CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12013_p7 (9748)

Formula C₂₆H₄₀N₃O₄

MW 458.62

InChIKey ATLYLVPZNWDJBW-KBRUXHOONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 3.1104

PSA 108.3

MR 132.88

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.9799

PM7_Total_Energy_ev -5468.08678

PM7_Electronic_Energy_ev -53280.41933

PM7_Dipole_Debye 2.97001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.176

PM7_LUMO_Energy_ev -3.354

PM7_COSMO_Area_square_ang 471.52

PM7_COSMO_Volue_cubic_ang 578.62

PM7_Electron_Affinity_ev 3.354

PM7_Ionization_Energy_ev 12.176

PM7_Energy_Gap_ev 8.822

PM7_Global_Hardness_ev 4.411

PM7_Global_Softness_ev 0.22670596236681026

PM7_Chemical_Potential_ev -7.765

PM7_Electronigativity_ev 7.765

PM7_Back_Donation_Energy_ev -1.10275

PM7_Electrophilicity_ev 6.834643504874178

OPENEYE_Name 3-[(1~{R},5~{S})-8-[2-[cyclohexylmethyl-[(2~{S})-2,3-dihydroxypropanoyl]amino]ethyl]-8-azoniabicyclo[3.2.1]octan-3-yl]benzamide

SMILES c1cc(cc(c1)C2CC3CCC(C2)[NH+]3CCN(C(=O)C(CO)O)CC4CCCCC4)C(=O)N

Canonical_SMILES OC[C@@H](C(=O)N(CC1CCCCC1)CC[N@@H+]1[C@@H]2CC[C@H]1C[C@H](C2)c1cccc(c1)C(=O)N)O

InChI 1/C26H39N3O4/c27-25(32)20-8-4-7-19(13-20)21-14-22-9-10-23(15-21)29(22)12-11-28(26(33)24(31)17-30)16-18-5-2-1-3-6-18/h4,7-8,13,18,21-24,30-31H,1-3,5-6,9-12,14-17H2,(H2,27,32)/p+1/fC26H40N3O4/h29H,27H2/q+1

InChI_3D 1S/C26H39N3O4/c27-25(32)20-8-4-7-19(13-20)21-14-22-9-10-23(15-21)29(22)12-11-28(26(33)24(31)17-30)16-18-5-2-1-3-6-18/h4,7-8,13,18,21-24,30-31H,1-3,5-6,9-12,14-17H2,(H2,27,32)/p+1/t21-,22+,23-,24-/m0/s1

AuxInfo 1/1/N:9,10,11,1,12,13,3,2,14,15,24,23,4,16,17,22,25,19,6,5,18,20,21,26,7,8,28,29,27,32,33,30,31/E:(2,3)(5,6)(9,10)(14,15)(22,23)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;s9;s9;s10;s11;;s14;;;s6s16s17;s12s13;s14s16;s15s17;s19;;s23;;s8s25;s20s21s23;s7;s8s22s24;d7;d8;s25;s26;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s28;s32;s33;s27;/rC:2.3453,-1.2517,0;2.973,-.4732,0;1.3526,-1.0937,0;1.6253,.6197,0;2.618,.4617,0;.9876,-.1572,0;3.249,1.2375,0;-5.4767,4.6791,0;-3.523,9.555,0;-3.14,8.6312,0;-4.5137,9.691,0;-3.7541,7.8353,0;-5.1277,8.8952,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;;-4.751,7.9633,0;-1.6002,2.4331,0;-2.1336,1.3957,0;-4.6759,6.2149,0;-2.8595,4.2911,0;-3.7462,4.7535,0;-7.2501,5.6038,0;-6.3634,5.1414,0;-1.9728,3.8288,0;2.8927,2.1719,0;-4.6329,5.2158,0;4.2364,1.0789,0;-5.4337,3.68,0;-8.1368,6.0661,0;-6.8257,4.2547,0;2.5248,-1.7184,0;3.4668,-.5518,0;1.0388,-1.483,0;1.4479,1.0872,0;-3.543,10.0546,0;-3.0346,9.6624,0;-2.7181,8.8996,0;-2.8028,8.262,0;-4.9564,9.9235,0;-4.3612,10.1672,0;-3.3107,7.6042,0;-3.9038,7.3583,0;-5.5512,8.6293,0;-5.4638,9.2654,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-.2476,-.4344,0;-5.2397,7.8573,0;-1.2032,2.7371,0;-2.1118,.8962,0;-4.1763,6.2364,0;-5.1754,6.1934,0;-2.6283,4.7345,0;-3.0907,3.8478,0;-3.9774,4.3101,0;-3.515,5.1968,0;-7.4812,5.1604,0;-7.0189,6.0471,0;-6.1322,5.5848,0;2.3991,2.2512,0;3.2083,2.5598,0;-8.5586,5.7977,0;-6.5573,3.8329,0;-1.5826,4.1415,0;

Duplicates DB12013_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12013_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12013_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12013_p7.sdf

