3,3-trimethyl-butoxy]-7-[(1~{R})-1,2-dimethylpropyl]-5,7,10,15-tetramethyl-20-[5-(4-pyridyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.0^{1,14}.0^{2,11}.0^{5,10}]henicos-2-ene-6-carboxylic acid

SMILES c1cnccc1c2ncnn2C3CC45C6=CCC7(C(C(CCC7(C6CCC4C(C3OCC(C)(C(C)(C)C)N)(COC5)C)C)(C)C(C)C(C)C)C(=O)O)C

Canonical_SMILES C[C@@](C(C)(C)C)(CO[C@H]1[C@@H](C[C@]23[C@H]([C@@]1(C)COC2)CC[C@H]1C3=CC[C@@]2([C@]1(C)CC[C@]([C@H]2C(=O)O)(C)[C@@H](C(C)C)C)C)n1ncnc1c1ccncc1)N

InChI 1/C44H67N5O4/c1-27(2)28(3)39(7)18-19-41(9)30-12-13-33-40(8)23-52-25-44(33,31(30)14-17-42(41,10)34(39)37(50)51)22-32(35(40)53-24-43(11,45)38(4,5)6)49-36(47-26-48-49)29-15-20-46-21-16-29/h14-16,20-21,26-28,30,32-35H,12-13,17-19,22-25,45H2,1-11H3,(H,50,51)/f/h50H

InChI_3D 1S/C44H67N5O4/c1-27(2)28(3)39(7)18-19-41(9)30-12-13-33-40(8)23-52-25-44(33,31(30)14-17-42(41,10)34(39)37(50)51)22-32(35(40)53-24-43(11,45)38(4,5)6)49-36(47-26-48-49)29-15-20-46-21-16-29/h14-16,20-21,26-28,30,32-35H,12-13,17-19,22-25,45H2,1-11H3,(H,50,51)/t28-,30+,32-,33+,34-,35+,39-,40-,41-,42+,43+,44+/m1/s1

AuxInfo 1/1/N:34,35,33,36,37,38,32,31,30,29,39,12,13,8,1,2,11,15,14,3,4,16,18,40,17,5,42,41,6,19,9,22,21,20,23,7,10,43,28,27,26,25,44,24,49,45,46,47,48,50,52,51,53/E:(1,2)(4,5,6)(15,16)(20,21)(50,51)/F:34,35,33,36,37,38,32,31,30,29,39,12,13,8,1,2,11,15,14,3,4,16,18,40,17,5,42,41,6,19,9,22,21,20,23,7,10,43,28,27,26,25,44,24,49,45,46,47,48,52,50,51,53/E:(1,2)(4,5,6)(15,16)(20,21)/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s6;;d8;;s8;;s12;;s14;;;;s9s12;s10;s13;s16;s22;s9s16s17s21;s11s20;s14s19s25;s18s21s23;s15s20;s25;s26;s27;s28;;;;;;;;;s28s33;s34s35s41;s36s37s38;s39s40s43;s3d4;s5d7;d5;s7s22s47;s44;d10;s17s18;s10;s23s40;s1;s2;s3;s4;s5;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s42;s49;s49;s52;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.5017,-3.2879,0;;0,-1.75,0;-3.9447,-2.7091,0;-3.4743,-1.8267,0;-1.5254,-6.0848,0;-3.4158,-3.5578,0;-2.0044,-.9105,0;-2.5334,-.0619,0;-.9465,-2.6078,0;-.4175,-3.4564,0;-3.4743,-1.8267,0;-5.0027,-1.0118,0;-5.0612,.7192,0;-2.4749,-1.7929,0;-1.8874,-4.3726,0;-3.5328,-.0956,0;-2.4749,-1.7929,0;-3.5913,1.6354,0;-4.0033,-.9781,0;-2.4163,-3.524,0;-1.9459,-2.6416,0;-4.0618,.753,0;-.8879,-4.3388,0;-3.2396,-5.0682,0;-1.4169,-3.4902,0;-2.3128,.8121,0;.7758,-4.8815,0;-1.2737,-7.0616,0;-.2836,-7.2019,0;.8468,-6.3521,0;-5.8233,4.4671,0;-7.0841,3.8264,0;-5.1827,3.2063,0;-7.3942,2.8757,0;-5.4927,2.2556,0;-1.1334,-6.0715,0;-.1433,-6.2118,0;-6.1334,3.5164,0;-6.4435,2.5657,0;0,2.0104,0;.8107,-2.3353,0;-.4999,-3.2907,0;-.8111,-2.3356,0;-6.7535,1.6149,0;-.5747,-6.3949,0;-5.5317,-.1632,0;-2.2693,-6.7531,0;-4.542,1.9455,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.7962,-3.6919,0;-4.4445,-2.726,0;-3.3124,-4.047,0;-3.8796,-3.7445,0;-1.6325,-.5763,0;-1.6107,-1.2188,0;-2.6368,.4273,0;-2.0696,.1249,0;-1.0499,-2.1186,0;-.4827,-2.421,0;-.0455,-3.1223,0;-.0238,-3.7647,0;-3.3709,-2.3159,0;-3.9381,-2.0135,0;-4.8993,-1.501,0;-5.4665,-1.1986,0;-5.5366,.8743,0;-4.9911,1.2143,0;-2.7393,-1.3686,0;-2.3512,-4.5594,0;-4.0325,-.1125,0;-2.545,-2.288,0;-3.5212,2.1305,0;-3.6809,-4.833,0;-2.7984,-5.3034,0;-3.4749,-5.5094,0;-1.8412,-3.7547,0;-.9926,-3.2257,0;-1.1524,-3.9145,0;-2.3297,1.3118,0;-2.2959,.3124,0;-1.8131,.829,0;.9308,-4.4061,0;1.2512,-5.0365,0;.6208,-5.3568,0;-1.7688,-6.9915,0;-.7786,-7.1318,0;-1.3438,-7.5567,0;.2115,-7.2721,0;-.7786,-7.1318,0;-.3537,-7.697,0;.7767,-6.8471,0;.9169,-5.857,0;1.3419,-6.4222,0;-5.3479,4.312,0;-6.2987,4.6221,0;-5.6683,4.9424,0;-6.929,4.3018,0;-7.2391,3.3511,0;-7.5594,3.9815,0;-5.3377,2.7309,0;-5.0276,3.6816,0;-4.7073,3.0513,0;-7.2391,3.3511,0;-7.5492,2.4004,0;-7.8695,3.0308,0;-5.6478,1.7802,0;-5.3377,2.7309,0;-1.6285,-6.0014,0;-.0732,-5.7168,0;-7.2427,1.5115,0;-6.4194,1.243,0;-2.7447,-6.598,0;

