CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100606_p7 (637)

Formula C₂₈H₃₄N₃O₄

MW 476.59

InChIKey GTPPOFBCTHCHPX-LZUBDYFBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 4.8373

PSA 64.47

MR 146.49

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.61088

PM7_Total_Energy_ev -5630.11922

PM7_Electronic_Energy_ev -51804.3399

PM7_Dipole_Debye 18.15389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.094

PM7_LUMO_Energy_ev -3.356

PM7_COSMO_Area_square_ang 503.08

PM7_COSMO_Volue_cubic_ang 598.79

PM7_Electron_Affinity_ev 3.356

PM7_Ionization_Energy_ev 10.094

PM7_Energy_Gap_ev 6.738

PM7_Global_Hardness_ev 3.369

PM7_Global_Softness_ev 0.2968239833778569

PM7_Chemical_Potential_ev -6.725

PM7_Electronigativity_ev 6.725

PM7_Back_Donation_Energy_ev -0.84225

PM7_Electrophilicity_ev 6.712025081626596

OPENEYE_Name ~{N}-(2-methoxyphenyl)-4-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]benzamide

SMILES c1ccc(c(c1)N2CC[NH+](CC2)CCCOc3ccc(cc3)C(=O)Nc4ccccc4OC)OC

Canonical_SMILES COc1ccccc1NC(=O)c1ccc(cc1)OCCC[NH+]1CCN(CC1)c1ccccc1OC

InChI 1/C28H33N3O4/c1-33-26-10-5-3-8-24(26)29-28(32)22-12-14-23(15-13-22)35-21-7-16-30-17-19-31(20-18-30)25-9-4-6-11-27(25)34-2/h3-6,8-15H,7,16-21H2,1-2H3,(H,29,32)/p+1/fC28H34N3O4/h29-30H/q+1

InChI_3D 1S/C28H33N3O4/c1-33-26-10-5-3-8-24(26)29-28(32)22-12-14-23(15-13-22)35-21-7-16-30-17-19-31(20-18-30)25-9-4-6-11-27(25)34-2/h3-6,8-15H,7,16-21H2,1-2H3,(H,29,32)/p+1

AuxInfo 1/1/N:25,24,2,1,4,3,26,8,7,10,9,5,6,11,12,27,22,23,20,21,28,13,16,15,14,18,17,19,31,30,29,32,34,33,35/E:(12,13)(14,15)(17,18)(19,20)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3;s4;d5;s6;s5d6;d7;d8;s11d12;d9s14;d10s15;s13;;;s20;s21;;;;s26;s26;s14s20s21;s22s23s27;s15s19;d19;s17s24;s18s25;s16s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s31;s30;/rC:1.7395,-2.9977,0;-1.4422,12.329,0;.8763,-3.5027,0;-.4588,12.5103,0;-.5222,7.2133,0;-2.1537,7.8036,0;1.7394,-1.9976,0;-1.7824,11.3886,0;.0043,-3.0027,0;.1911,11.7435,0;-.8642,6.2681,0;-2.4957,6.8583,0;-1.1687,7.9763,0;.8674,-1.4976,0;-1.1325,10.6218,0;-1.8526,6.0858,0;-.0046,-1.9976,0;-.1425,10.7953,0;-.8285,8.9166,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;1.488,10.2108,0;-.9043,3.6158,0;-.2601,2.851,0;-1.5486,4.3806,0;.8674,-.4976,0;.8674,1.5126,0;-1.4727,9.6814,0;.156,9.0921,0;-.8721,-1.5002,0;.504,10.0324,0;-2.1928,5.1454,0;2.1732,-3.2464,0;-1.7655,12.7105,0;.8785,-4.0027,0;-.2907,12.9812,0;-.0301,7.3018,0;-2.4753,8.1864,0;2.172,-1.747,0;-2.2745,11.3001,0;-.4272,-3.2553,0;.6828,11.8341,0;-.5409,5.8866,0;-2.9882,6.772,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;1.3988,10.7028,0;1.5772,9.7189,0;1.98,10.3001,0;-1.2867,3.2937,0;-.5219,3.9379,0;.1223,3.1731,0;-.6425,2.5289,0;-1.931,4.0585,0;-1.1662,4.7027,0;-1.965,9.5936,0;1.1895,1.895,0;

Duplicates CHEMBL100606_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100606_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100606_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100606_p7.sdf

