CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12416_p0 (10179)

Formula C₂₆H₄₁ClN₄O₅

MW 525.09

InChIKey NXWASIVXQMMPLM-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 79

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 9

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.78

logP 4.6906

PSA 101.16

MR 143.172

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.19479

PM7_Total_Energy_ev -6235.90362

PM7_Electronic_Energy_ev -63247.2231

PM7_Dipole_Debye 6.53915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.902

PM7_LUMO_Energy_ev -0.275

PM7_COSMO_Area_square_ang 519.61

PM7_COSMO_Volue_cubic_ang 663.23

PM7_Electron_Affinity_ev 0.275

PM7_Ionization_Energy_ev 8.902

PM7_Energy_Gap_ev 8.627

PM7_Global_Hardness_ev 4.3135

PM7_Global_Softness_ev 0.2318303002202388

PM7_Chemical_Potential_ev -4.5885

PM7_Electronigativity_ev 4.5885

PM7_Back_Donation_Energy_ev -1.078375

PM7_Electrophilicity_ev 2.440516083227078

OPENEYE_Name methyl ~{N}-[2-[(~{R})-(3-chlorophenyl)-[(3~{R})-1-[[(2~{S})-2-(methylamino)-3-[(3~{R})-tetrahydropyran-3-yl]propyl]carbamoyl]-3-piperidyl]methoxy]ethyl]carbamate

SMILES c1cc(cc(c1)Cl)C(C2CCCN(C2)C(=O)NCC(CC3CCCOC3)NC)OCCNC(=O)OC

Canonical_SMILES CN[C@@H](C[C@H]1CCCOC1)CNC(=O)N1CCC[C@H](C1)[C@H](c1cccc(c1)Cl)OCCNC(=O)OC

InChI 1/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/f/h29-30H

InChI_3D 1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1

AuxInfo 1/1/N:19,20,1,9,10,12,2,11,3,22,13,15,24,21,4,23,14,16,18,5,17,6,26,25,7,8,36,30,29,28,27,31,32,34,33,35/F:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;s9;s10;s9;;s10;;s11s14;s12s16;;;s18;;;s22;s5s17;s21s23;s7s13s14;s7s23;s8s22;s19s26;d7;d8;s15s16;s8s20;s24s25;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s29;s30;/rC:4.9047,2.0883,0;3.9205,1.9113,0;5.5512,1.3186,0;4.2227,.2027,0;3.5762,.9724,0;5.2135,.3719,0;0,3.0104,0;2.5153,-3.7822,0;-.8675,.4975,0;-3.5929,5.81,0;;-2.8244,5.1702,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4193,6.8001,0;-1.7104,6.5005,0;.8675,.4975,0;-1.884,5.5104,0;1.732,7.0104,0;.8093,-4.0813,0;-.134,5.5104,0;3.1093,-2.1552,0;.866,4.5104,0;2.9366,-1.1702,0;2.5912,.7997,0;.866,5.5104,0;0,2.0104,0;.866,3.5104,0;3.282,-3.1402,0;.866,6.5104,0;-.866,3.5104,0;2.688,-4.7672,0;-2.4772,7.1504,0;1.576,-3.4393,0;2.7639,-.1853,0;5.8566,-.3939,0;5.0748,2.5585,0;3.5989,2.2942,0;6.0433,1.4071,0;4.0505,-.2667,0;-1.0376,.0273,0;-1.36,.5838,0;-3.8417,5.3763,0;-4.0631,5.9801,0;.321,-.3833,0;-.321,-.3833,0;-2.5744,4.7372,0;-3.2068,4.8481,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.9193,6.7987,0;-3.5086,7.2921,0;-1.4591,6.9328,0;-1.2407,6.329,0;1.0376,.0273,0;-1.7976,5.0179,0;1.982,6.5774,0;1.482,7.4434,0;2.1651,7.2604,0;.4883,-3.698,0;1.1303,-4.4647,0;.426,-4.4024,0;-.134,6.0104,0;-.134,5.0104,0;3.6018,-2.0689,0;2.6168,-2.2416,0;.366,4.5104,0;1.366,4.5104,0;2.4441,-1.2566,0;3.4291,-1.0839,0;2.5049,1.2922,0;1.366,5.5104,0;1.299,3.2604,0;3.7517,-3.3116,0;.433,6.7604,0;

Duplicates DB12416_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12416_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12416_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12416_p0.sdf