Duplicates DB12471_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12471_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12471_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12471_p0.sdf

Formula	C₄₄H₆₇N₅O₄
MW	730.04
InChIKey	BODYFEUFKHPRCK-VQOIMOGQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	53
Number_Rings	7
Number_Bonds	126
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	7.22
logP	9.3187
PSA	125.38
MR	211.65
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.99998
PM7_Total_Energy_ev	-8420.98321
PM7_Electronic_Energy_ev	-115859.88525
PM7_Dipole_Debye	7.37049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.354
PM7_LUMO_Energy_ev	-0.667
PM7_COSMO_Area_square_ang	651.67
PM7_COSMO_Volue_cubic_ang	943.67
PM7_Electron_Affinity_ev	0.667
PM7_Ionization_Energy_ev	9.354
PM7_Energy_Gap_ev	8.687
PM7_Global_Hardness_ev	4.3435
PM7_Global_Softness_ev	0.23022907793254288
PM7_Chemical_Potential_ev	-5.0105
PM7_Electronigativity_ev	5.0105
PM7_Back_Donation_Energy_ev	-1.085875
PM7_Electrophilicity_ev	2.8899631921261655
OPENEYE_Name	(1~{R},5~{S},6~{R},7~{R},10~{R},11~{R},14~{R},15~{S},20~{R},21~{R})-21-[(2~{R})-2-amino-2,3,3-trimethyl-butoxy]-7-[(1~{R})-1,2-dimethylpropyl]-5,7,10,15-tetramethyl-20-[5-(4-pyridyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.0^{1,14}.0^{2,11}.0^{5,10}]henicos-2-ene-6-carboxylic acid
SMILES	c1cnccc1c2ncnn2C3CC45C6=CCC7(C(C(CCC7(C6CCC4C(C3OCC(C)(C(C)(C)C)N)(COC5)C)C)(C)C(C)C(C)C)C(=O)O)C
Canonical_SMILES	C[C@@](C(C)(C)C)(CO[C@H]1[C@@H](C[C@]23[C@H]([C@@]1(C)COC2)CC[C@H]1C3=CC[C@@]2([C@]1(C)CC[C@]([C@H]2C(=O)O)(C)[C@@H](C(C)C)C)C)n1ncnc1c1ccncc1)N
InChI	1/C44H67N5O4/c1-27(2)28(3)39(7)18-19-41(9)30-12-13-33-40(8)23-52-25-44(33,31(30)14-17-42(41,10)34(39)37(50)51)22-32(35(40)53-24-43(11,45)38(4,5)6)49-36(47-26-48-49)29-15-20-46-21-16-29/h14-16,20-21,26-28,30,32-35H,12-13,17-19,22-25,45H2,1-11H3,(H,50,51)/f/h50H
InChI_3D	1S/C44H67N5O4/c1-27(2)28(3)39(7)18-19-41(9)30-12-13-33-40(8)23-52-25-44(33,31(30)14-17-42(41,10)34(39)37(50)51)22-32(35(40)53-24-43(11,45)38(4,5)6)49-36(47-26-48-49)29-15-20-46-21-16-29/h14-16,20-21,26-28,30,32-35H,12-13,17-19,22-25,45H2,1-11H3,(H,50,51)/t28-,30+,32-,33+,34-,35+,39-,40-,41-,42+,43+,44+/m1/s1
