CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12013_p0 (9747)

Formula C₂₆H₃₉N₃O₄

MW 457.61

InChIKey ATLYLVPZNWDJBW-XRJCTRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 2.8962

PSA 107.1

MR 131.918

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.7524

PM7_Total_Energy_ev -5460.69208

PM7_Electronic_Energy_ev -52420.68072

PM7_Dipole_Debye 4.34325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.296

PM7_LUMO_Energy_ev -0.509

PM7_COSMO_Area_square_ang 473.77

PM7_COSMO_Volue_cubic_ang 582.45

PM7_Electron_Affinity_ev 0.509

PM7_Ionization_Energy_ev 9.296

PM7_Energy_Gap_ev 8.787

PM7_Global_Hardness_ev 4.3935

PM7_Global_Softness_ev 0.22760896779333106

PM7_Chemical_Potential_ev -4.9025

PM7_Electronigativity_ev 4.9025

PM7_Back_Donation_Energy_ev -1.098375

PM7_Electrophilicity_ev 2.735234579492432

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

SMILES c1cc(cc(c1)C2CC3CCC(C2)N3CCN(C(=O)C(CO)O)CC4CCCCC4)C(=O)N

Canonical_SMILES OC[C@@H](C(=O)N(CC1CCCCC1)CCN1[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)/f/h27H2

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)/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:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.1752,7.2279,0;1.976,8.256,0;1.4115,7.4305,0;1.5485,9.1601,0;.4094,7.5099,0;.5465,9.2394,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;;-.0282,8.4147,0;-1.6002,2.4331,0;-2.1336,1.3957,0;-1.4514,7.3965,0;-2.0701,4.8241,0;-2.1674,5.8193,0;-3.3698,9.2185,0;-3.2725,8.2232,0;-1.9728,3.8288,0;2.8927,2.1719,0;-2.2647,6.8146,0;4.2364,1.0789,0;-3.9885,6.6461,0;-3.4671,10.2137,0;-4.2678,8.1259,0;2.5248,-1.7184,0;3.4668,-.5518,0;1.0388,-1.483,0;1.4479,1.0872,0;2.3834,8.5457,0;2.3327,7.9057,0;1.8668,7.2238,0;1.2865,6.9463,0;1.5013,9.6578,0;2.0307,9.2925,0;.4581,7.0122,0;-.0719,7.3746,0;.0924,9.4488,0;.6729,9.7232,0;-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;-.3839,8.7661,0;-1.2032,2.7371,0;-2.1118,.8962,0;-1.1605,6.9898,0;-1.7423,7.8031,0;-1.5725,4.8727,0;-2.5677,4.7754,0;-2.665,5.7707,0;-1.6697,5.868,0;-3.8674,9.1698,0;-2.8722,9.2671,0;-2.7749,8.2718,0;2.3991,2.2512,0;3.2083,2.5598,0;-3.9224,10.4204,0;-4.4745,7.6706,0;

Duplicates DB12013_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12013_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12013_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12013_p0.sdf

Formula	C₂₆H₃₉N₃O₄
MW	457.61
InChIKey	ATLYLVPZNWDJBW-XRJCTRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	2.8962
PSA	107.1
MR	131.918
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.7524
PM7_Total_Energy_ev	-5460.69208
PM7_Electronic_Energy_ev	-52420.68072
PM7_Dipole_Debye	4.34325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.296
PM7_LUMO_Energy_ev	-0.509
PM7_COSMO_Area_square_ang	473.77
PM7_COSMO_Volue_cubic_ang	582.45
PM7_Electron_Affinity_ev	0.509
PM7_Ionization_Energy_ev	9.296
PM7_Energy_Gap_ev	8.787
PM7_Global_Hardness_ev	4.3935
PM7_Global_Softness_ev	0.22760896779333106
PM7_Chemical_Potential_ev	-4.9025
PM7_Electronigativity_ev	4.9025
PM7_Back_Donation_Energy_ev	-1.098375
PM7_Electrophilicity_ev	2.735234579492432
OPENEYE_Name	3-[(1~{R},5~{S})-8-[2-[cyclohexylmethyl-[(2~{S})-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILES	c1cc(cc(c1)C2CC3CCC(C2)N3CCN(C(=O)C(CO)O)CC4CCCCC4)C(=O)N
Canonical_SMILES	OC[C@@H](C(=O)N(CC1CCCCC1)CCN1[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)/f/h27H2
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)/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:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.1752,7.2279,0;1.976,8.256,0;1.4115,7.4305,0;1.5485,9.1601,0;.4094,7.5099,0;.5465,9.2394,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;;-.0282,8.4147,0;-1.6002,2.4331,0;-2.1336,1.3957,0;-1.4514,7.3965,0;-2.0701,4.8241,0;-2.1674,5.8193,0;-3.3698,9.2185,0;-3.2725,8.2232,0;-1.9728,3.8288,0;2.8927,2.1719,0;-2.2647,6.8146,0;4.2364,1.0789,0;-3.9885,6.6461,0;-3.4671,10.2137,0;-4.2678,8.1259,0;2.5248,-1.7184,0;3.4668,-.5518,0;1.0388,-1.483,0;1.4479,1.0872,0;2.3834,8.5457,0;2.3327,7.9057,0;1.8668,7.2238,0;1.2865,6.9463,0;1.5013,9.6578,0;2.0307,9.2925,0;.4581,7.0122,0;-.0719,7.3746,0;.0924,9.4488,0;.6729,9.7232,0;-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;-.3839,8.7661,0;-1.2032,2.7371,0;-2.1118,.8962,0;-1.1605,6.9898,0;-1.7423,7.8031,0;-1.5725,4.8727,0;-2.5677,4.7754,0;-2.665,5.7707,0;-1.6697,5.868,0;-3.8674,9.1698,0;-2.8722,9.2671,0;-2.7749,8.2718,0;2.3991,2.2512,0;3.2083,2.5598,0;-3.9224,10.4204,0;-4.4745,7.6706,0;
Duplicates	DB12013_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12013_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12013_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12013_p0.sdf