CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12416_p7 (10180)

Formula C₂₆H₄₂ClN₄O₅

MW 526.09

InChIKey NXWASIVXQMMPLM-KRYVXIDTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 80

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 9

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.78

logP 3.2735

PSA 105.74

MR 144.43

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.41502

PM7_Total_Energy_ev -6243.40326

PM7_Electronic_Energy_ev -62768.98882

PM7_Dipole_Debye 24.93196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.178

PM7_LUMO_Energy_ev -3.304

PM7_COSMO_Area_square_ang 526.76

PM7_COSMO_Volue_cubic_ang 656.78

PM7_Electron_Affinity_ev 3.304

PM7_Ionization_Energy_ev 11.178

PM7_Energy_Gap_ev 7.874

PM7_Global_Hardness_ev 3.937

PM7_Global_Softness_ev 0.254000508001016

PM7_Chemical_Potential_ev -7.241

PM7_Electronigativity_ev 7.241

PM7_Back_Donation_Energy_ev -0.98425

PM7_Electrophilicity_ev 6.6588876047752095

OPENEYE_Name [(1~{S})-1-[[[(3~{R})-3-[(~{R})-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]methyl]-2-[(3~{R})-tetrahydropyran-3-yl]ethyl]-methyl-ammonium

SMILES c1cc(cc(c1)Cl)C(C2CCCN(C2)C(=O)NCC(CC3CCCOC3)[NH2+]C)OCCNC(=O)OC

Canonical_SMILES C[NH2+][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)/p+1/fC26H42ClN4O5/h28-30H/q+1

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)/p+1/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:78cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-.5664,9.9693,0;;-1.2062,9.2008,0;-.8675,1.5027,0;.8675,1.5027,0;.4237,9.7957,0;.1241,8.0868,0;.8675,.4975,0;-.866,8.2604,0;-2.866,5.5104,0;.8093,-4.0813,0;-.866,6.5104,0;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;-1.866,5.5104,0;.866,3.5104,0;2.688,-4.7672,0;.774,8.8536,0;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;-1.0001,10.2181,0;-.3963,10.4395,0;.321,-.3833,0;-.321,-.3833,0;-1.6393,8.9508,0;-1.5284,9.5832,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.4222,10.2957,0;.9157,9.885,0;.5563,7.8355,0;-.0474,7.6171,0;1.0376,.0273,0;-1.3585,8.1741,0;-2.866,6.0104,0;-2.866,5.0104,0;-3.366,5.5104,0;.4883,-3.698,0;1.1303,-4.4647,0;.426,-4.4024,0;-1.366,6.5104,0;-.366,6.5104,0;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;-.366,5.5104,0;-1.299,3.2604,0;3.7517,-3.3116,0;-1.866,5.0104,0;-1.866,6.0104,0;

Duplicates DB12416_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12416_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12416_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12416_p7.sdf

Formula	C₂₆H₄₂ClN₄O₅
MW	526.09
InChIKey	NXWASIVXQMMPLM-KRYVXIDTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	80
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	9
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.78
logP	3.2735
PSA	105.74
MR	144.43
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.41502
PM7_Total_Energy_ev	-6243.40326
PM7_Electronic_Energy_ev	-62768.98882
PM7_Dipole_Debye	24.93196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.178
PM7_LUMO_Energy_ev	-3.304
PM7_COSMO_Area_square_ang	526.76
PM7_COSMO_Volue_cubic_ang	656.78
PM7_Electron_Affinity_ev	3.304
PM7_Ionization_Energy_ev	11.178
PM7_Energy_Gap_ev	7.874
PM7_Global_Hardness_ev	3.937
PM7_Global_Softness_ev	0.254000508001016
PM7_Chemical_Potential_ev	-7.241
PM7_Electronigativity_ev	7.241
PM7_Back_Donation_Energy_ev	-0.98425
PM7_Electrophilicity_ev	6.6588876047752095
OPENEYE_Name	[(1~{S})-1-[[[(3~{R})-3-[(~{R})-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]methyl]-2-[(3~{R})-tetrahydropyran-3-yl]ethyl]-methyl-ammonium
SMILES	c1cc(cc(c1)Cl)C(C2CCCN(C2)C(=O)NCC(CC3CCCOC3)[NH2+]C)OCCNC(=O)OC
Canonical_SMILES	C[NH2+][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)/p+1/fC26H42ClN4O5/h28-30H/q+1
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)/p+1/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:78cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-.5664,9.9693,0;;-1.2062,9.2008,0;-.8675,1.5027,0;.8675,1.5027,0;.4237,9.7957,0;.1241,8.0868,0;.8675,.4975,0;-.866,8.2604,0;-2.866,5.5104,0;.8093,-4.0813,0;-.866,6.5104,0;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;-1.866,5.5104,0;.866,3.5104,0;2.688,-4.7672,0;.774,8.8536,0;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;-1.0001,10.2181,0;-.3963,10.4395,0;.321,-.3833,0;-.321,-.3833,0;-1.6393,8.9508,0;-1.5284,9.5832,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.4222,10.2957,0;.9157,9.885,0;.5563,7.8355,0;-.0474,7.6171,0;1.0376,.0273,0;-1.3585,8.1741,0;-2.866,6.0104,0;-2.866,5.0104,0;-3.366,5.5104,0;.4883,-3.698,0;1.1303,-4.4647,0;.426,-4.4024,0;-1.366,6.5104,0;-.366,6.5104,0;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;-.366,5.5104,0;-1.299,3.2604,0;3.7517,-3.3116,0;-1.866,5.0104,0;-1.866,6.0104,0;
Duplicates	DB12416_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12416_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12416_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12416_p7.sdf