Formula	C₂₈H₃₄N₃O₄
MW	476.59
InChIKey	GTPPOFBCTHCHPX-LZUBDYFBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	4.8373
PSA	64.47
MR	146.49
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.61088
PM7_Total_Energy_ev	-5630.11922
PM7_Electronic_Energy_ev	-51804.3399
PM7_Dipole_Debye	18.15389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.094
PM7_LUMO_Energy_ev	-3.356
PM7_COSMO_Area_square_ang	503.08
PM7_COSMO_Volue_cubic_ang	598.79
PM7_Electron_Affinity_ev	3.356
PM7_Ionization_Energy_ev	10.094
PM7_Energy_Gap_ev	6.738
PM7_Global_Hardness_ev	3.369
PM7_Global_Softness_ev	0.2968239833778569
PM7_Chemical_Potential_ev	-6.725
PM7_Electronigativity_ev	6.725
PM7_Back_Donation_Energy_ev	-0.84225
PM7_Electrophilicity_ev	6.712025081626596
OPENEYE_Name	~{N}-(2-methoxyphenyl)-4-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]benzamide
SMILES	c1ccc(c(c1)N2CC[NH+](CC2)CCCOc3ccc(cc3)C(=O)Nc4ccccc4OC)OC
Canonical_SMILES	COc1ccccc1NC(=O)c1ccc(cc1)OCCC[NH+]1CCN(CC1)c1ccccc1OC
InChI	1/C28H33N3O4/c1-33-26-10-5-3-8-24(26)29-28(32)22-12-14-23(15-13-22)35-21-7-16-30-17-19-31(20-18-30)25-9-4-6-11-27(25)34-2/h3-6,8-15H,7,16-21H2,1-2H3,(H,29,32)/p+1/fC28H34N3O4/h29-30H/q+1
InChI_3D	1S/C28H33N3O4/c1-33-26-10-5-3-8-24(26)29-28(32)22-12-14-23(15-13-22)35-21-7-16-30-17-19-31(20-18-30)25-9-4-6-11-27(25)34-2/h3-6,8-15H,7,16-21H2,1-2H3,(H,29,32)/p+1
AuxInfo	1/1/N:25,24,2,1,4,3,26,8,7,10,9,5,6,11,12,27,22,23,20,21,28,13,16,15,14,18,17,19,31,30,29,32,34,33,35/E:(12,13)(14,15)(17,18)(19,20)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3;s4;d5;s6;s5d6;d7;d8;s11d12;d9s14;d10s15;s13;;;s20;s21;;;;s26;s26;s14s20s21;s22s23s27;s15s19;d19;s17s24;s18s25;s16s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s31;s30;/rC:1.7395,-2.9977,0;-1.4422,12.329,0;.8763,-3.5027,0;-.4588,12.5103,0;-.5222,7.2133,0;-2.1537,7.8036,0;1.7394,-1.9976,0;-1.7824,11.3886,0;.0043,-3.0027,0;.1911,11.7435,0;-.8642,6.2681,0;-2.4957,6.8583,0;-1.1687,7.9763,0;.8674,-1.4976,0;-1.1325,10.6218,0;-1.8526,6.0858,0;-.0046,-1.9976,0;-.1425,10.7953,0;-.8285,8.9166,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;1.488,10.2108,0;-.9043,3.6158,0;-.2601,2.851,0;-1.5486,4.3806,0;.8674,-.4976,0;.8674,1.5126,0;-1.4727,9.6814,0;.156,9.0921,0;-.8721,-1.5002,0;.504,10.0324,0;-2.1928,5.1454,0;2.1732,-3.2464,0;-1.7655,12.7105,0;.8785,-4.0027,0;-.2907,12.9812,0;-.0301,7.3018,0;-2.4753,8.1864,0;2.172,-1.747,0;-2.2745,11.3001,0;-.4272,-3.2553,0;.6828,11.8341,0;-.5409,5.8866,0;-2.9882,6.772,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;1.3988,10.7028,0;1.5772,9.7189,0;1.98,10.3001,0;-1.2867,3.2937,0;-.5219,3.9379,0;.1223,3.1731,0;-.6425,2.5289,0;-1.931,4.0585,0;-1.1662,4.7027,0;-1.965,9.5936,0;1.1895,1.895,0;
Duplicates	CHEMBL100606_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100606_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100606_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100606_p7.sdf