CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107270_p0 (7752)

Formula C₃₀H₄₅ClN₄O₂

MW 529.16

InChIKey GMHPVSLVHCCFRS-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 84

Rotat_Bonds 18

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.11

logP 6.9448

PSA 76.63

MR 159.174

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.08159

PM7_Total_Energy_ev -5895.76975

PM7_Electronic_Energy_ev -56984.49942

PM7_Dipole_Debye 3.44628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.075

PM7_LUMO_Energy_ev -0.531

PM7_COSMO_Area_square_ang 570.59

PM7_COSMO_Volue_cubic_ang 691.46

PM7_Electron_Affinity_ev 0.531

PM7_Ionization_Energy_ev 8.075

PM7_Energy_Gap_ev 7.544

PM7_Global_Hardness_ev 3.772

PM7_Global_Softness_ev 0.2651113467656416

PM7_Chemical_Potential_ev -4.303

PM7_Electronigativity_ev 4.303

PM7_Back_Donation_Energy_ev -0.943

PM7_Electrophilicity_ev 2.4543755302226935

OPENEYE_Name 4-[4-[2-[[(2~{R})-2-(3-chlorophenyl)-2-hydroxy-ethyl]amino]ethyl]anilino]-~{N}-octyl-piperidine-1-carboxamide

SMILES c1cc(cc(c1)Cl)C(CNCCc2ccc(cc2)NC3CCN(CC3)C(=O)NCCCCCCCC)O

Canonical_SMILES CCCCCCCCNC(=O)N1CCC(CC1)Nc1ccc(cc1)CCNC[C@@H](c1cccc(c1)Cl)O

InChI 1/C30H45ClN4O2/c1-2-3-4-5-6-7-18-33-30(37)35-20-16-28(17-21-35)34-27-13-11-24(12-14-27)15-19-32-23-29(36)25-9-8-10-26(31)22-25/h8-14,22,28-29,32,34,36H,2-7,15-21,23H2,1H3,(H,33,37)/f/h33H

InChI_3D 1S/C30H45ClN4O2/c1-2-3-4-5-6-7-18-33-30(37)35-20-16-28(17-21-35)34-27-13-11-24(12-14-27)15-19-32-23-29(36)25-9-8-10-26(31)22-25/h8-14,22,28-29,32,34,36H,2-7,15-21,23H2,1H3,(H,33,37)/t29-/m0/s1

AuxInfo 1/1/N:19,21,22,23,24,25,26,1,2,7,3,4,5,6,20,14,15,28,27,16,17,8,29,9,10,12,11,18,30,13,37,34,33,32,31,36,35/E:(11,12)(13,14)(16,17)(20,21)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;d7s8;;;;s14;s15;s14s15;;s9;s19;s21;s22;s23;s24;s25;s20;s26;;s10s29;s13s16s17;s11s18;s13s28;s27s29;d13;s30;s12;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;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;s33;s34;s36;/rC:2.6192,-9.8802,0;1.9738,-9.1163,0;-.5531,-3.4047,0;1.0767,-3.9997,0;-.2083,-2.4604,0;1.4214,-3.0554,0;2.2759,-10.825,0;.6452,-10.2323,0;.0912,-4.1695,0;.9886,-9.2876,0;.7807,-2.281,0;1.2871,-11.0058,0;0,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-7.7942,.2604,0;-.2517,-5.1089,0;-6.9282,.7604,0;-6.0622,1.2604,0;-5.1962,1.7604,0;-4.3301,2.2604,0;-3.4641,2.7604,0;-2.5981,3.2604,0;-.5946,-6.0482,0;-1.7321,3.7604,0;-.2955,-7.7543,0;.3465,-8.5209,0;0,2.0104,0;1.1236,-1.3417,0;-.866,4.2604,0;-.9376,-6.9876,0;.866,4.2604,0;-.4201,-9.163,0;.9456,-11.9457,0;3.1115,-9.7924,0;2.1446,-8.6464,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-.5305,-2.0781,0;1.9142,-2.9705,0;2.5986,-11.2069,0;.1526,-10.318,0;-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;-8.0442,.6934,0;-7.5442,-.1726,0;-8.2272,.0104,0;.218,-5.2803,0;-.7214,-4.9374,0;-6.6782,.3274,0;-7.1782,1.1934,0;-5.8122,.8274,0;-6.3122,1.6934,0;-4.9462,1.3274,0;-5.4462,2.1934,0;-4.0801,1.8274,0;-4.5801,2.6934,0;-3.2141,2.3274,0;-3.7141,3.1934,0;-2.3481,2.8274,0;-2.8481,3.6934,0;-.125,-6.2197,0;-1.0643,-5.8768,0;-1.4821,3.3274,0;-1.9821,4.1934,0;-.6788,-8.0753,0;.0878,-7.4332,0;.7299,-8.1999,0;1.6161,-1.2553,0;-.866,4.7604,0;-1.43,-7.0739,0;-.8898,-8.9915,0;

Duplicates CHEMBL107270_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107270_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107270_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107270_p0.sdf