Formula	C₂₆H₄₀N₃O₄
MW	458.62
InChIKey	ATLYLVPZNWDJBW-KBRUXHOONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	3.1104
PSA	108.3
MR	132.88
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.9799
PM7_Total_Energy_ev	-5468.08678
PM7_Electronic_Energy_ev	-53280.41933
PM7_Dipole_Debye	2.97001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.176
PM7_LUMO_Energy_ev	-3.354
PM7_COSMO_Area_square_ang	471.52
PM7_COSMO_Volue_cubic_ang	578.62
PM7_Electron_Affinity_ev	3.354
PM7_Ionization_Energy_ev	12.176
PM7_Energy_Gap_ev	8.822
PM7_Global_Hardness_ev	4.411
PM7_Global_Softness_ev	0.22670596236681026
PM7_Chemical_Potential_ev	-7.765
PM7_Electronigativity_ev	7.765
PM7_Back_Donation_Energy_ev	-1.10275
PM7_Electrophilicity_ev	6.834643504874178
OPENEYE_Name	3-[(1~{R},5~{S})-8-[2-[cyclohexylmethyl-[(2~{S})-2,3-dihydroxypropanoyl]amino]ethyl]-8-azoniabicyclo[3.2.1]octan-3-yl]benzamide
SMILES	c1cc(cc(c1)C2CC3CCC(C2)[NH+]3CCN(C(=O)C(CO)O)CC4CCCCC4)C(=O)N
Canonical_SMILES	OC[C@@H](C(=O)N(CC1CCCCC1)CC[N@@H+]1[C@@H]2CC[C@H]1C[C@H](C2)c1cccc(c1)C(=O)N)O
InChI	1/C26H39N3O4/c27-25(32)20-8-4-7-19(13-20)21-14-22-9-10-23(15-21)29(22)12-11-28(26(33)24(31)17-30)16-18-5-2-1-3-6-18/h4,7-8,13,18,21-24,30-31H,1-3,5-6,9-12,14-17H2,(H2,27,32)/p+1/fC26H40N3O4/h29H,27H2/q+1
InChI_3D	1S/C26H39N3O4/c27-25(32)20-8-4-7-19(13-20)21-14-22-9-10-23(15-21)29(22)12-11-28(26(33)24(31)17-30)16-18-5-2-1-3-6-18/h4,7-8,13,18,21-24,30-31H,1-3,5-6,9-12,14-17H2,(H2,27,32)/p+1/t21-,22+,23-,24-/m0/s1
AuxInfo	1/1/N:9,10,11,1,12,13,3,2,14,15,24,23,4,16,17,22,25,19,6,5,18,20,21,26,7,8,28,29,27,32,33,30,31/E:(2,3)(5,6)(9,10)(14,15)(22,23)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;s9;s9;s10;s11;;s14;;;s6s16s17;s12s13;s14s16;s15s17;s19;;s23;;s8s25;s20s21s23;s7;s8s22s24;d7;d8;s25;s26;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s28;s32;s33;s27;/rC:2.3453,-1.2517,0;2.973,-.4732,0;1.3526,-1.0937,0;1.6253,.6197,0;2.618,.4617,0;.9876,-.1572,0;3.249,1.2375,0;-5.4767,4.6791,0;-3.523,9.555,0;-3.14,8.6312,0;-4.5137,9.691,0;-3.7541,7.8353,0;-5.1277,8.8952,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;;-4.751,7.9633,0;-1.6002,2.4331,0;-2.1336,1.3957,0;-4.6759,6.2149,0;-2.8595,4.2911,0;-3.7462,4.7535,0;-7.2501,5.6038,0;-6.3634,5.1414,0;-1.9728,3.8288,0;2.8927,2.1719,0;-4.6329,5.2158,0;4.2364,1.0789,0;-5.4337,3.68,0;-8.1368,6.0661,0;-6.8257,4.2547,0;2.5248,-1.7184,0;3.4668,-.5518,0;1.0388,-1.483,0;1.4479,1.0872,0;-3.543,10.0546,0;-3.0346,9.6624,0;-2.7181,8.8996,0;-2.8028,8.262,0;-4.9564,9.9235,0;-4.3612,10.1672,0;-3.3107,7.6042,0;-3.9038,7.3583,0;-5.5512,8.6293,0;-5.4638,9.2654,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-.2476,-.4344,0;-5.2397,7.8573,0;-1.2032,2.7371,0;-2.1118,.8962,0;-4.1763,6.2364,0;-5.1754,6.1934,0;-2.6283,4.7345,0;-3.0907,3.8478,0;-3.9774,4.3101,0;-3.515,5.1968,0;-7.4812,5.1604,0;-7.0189,6.0471,0;-6.1322,5.5848,0;2.3991,2.2512,0;3.2083,2.5598,0;-8.5586,5.7977,0;-6.5573,3.8329,0;-1.5826,4.1415,0;
Duplicates	DB12013_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12013_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12013_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12013_p7.sdf