Formula	C₂₆H₄₁ClN₄O₅
MW	525.09
InChIKey	NXWASIVXQMMPLM-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	79
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	9
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.78
logP	4.6906
PSA	101.16
MR	143.172
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.19479
PM7_Total_Energy_ev	-6235.90362
PM7_Electronic_Energy_ev	-63247.2231
PM7_Dipole_Debye	6.53915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.902
PM7_LUMO_Energy_ev	-0.275
PM7_COSMO_Area_square_ang	519.61
PM7_COSMO_Volue_cubic_ang	663.23
PM7_Electron_Affinity_ev	0.275
PM7_Ionization_Energy_ev	8.902
PM7_Energy_Gap_ev	8.627
PM7_Global_Hardness_ev	4.3135
PM7_Global_Softness_ev	0.2318303002202388
PM7_Chemical_Potential_ev	-4.5885
PM7_Electronigativity_ev	4.5885
PM7_Back_Donation_Energy_ev	-1.078375
PM7_Electrophilicity_ev	2.440516083227078
OPENEYE_Name	methyl ~{N}-[2-[(~{R})-(3-chlorophenyl)-[(3~{R})-1-[[(2~{S})-2-(methylamino)-3-[(3~{R})-tetrahydropyran-3-yl]propyl]carbamoyl]-3-piperidyl]methoxy]ethyl]carbamate
SMILES	c1cc(cc(c1)Cl)C(C2CCCN(C2)C(=O)NCC(CC3CCCOC3)NC)OCCNC(=O)OC
Canonical_SMILES	CN[C@@H](C[C@H]1CCCOC1)CNC(=O)N1CCC[C@H](C1)[C@H](c1cccc(c1)Cl)OCCNC(=O)OC
InChI	1/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/f/h29-30H
InChI_3D	1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1
AuxInfo	1/1/N:19,20,1,9,10,12,2,11,3,22,13,15,24,21,4,23,14,16,18,5,17,6,26,25,7,8,36,30,29,28,27,31,32,34,33,35/F:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;s9;s10;s9;;s10;;s11s14;s12s16;;;s18;;;s22;s5s17;s21s23;s7s13s14;s7s23;s8s22;s19s26;d7;d8;s15s16;s8s20;s24s25;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s29;s30;/rC:4.9047,2.0883,0;3.9205,1.9113,0;5.5512,1.3186,0;4.2227,.2027,0;3.5762,.9724,0;5.2135,.3719,0;0,3.0104,0;2.5153,-3.7822,0;-.8675,.4975,0;-3.5929,5.81,0;;-2.8244,5.1702,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4193,6.8001,0;-1.7104,6.5005,0;.8675,.4975,0;-1.884,5.5104,0;1.732,7.0104,0;.8093,-4.0813,0;-.134,5.5104,0;3.1093,-2.1552,0;.866,4.5104,0;2.9366,-1.1702,0;2.5912,.7997,0;.866,5.5104,0;0,2.0104,0;.866,3.5104,0;3.282,-3.1402,0;.866,6.5104,0;-.866,3.5104,0;2.688,-4.7672,0;-2.4772,7.1504,0;1.576,-3.4393,0;2.7639,-.1853,0;5.8566,-.3939,0;5.0748,2.5585,0;3.5989,2.2942,0;6.0433,1.4071,0;4.0505,-.2667,0;-1.0376,.0273,0;-1.36,.5838,0;-3.8417,5.3763,0;-4.0631,5.9801,0;.321,-.3833,0;-.321,-.3833,0;-2.5744,4.7372,0;-3.2068,4.8481,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.9193,6.7987,0;-3.5086,7.2921,0;-1.4591,6.9328,0;-1.2407,6.329,0;1.0376,.0273,0;-1.7976,5.0179,0;1.982,6.5774,0;1.482,7.4434,0;2.1651,7.2604,0;.4883,-3.698,0;1.1303,-4.4647,0;.426,-4.4024,0;-.134,6.0104,0;-.134,5.0104,0;3.6018,-2.0689,0;2.6168,-2.2416,0;.366,4.5104,0;1.366,4.5104,0;2.4441,-1.2566,0;3.4291,-1.0839,0;2.5049,1.2922,0;1.366,5.5104,0;1.299,3.2604,0;3.7517,-3.3116,0;.433,6.7604,0;
Duplicates	DB12416_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12416_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12416_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12416_p0.sdf