CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107012_p7 (7442)

Formula C₂₄H₃₅N₄O₄

MW 443.57

InChIKey OTFOLBPJZMDYME-FFDFXXPJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 1.5555

PSA 110.67

MR 130.129

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.17289

PM7_Total_Energy_ev -5340.05845

PM7_Electronic_Energy_ev -50915.23886

PM7_Dipole_Debye 18.44768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.727

PM7_LUMO_Energy_ev -3.462

PM7_COSMO_Area_square_ang 432.65

PM7_COSMO_Volue_cubic_ang 567.16

PM7_Electron_Affinity_ev 3.462

PM7_Ionization_Energy_ev 10.727

PM7_Energy_Gap_ev 7.265

PM7_Global_Hardness_ev 3.6325

PM7_Global_Softness_ev 0.27529249827942187

PM7_Chemical_Potential_ev -7.0945

PM7_Electronigativity_ev 7.0945

PM7_Back_Donation_Energy_ev -0.908125

PM7_Electrophilicity_ev 6.928001410874054

OPENEYE_Name [(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]-[2-[4-[[1-(methylcarbamoyl)-4-piperidyl]amino]phenyl]ethyl]ammonium

SMILES c1cc(ccc1CC[NH2+]CC(COc2ccc(cc2)O)O)NC3CCN(CC3)C(=O)NC

Canonical_SMILES CNC(=O)N1CCC(CC1)Nc1ccc(cc1)CC[NH2+]C[C@@H](COc1ccc(cc1)O)O

InChI 1/C24H34N4O4/c1-25-24(31)28-14-11-20(12-15-28)27-19-4-2-18(3-5-19)10-13-26-16-22(30)17-32-23-8-6-21(29)7-9-23/h2-9,20,22,26-27,29-30H,10-17H2,1H3,(H,25,31)/p+1/fC24H35N4O4/h25-26H/q+1

InChI_3D 1S/C24H34N4O4/c1-25-24(31)28-14-11-20(12-15-28)27-19-4-2-18(3-5-19)10-13-26-16-22(30)17-32-23-8-6-21(29)7-9-23/h2-9,20,22,26-27,29-30H,10-17H2,1H3,(H,25,31)/p+1/t22-/m0/s1

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,8,20,14,15,21,16,17,22,23,9,10,18,11,24,12,13,27,28,26,25,30,31,29,32/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;;s14;s15;s14s15;;s9;s20;;;s22s23;s13s16s17;s10s18;s13s19;s21s22;d13;s11;s24;s12s23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;s28;s30;s31;s28;/rC:-.5531,-3.4047,0;1.0767,-3.9997,0;-.2083,-2.4604,0;1.4214,-3.0554,0;-4.9342,-10.3245,0;-4.6346,-12.0335,0;-3.9441,-10.151,0;-3.6445,-11.8599,0;.0912,-4.1695,0;.7807,-2.281,0;-5.2744,-11.2649,0;-3.2943,-10.9177,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.866,4.5104,0;-.2517,-5.1089,0;-.5946,-6.0482,0;-1.2805,-7.927,0;-1.9663,-9.8057,0;-1.6234,-8.8663,0;0,2.0104,0;1.1236,-1.3417,0;-.866,3.5104,0;-.9376,-6.9876,0;.866,3.5104,0;-6.2594,-11.4376,0;-.6841,-9.2093,0;-2.3093,-10.745,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-5.2558,-9.9417,0;-4.8068,-12.5029,0;-3.7741,-9.6808,0;-3.3246,-12.2442,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.366,4.5104,0;-1.366,4.5104,0;-.866,5.0104,0;.218,-5.2803,0;-.7214,-4.9374,0;-.125,-6.2197,0;-1.0643,-5.8768,0;-1.7502,-7.7555,0;-.8108,-8.0984,0;-1.4967,-9.9771,0;-2.436,-9.6342,0;-2.0931,-8.6949,0;1.6161,-1.2553,0;-1.299,3.2604,0;-.4679,-7.1591,0;-6.4309,-11.9073,0;-.3007,-8.8882,0;-1.4072,-6.8161,0;

Duplicates CHEMBL107012_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107012_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107012_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107012_p7.sdf