Formula	C₃₀H₄₅ClN₄O₂
MW	529.16
InChIKey	GMHPVSLVHCCFRS-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	84
Rotat_Bonds	18
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.11
logP	6.9448
PSA	76.63
MR	159.174
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.08159
PM7_Total_Energy_ev	-5895.76975
PM7_Electronic_Energy_ev	-56984.49942
PM7_Dipole_Debye	3.44628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.075
PM7_LUMO_Energy_ev	-0.531
PM7_COSMO_Area_square_ang	570.59
PM7_COSMO_Volue_cubic_ang	691.46
PM7_Electron_Affinity_ev	0.531
PM7_Ionization_Energy_ev	8.075
PM7_Energy_Gap_ev	7.544
PM7_Global_Hardness_ev	3.772
PM7_Global_Softness_ev	0.2651113467656416
PM7_Chemical_Potential_ev	-4.303
PM7_Electronigativity_ev	4.303
PM7_Back_Donation_Energy_ev	-0.943
PM7_Electrophilicity_ev	2.4543755302226935
OPENEYE_Name	4-[4-[2-[[(2~{R})-2-(3-chlorophenyl)-2-hydroxy-ethyl]amino]ethyl]anilino]-~{N}-octyl-piperidine-1-carboxamide
SMILES	c1cc(cc(c1)Cl)C(CNCCc2ccc(cc2)NC3CCN(CC3)C(=O)NCCCCCCCC)O
Canonical_SMILES	CCCCCCCCNC(=O)N1CCC(CC1)Nc1ccc(cc1)CCNC[C@@H](c1cccc(c1)Cl)O
InChI	1/C30H45ClN4O2/c1-2-3-4-5-6-7-18-33-30(37)35-20-16-28(17-21-35)34-27-13-11-24(12-14-27)15-19-32-23-29(36)25-9-8-10-26(31)22-25/h8-14,22,28-29,32,34,36H,2-7,15-21,23H2,1H3,(H,33,37)/f/h33H
InChI_3D	1S/C30H45ClN4O2/c1-2-3-4-5-6-7-18-33-30(37)35-20-16-28(17-21-35)34-27-13-11-24(12-14-27)15-19-32-23-29(36)25-9-8-10-26(31)22-25/h8-14,22,28-29,32,34,36H,2-7,15-21,23H2,1H3,(H,33,37)/t29-/m0/s1
AuxInfo	1/1/N:19,21,22,23,24,25,26,1,2,7,3,4,5,6,20,14,15,28,27,16,17,8,29,9,10,12,11,18,30,13,37,34,33,32,31,36,35/E:(11,12)(13,14)(16,17)(20,21)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;d7s8;;;;s14;s15;s14s15;;s9;s19;s21;s22;s23;s24;s25;s20;s26;;s10s29;s13s16s17;s11s18;s13s28;s27s29;d13;s30;s12;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;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;s33;s34;s36;/rC:2.6192,-9.8802,0;1.9738,-9.1163,0;-.5531,-3.4047,0;1.0767,-3.9997,0;-.2083,-2.4604,0;1.4214,-3.0554,0;2.2759,-10.825,0;.6452,-10.2323,0;.0912,-4.1695,0;.9886,-9.2876,0;.7807,-2.281,0;1.2871,-11.0058,0;0,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-7.7942,.2604,0;-.2517,-5.1089,0;-6.9282,.7604,0;-6.0622,1.2604,0;-5.1962,1.7604,0;-4.3301,2.2604,0;-3.4641,2.7604,0;-2.5981,3.2604,0;-.5946,-6.0482,0;-1.7321,3.7604,0;-.2955,-7.7543,0;.3465,-8.5209,0;0,2.0104,0;1.1236,-1.3417,0;-.866,4.2604,0;-.9376,-6.9876,0;.866,4.2604,0;-.4201,-9.163,0;.9456,-11.9457,0;3.1115,-9.7924,0;2.1446,-8.6464,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-.5305,-2.0781,0;1.9142,-2.9705,0;2.5986,-11.2069,0;.1526,-10.318,0;-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;-8.0442,.6934,0;-7.5442,-.1726,0;-8.2272,.0104,0;.218,-5.2803,0;-.7214,-4.9374,0;-6.6782,.3274,0;-7.1782,1.1934,0;-5.8122,.8274,0;-6.3122,1.6934,0;-4.9462,1.3274,0;-5.4462,2.1934,0;-4.0801,1.8274,0;-4.5801,2.6934,0;-3.2141,2.3274,0;-3.7141,3.1934,0;-2.3481,2.8274,0;-2.8481,3.6934,0;-.125,-6.2197,0;-1.0643,-5.8768,0;-1.4821,3.3274,0;-1.9821,4.1934,0;-.6788,-8.0753,0;.0878,-7.4332,0;.7299,-8.1999,0;1.6161,-1.2553,0;-.866,4.7604,0;-1.43,-7.0739,0;-.8898,-8.9915,0;
Duplicates	CHEMBL107270_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107270_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107270_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107270_p0.sdf