AuxInfo	1/1/N:34,35,33,36,37,38,32,31,30,29,39,12,13,8,1,2,11,15,14,3,4,16,18,40,17,5,42,41,6,19,9,22,21,20,23,7,10,43,28,27,26,25,44,24,49,45,46,47,48,50,52,51,53/E:(1,2)(4,5,6)(15,16)(20,21)(50,51)/F:34,35,33,36,37,38,32,31,30,29,39,12,13,8,1,2,11,15,14,3,4,16,18,40,17,5,42,41,6,19,9,22,21,20,23,7,10,43,28,27,26,25,44,24,49,45,46,47,48,52,50,51,53/E:(1,2)(4,5,6)(15,16)(20,21)/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s6;;d8;;s8;;s12;;s14;;;;s9s12;s10;s13;s16;s22;s9s16s17s21;s11s20;s14s19s25;s18s21s23;s15s20;s25;s26;s27;s28;;;;;;;;;s28s33;s34s35s41;s36s37s38;s39s40s43;s3d4;s5d7;d5;s7s22s47;s44;d10;s17s18;s10;s23s40;s1;s2;s3;s4;s5;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s42;s49;s49;s52;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.5017,-3.2879,0;;0,-1.75,0;-3.9447,-2.7091,0;-3.4743,-1.8267,0;-1.5254,-6.0848,0;-3.4158,-3.5578,0;-2.0044,-.9105,0;-2.5334,-.0619,0;-.9465,-2.6078,0;-.4175,-3.4564,0;-3.4743,-1.8267,0;-5.0027,-1.0118,0;-5.0612,.7192,0;-2.4749,-1.7929,0;-1.8874,-4.3726,0;-3.5328,-.0956,0;-2.4749,-1.7929,0;-3.5913,1.6354,0;-4.0033,-.9781,0;-2.4163,-3.524,0;-1.9459,-2.6416,0;-4.0618,.753,0;-.8879,-4.3388,0;-3.2396,-5.0682,0;-1.4169,-3.4902,0;-2.3128,.8121,0;.7758,-4.8815,0;-1.2737,-7.0616,0;-.2836,-7.2019,0;.8468,-6.3521,0;-5.8233,4.4671,0;-7.0841,3.8264,0;-5.1827,3.2063,0;-7.3942,2.8757,0;-5.4927,2.2556,0;-1.1334,-6.0715,0;-.1433,-6.2118,0;-6.1334,3.5164,0;-6.4435,2.5657,0;0,2.0104,0;.8107,-2.3353,0;-.4999,-3.2907,0;-.8111,-2.3356,0;-6.7535,1.6149,0;-.5747,-6.3949,0;-5.5317,-.1632,0;-2.2693,-6.7531,0;-4.542,1.9455,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.7962,-3.6919,0;-4.4445,-2.726,0;-3.3124,-4.047,0;-3.8796,-3.7445,0;-1.6325,-.5763,0;-1.6107,-1.2188,0;-2.6368,.4273,0;-2.0696,.1249,0;-1.0499,-2.1186,0;-.4827,-2.421,0;-.0455,-3.1223,0;-.0238,-3.7647,0;-3.3709,-2.3159,0;-3.9381,-2.0135,0;-4.8993,-1.501,0;-5.4665,-1.1986,0;-5.5366,.8743,0;-4.9911,1.2143,0;-2.7393,-1.3686,0;-2.3512,-4.5594,0;-4.0325,-.1125,0;-2.545,-2.288,0;-3.5212,2.1305,0;-3.6809,-4.833,0;-2.7984,-5.3034,0;-3.4749,-5.5094,0;-1.8412,-3.7547,0;-.9926,-3.2257,0;-1.1524,-3.9145,0;-2.3297,1.3118,0;-2.2959,.3124,0;-1.8131,.829,0;.9308,-4.4061,0;1.2512,-5.0365,0;.6208,-5.3568,0;-1.7688,-6.9915,0;-.7786,-7.1318,0;-1.3438,-7.5567,0;.2115,-7.2721,0;-.7786,-7.1318,0;-.3537,-7.697,0;.7767,-6.8471,0;.9169,-5.857,0;1.3419,-6.4222,0;-5.3479,4.312,0;-6.2987,4.6221,0;-5.6683,4.9424,0;-6.929,4.3018,0;-7.2391,3.3511,0;-7.5594,3.9815,0;-5.3377,2.7309,0;-5.0276,3.6816,0;-4.7073,3.0513,0;-7.2391,3.3511,0;-7.5492,2.4004,0;-7.8695,3.0308,0;-5.6478,1.7802,0;-5.3377,2.7309,0;-1.6285,-6.0014,0;-.0732,-5.7168,0;-7.2427,1.5115,0;-6.4194,1.243,0;-2.7447,-6.598,0;
Duplicates	DB12471_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12471_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12471_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12471_p0.sdf