Formula	C₂₄H₃₅N₄O₄
MW	443.57
InChIKey	OTFOLBPJZMDYME-FFDFXXPJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	1.5555
PSA	110.67
MR	130.129
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.17289
PM7_Total_Energy_ev	-5340.05845
PM7_Electronic_Energy_ev	-50915.23886
PM7_Dipole_Debye	18.44768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.727
PM7_LUMO_Energy_ev	-3.462
PM7_COSMO_Area_square_ang	432.65
PM7_COSMO_Volue_cubic_ang	567.16
PM7_Electron_Affinity_ev	3.462
PM7_Ionization_Energy_ev	10.727
PM7_Energy_Gap_ev	7.265
PM7_Global_Hardness_ev	3.6325
PM7_Global_Softness_ev	0.27529249827942187
PM7_Chemical_Potential_ev	-7.0945
PM7_Electronigativity_ev	7.0945
PM7_Back_Donation_Energy_ev	-0.908125
PM7_Electrophilicity_ev	6.928001410874054
OPENEYE_Name	[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]-[2-[4-[[1-(methylcarbamoyl)-4-piperidyl]amino]phenyl]ethyl]ammonium
SMILES	c1cc(ccc1CC[NH2+]CC(COc2ccc(cc2)O)O)NC3CCN(CC3)C(=O)NC
Canonical_SMILES	CNC(=O)N1CCC(CC1)Nc1ccc(cc1)CC[NH2+]C[C@@H](COc1ccc(cc1)O)O
InChI	1/C24H34N4O4/c1-25-24(31)28-14-11-20(12-15-28)27-19-4-2-18(3-5-19)10-13-26-16-22(30)17-32-23-8-6-21(29)7-9-23/h2-9,20,22,26-27,29-30H,10-17H2,1H3,(H,25,31)/p+1/fC24H35N4O4/h25-26H/q+1
InChI_3D	1S/C24H34N4O4/c1-25-24(31)28-14-11-20(12-15-28)27-19-4-2-18(3-5-19)10-13-26-16-22(30)17-32-23-8-6-21(29)7-9-23/h2-9,20,22,26-27,29-30H,10-17H2,1H3,(H,25,31)/p+1/t22-/m0/s1
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,8,20,14,15,21,16,17,22,23,9,10,18,11,24,12,13,27,28,26,25,30,31,29,32/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;;s14;s15;s14s15;;s9;s20;;;s22s23;s13s16s17;s10s18;s13s19;s21s22;d13;s11;s24;s12s23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;s28;s30;s31;s28;/rC:-.5531,-3.4047,0;1.0767,-3.9997,0;-.2083,-2.4604,0;1.4214,-3.0554,0;-4.9342,-10.3245,0;-4.6346,-12.0335,0;-3.9441,-10.151,0;-3.6445,-11.8599,0;.0912,-4.1695,0;.7807,-2.281,0;-5.2744,-11.2649,0;-3.2943,-10.9177,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.866,4.5104,0;-.2517,-5.1089,0;-.5946,-6.0482,0;-1.2805,-7.927,0;-1.9663,-9.8057,0;-1.6234,-8.8663,0;0,2.0104,0;1.1236,-1.3417,0;-.866,3.5104,0;-.9376,-6.9876,0;.866,3.5104,0;-6.2594,-11.4376,0;-.6841,-9.2093,0;-2.3093,-10.745,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-5.2558,-9.9417,0;-4.8068,-12.5029,0;-3.7741,-9.6808,0;-3.3246,-12.2442,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.366,4.5104,0;-1.366,4.5104,0;-.866,5.0104,0;.218,-5.2803,0;-.7214,-4.9374,0;-.125,-6.2197,0;-1.0643,-5.8768,0;-1.7502,-7.7555,0;-.8108,-8.0984,0;-1.4967,-9.9771,0;-2.436,-9.6342,0;-2.0931,-8.6949,0;1.6161,-1.2553,0;-1.299,3.2604,0;-.4679,-7.1591,0;-6.4309,-11.9073,0;-.3007,-8.8882,0;-1.4072,-6.8161,0;
Duplicates	CHEMBL107012_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107012_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107012_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107012_p7.sdf