CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107149_p7 (7604)

Formula C₂₅H₃₈NO₃

MW 400.58

InChIKey QJHXPOBPQLCQSG-XNQOJUFINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 14

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.56

logP 4.3104

PSA 32.13

MR 122.788

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.78032

PM7_Total_Energy_ev -4649.2158

PM7_Electronic_Energy_ev -40897.34604

PM7_Dipole_Debye 21.72869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.668

PM7_LUMO_Energy_ev -3.571

PM7_COSMO_Area_square_ang 465.86

PM7_COSMO_Volue_cubic_ang 549.93

PM7_Electron_Affinity_ev 3.571

PM7_Ionization_Energy_ev 9.668

PM7_Energy_Gap_ev 6.097

PM7_Global_Hardness_ev 3.0485

PM7_Global_Softness_ev 0.3280301787764474

PM7_Chemical_Potential_ev -6.6195

PM7_Electronigativity_ev 6.6195

PM7_Back_Donation_Energy_ev -0.762125

PM7_Electrophilicity_ev 7.186777144497293

OPENEYE_Name (~{R})-7-(3,4-dimethoxyphenyl)heptyl-ethyl-[(2-methoxyphenyl)methyl]ammonium

SMILES c1ccc(c(c1)C[NH+](CC)CCCCCCCc2ccc(c(c2)OC)OC)OC

Canonical_SMILES CC[N@@H+](Cc1ccccc1OC)CCCCCCCc1ccc(c(c1)OC)OC

InChI 1/C25H37NO3/c1-5-26(20-22-14-10-11-15-23(22)27-2)18-12-8-6-7-9-13-21-16-17-24(28-3)25(19-21)29-4/h10-11,14-17,19H,5-9,12-13,18,20H2,1-4H3/p+1/fC25H38NO3/h26H/q+1

InChI_3D 1S/C25H37NO3/c1-5-26(20-22-14-10-11-15-23(22)27-2)18-12-8-6-7-9-13-21-16-17-24(28-3)25(19-21)29-4/h10-11,14-17,19H,5-9,12-13,18,20H2,1-4H3/p+1

AuxInfo 1/1/N:13,14,15,16,24,21,20,22,19,1,2,23,17,3,5,4,6,25,7,18,8,9,10,11,12,26,27,28,29/F:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;d5s9;s6;s7d11;;;;;s8;s9;s17;s19;s20;s21;s22;s13;s23;s18s24s25;s10s14;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.3771,9.442,0;-.8675,1.5027,0;-2.8783,10.3073,0;-.8731,10.3073,0;-1.377,9.4376,0;.8675,1.5027,0;0,2.0104,0;-2.3744,11.1771,0;-1.3693,11.1815,0;3.5974,.7626,0;-.866,3.5104,0;-3.8756,12.0409,0;-1.3667,12.9136,0;-.8796,8.5701,0;1.735,2.0001,0;-.3822,7.7026,0;.1153,6.8351,0;.6127,5.9676,0;1.1102,5.1001,0;1.6076,4.2326,0;3.0999,1.6301,0;2.1051,3.3651,0;2.6025,2.4976,0;0,3.0104,0;-2.8756,12.0424,0;-.868,12.0468,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6277,9.0093,0;-1.3012,1.7514,0;-3.3783,10.3073,0;-.3731,10.3051,0;4.0311,1.0113,0;3.1636,.5139,0;3.8461,.3288,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-3.8749,11.5409,0;-3.8764,12.5409,0;-4.3756,12.0402,0;-1.8,12.6642,0;-.9333,13.1629,0;-1.616,13.3469,0;-1.3134,8.3213,0;-.4459,8.8188,0;1.9837,1.5664,0;1.4863,2.4339,0;-.8159,7.4538,0;.0516,7.9513,0;-.3185,6.5863,0;.549,7.0838,0;.179,5.7189,0;1.0465,6.2163,0;.6764,4.8514,0;1.5439,5.3488,0;1.1739,3.9839,0;2.0414,4.4813,0;3.5337,1.8788,0;2.6662,1.3814,0;1.6713,3.1164,0;2.5388,3.6138,0;3.0362,2.7463,0;

Duplicates CHEMBL107149_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107149_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107149_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107149_p7.sdf

