CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111032_s0_p7 (11961)

Formula C₃₀H₃₄NO₃

MW 456.6

InChIKey PUKJLWFRYHROLA-PLLOUPPLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

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 6.15

logP 6.7764

PSA 32.13

MR 142.97

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.84777

PM7_Total_Energy_ev -5208.07723

PM7_Electronic_Energy_ev -48938.4453

PM7_Dipole_Debye 31.49116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.933

PM7_LUMO_Energy_ev -3.975

PM7_COSMO_Area_square_ang 484.63

PM7_COSMO_Volue_cubic_ang 581.31

PM7_Electron_Affinity_ev 3.975

PM7_Ionization_Energy_ev 9.933

PM7_Energy_Gap_ev 5.958

PM7_Global_Hardness_ev 2.979

PM7_Global_Softness_ev 0.3356831151393085

PM7_Chemical_Potential_ev -6.954

PM7_Electronigativity_ev 6.954

PM7_Back_Donation_Energy_ev -0.74475

PM7_Electrophilicity_ev 8.116501510574018

OPENEYE_Name 1-[2-[4-[(2~{R})-4-ethyl-7-methoxy-3-phenyl-2~{H}-chromen-2-yl]phenoxy]ethyl]pyrrolidin-1-ium

SMILES c1ccc(cc1)C2=C(c3ccc(cc3OC2c4ccc(cc4)OCC[NH+]5CCCC5)OC)CC

Canonical_SMILES CCC1=C(c2ccccc2)[C@H](Oc2c1ccc(c2)OC)c1ccc(cc1)OCC[NH+]1CCCC1

InChI 1/C30H33NO3/c1-3-26-27-16-15-25(32-2)21-28(27)34-30(29(26)22-9-5-4-6-10-22)23-11-13-24(14-12-23)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,30H,3,7-8,17-20H2,1-2H3/p+1/fC30H34NO3/h31H/q+1

InChI_3D 1S/C30H33NO3/c1-3-26-27-16-15-25(32-2)21-28(27)34-30(29(26)22-9-5-4-6-10-22)23-11-13-24(14-12-23)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,30H,3,7-8,17-20H2,1-2H3/p+1/t30-/m1/s1

AuxInfo 1/1/N:26,27,28,1,2,3,21,22,4,5,7,8,10,11,9,6,23,24,29,30,12,13,15,17,18,20,14,16,19,25,31,33,34,32/E:(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d7;s8;;d4s5;s6;s7d8;s12d14;s10d11;s9d12;s13;s14d19;;s21;s21;s22;s15s19;;;s20s26;;s29;s23s24s29;s16s25;s18s27;s17s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;/rC:3.5608,8.4195,0;3.1869,9.3469,0;2.9491,7.6283,0;2.1912,9.4847,0;1.9534,7.7661,0;-1.914,10.9308,0;-.4175,6.4493,0;-2.0688,6.9818,0;-2.9044,11.0734,0;-.7261,5.4926,0;-2.3773,6.0251,0;-3.1533,9.3463,0;1.5694,8.6949,0;-1.5363,10.0049,0;-1.0904,7.189,0;-2.1555,9.2109,0;-1.7075,5.2757,0;-3.524,10.2812,0;-.1641,8.9348,0;-.5444,9.8664,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.7835,8.1407,0;.6834,11.4452,0;-4.8851,11.3524,0;.0695,10.6558,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;-1.7831,8.2783,0;-4.5138,10.4239,0;-2.0145,4.3239,0;4.0561,8.3509,0;3.4944,9.7412,0;3.1381,7.1654,0;2.0042,9.9484,0;1.6476,7.3705,0;-1.6062,11.3248,0;.0712,6.555,0;-2.4036,7.3532,0;-3.0908,11.5374,0;-.3896,5.1227,0;-2.8665,5.9216,0;-3.4615,8.9525,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.3416,7.9067,0;1.0781,11.1382,0;.2887,11.7521,0;.9904,11.8399,0;-4.4209,11.5381,0;-5.3494,11.1667,0;-5.0708,11.8166,0;.4642,10.3489,0;-.3252,10.9628,0;-1.0438,2.5052,0;-.3021,3.1759,0;-1.7146,3.2469,0;-.9729,3.9176,0;.835,1.9145,0;

Duplicates CHEMBL111032_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111032_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111032_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111032_s0_p7.sdf