Formula	C₂₅H₃₈NO₃
MW	400.58
InChIKey	QJHXPOBPQLCQSG-XNQOJUFINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	14
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.56
logP	4.3104
PSA	32.13
MR	122.788
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.78032
PM7_Total_Energy_ev	-4649.2158
PM7_Electronic_Energy_ev	-40897.34604
PM7_Dipole_Debye	21.72869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.668
PM7_LUMO_Energy_ev	-3.571
PM7_COSMO_Area_square_ang	465.86
PM7_COSMO_Volue_cubic_ang	549.93
PM7_Electron_Affinity_ev	3.571
PM7_Ionization_Energy_ev	9.668
PM7_Energy_Gap_ev	6.097
PM7_Global_Hardness_ev	3.0485
PM7_Global_Softness_ev	0.3280301787764474
PM7_Chemical_Potential_ev	-6.6195
PM7_Electronigativity_ev	6.6195
PM7_Back_Donation_Energy_ev	-0.762125
PM7_Electrophilicity_ev	7.186777144497293
OPENEYE_Name	(~{R})-7-(3,4-dimethoxyphenyl)heptyl-ethyl-[(2-methoxyphenyl)methyl]ammonium
SMILES	c1ccc(c(c1)C[NH+](CC)CCCCCCCc2ccc(c(c2)OC)OC)OC
Canonical_SMILES	CC[N@@H+](Cc1ccccc1OC)CCCCCCCc1ccc(c(c1)OC)OC
InChI	1/C25H37NO3/c1-5-26(20-22-14-10-11-15-23(22)27-2)18-12-8-6-7-9-13-21-16-17-24(28-3)25(19-21)29-4/h10-11,14-17,19H,5-9,12-13,18,20H2,1-4H3/p+1/fC25H38NO3/h26H/q+1
InChI_3D	1S/C25H37NO3/c1-5-26(20-22-14-10-11-15-23(22)27-2)18-12-8-6-7-9-13-21-16-17-24(28-3)25(19-21)29-4/h10-11,14-17,19H,5-9,12-13,18,20H2,1-4H3/p+1
AuxInfo	1/1/N:13,14,15,16,24,21,20,22,19,1,2,23,17,3,5,4,6,25,7,18,8,9,10,11,12,26,27,28,29/F:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;d5s9;s6;s7d11;;;;;s8;s9;s17;s19;s20;s21;s22;s13;s23;s18s24s25;s10s14;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.3771,9.442,0;-.8675,1.5027,0;-2.8783,10.3073,0;-.8731,10.3073,0;-1.377,9.4376,0;.8675,1.5027,0;0,2.0104,0;-2.3744,11.1771,0;-1.3693,11.1815,0;3.5974,.7626,0;-.866,3.5104,0;-3.8756,12.0409,0;-1.3667,12.9136,0;-.8796,8.5701,0;1.735,2.0001,0;-.3822,7.7026,0;.1153,6.8351,0;.6127,5.9676,0;1.1102,5.1001,0;1.6076,4.2326,0;3.0999,1.6301,0;2.1051,3.3651,0;2.6025,2.4976,0;0,3.0104,0;-2.8756,12.0424,0;-.868,12.0468,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6277,9.0093,0;-1.3012,1.7514,0;-3.3783,10.3073,0;-.3731,10.3051,0;4.0311,1.0113,0;3.1636,.5139,0;3.8461,.3288,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-3.8749,11.5409,0;-3.8764,12.5409,0;-4.3756,12.0402,0;-1.8,12.6642,0;-.9333,13.1629,0;-1.616,13.3469,0;-1.3134,8.3213,0;-.4459,8.8188,0;1.9837,1.5664,0;1.4863,2.4339,0;-.8159,7.4538,0;.0516,7.9513,0;-.3185,6.5863,0;.549,7.0838,0;.179,5.7189,0;1.0465,6.2163,0;.6764,4.8514,0;1.5439,5.3488,0;1.1739,3.9839,0;2.0414,4.4813,0;3.5337,1.8788,0;2.6662,1.3814,0;1.6713,3.1164,0;2.5388,3.6138,0;3.0362,2.7463,0;
Duplicates	CHEMBL107149_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107149_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107149_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107149_p7.sdf