Formula	C₃₀H₃₄NO₃
MW	456.6
InChIKey	PUKJLWFRYHROLA-PLLOUPPLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
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	6.15
logP	6.7764
PSA	32.13
MR	142.97
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.84777
PM7_Total_Energy_ev	-5208.07723
PM7_Electronic_Energy_ev	-48938.4453
PM7_Dipole_Debye	31.49116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.933
PM7_LUMO_Energy_ev	-3.975
PM7_COSMO_Area_square_ang	484.63
PM7_COSMO_Volue_cubic_ang	581.31
PM7_Electron_Affinity_ev	3.975
PM7_Ionization_Energy_ev	9.933
PM7_Energy_Gap_ev	5.958
PM7_Global_Hardness_ev	2.979
PM7_Global_Softness_ev	0.3356831151393085
PM7_Chemical_Potential_ev	-6.954
PM7_Electronigativity_ev	6.954
PM7_Back_Donation_Energy_ev	-0.74475
PM7_Electrophilicity_ev	8.116501510574018
OPENEYE_Name	1-[2-[4-[(2~{R})-4-ethyl-7-methoxy-3-phenyl-2~{H}-chromen-2-yl]phenoxy]ethyl]pyrrolidin-1-ium
SMILES	c1ccc(cc1)C2=C(c3ccc(cc3OC2c4ccc(cc4)OCC[NH+]5CCCC5)OC)CC
Canonical_SMILES	CCC1=C(c2ccccc2)[C@H](Oc2c1ccc(c2)OC)c1ccc(cc1)OCC[NH+]1CCCC1
InChI	1/C30H33NO3/c1-3-26-27-16-15-25(32-2)21-28(27)34-30(29(26)22-9-5-4-6-10-22)23-11-13-24(14-12-23)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,30H,3,7-8,17-20H2,1-2H3/p+1/fC30H34NO3/h31H/q+1
InChI_3D	1S/C30H33NO3/c1-3-26-27-16-15-25(32-2)21-28(27)34-30(29(26)22-9-5-4-6-10-22)23-11-13-24(14-12-23)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,30H,3,7-8,17-20H2,1-2H3/p+1/t30-/m1/s1
AuxInfo	1/1/N:26,27,28,1,2,3,21,22,4,5,7,8,10,11,9,6,23,24,29,30,12,13,15,17,18,20,14,16,19,25,31,33,34,32/E:(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d7;s8;;d4s5;s6;s7d8;s12d14;s10d11;s9d12;s13;s14d19;;s21;s21;s22;s15s19;;;s20s26;;s29;s23s24s29;s16s25;s18s27;s17s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;/rC:3.5608,8.4195,0;3.1869,9.3469,0;2.9491,7.6283,0;2.1912,9.4847,0;1.9534,7.7661,0;-1.914,10.9308,0;-.4175,6.4493,0;-2.0688,6.9818,0;-2.9044,11.0734,0;-.7261,5.4926,0;-2.3773,6.0251,0;-3.1533,9.3463,0;1.5694,8.6949,0;-1.5363,10.0049,0;-1.0904,7.189,0;-2.1555,9.2109,0;-1.7075,5.2757,0;-3.524,10.2812,0;-.1641,8.9348,0;-.5444,9.8664,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.7835,8.1407,0;.6834,11.4452,0;-4.8851,11.3524,0;.0695,10.6558,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;-1.7831,8.2783,0;-4.5138,10.4239,0;-2.0145,4.3239,0;4.0561,8.3509,0;3.4944,9.7412,0;3.1381,7.1654,0;2.0042,9.9484,0;1.6476,7.3705,0;-1.6062,11.3248,0;.0712,6.555,0;-2.4036,7.3532,0;-3.0908,11.5374,0;-.3896,5.1227,0;-2.8665,5.9216,0;-3.4615,8.9525,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.3416,7.9067,0;1.0781,11.1382,0;.2887,11.7521,0;.9904,11.8399,0;-4.4209,11.5381,0;-5.3494,11.1667,0;-5.0708,11.8166,0;.4642,10.3489,0;-.3252,10.9628,0;-1.0438,2.5052,0;-.3021,3.1759,0;-1.7146,3.2469,0;-.9729,3.9176,0;.835,1.9145,0;
Duplicates	CHEMBL111032_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111032_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111032_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111032_s0_p7.sdf