CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107776_s0_p7 (8320)

Formula C₂₇H₃₀NO₂

MW 400.54

InChIKey AMSFCOQDMBAQPY-JPJXKOCLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.41

logP 5.7733

PSA 22.9

MR 125.754

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.2352

PM7_Total_Energy_ev -4490.65501

PM7_Electronic_Energy_ev -39631.00143

PM7_Dipole_Debye 30.57861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.309

PM7_LUMO_Energy_ev -4.02

PM7_COSMO_Area_square_ang 436.47

PM7_COSMO_Volue_cubic_ang 516.92

PM7_Electron_Affinity_ev 4.02

PM7_Ionization_Energy_ev 10.309

PM7_Energy_Gap_ev 6.289

PM7_Global_Hardness_ev 3.1445

PM7_Global_Softness_ev 0.3180155827635554

PM7_Chemical_Potential_ev -7.1645

PM7_Electronigativity_ev 7.1645

PM7_Back_Donation_Energy_ev -0.786125

PM7_Electrophilicity_ev 8.161879511846081

OPENEYE_Name 1-[2-[4-[(2~{S},3~{R})-3-phenylchroman-2-yl]phenoxy]ethyl]pyrrolidin-1-ium

SMILES c1ccc(cc1)C2Cc3ccccc3OC2c4ccc(cc4)OCC[NH+]5CCCC5

Canonical_SMILES c1ccc(cc1)[C@H]1Cc2ccccc2O[C@@H]1c1ccc(cc1)OCC[NH+]1CCCC1

InChI 1/C27H29NO2/c1-2-8-21(9-3-1)25-20-23-10-4-5-11-26(23)30-27(25)22-12-14-24(15-13-22)29-19-18-28-16-6-7-17-28/h1-5,8-15,25,27H,6-7,16-20H2/p+1/fC27H30NO2/h28H/q+1

InChI_3D 1S/C27H29NO2/c1-2-8-21(9-3-1)25-20-23-10-4-5-11-26(23)30-27(25)22-12-14-24(15-13-22)29-19-18-28-16-6-7-17-28/h1-5,8-15,25,27H,6-7,16-20H2/p+1/t25-,27-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,20,21,6,7,8,11,9,10,12,13,22,23,26,27,19,14,15,16,18,24,17,25,28,30,29/E:(2,3)(6,7)(8,9)(12,13)(14,15)(16,17)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;d6s7;s9d10;d8;d11s16;s12d13;s16;;s20;s20;s21;s14s19;s15s24;;s26;s22s23s26;s17s25;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s27;s27;s28;/rC:-2.2368,12.6312,0;-1.2459,12.4966,0;-2.8535,11.8439,0;2.6513,9.2816,0;2.6913,8.2767,0;-.8678,11.5652,0;-2.4753,10.9125,0;1.7642,9.7445,0;-.4175,6.4493,0;-2.0688,6.9818,0;1.8442,7.7345,0;-.7261,5.4926,0;-2.3773,6.0251,0;-1.4805,10.7684,0;-1.0904,7.189,0;.9166,9.2138,0;.9553,8.2076,0;-1.7075,5.2757,0;.0308,9.6809,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.8222,9.147,0;-.7835,8.1407,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;.1082,7.6683,0;-2.0145,4.3239,0;-2.4249,13.0944,0;-.9393,12.8915,0;-3.3486,11.9133,0;3.0737,9.5492,0;3.1346,8.0454,0;-.3723,11.4979,0;-2.7836,10.5189,0;1.7446,10.2441,0;.0712,6.555,0;-2.4036,7.3532,0;1.8642,7.2349,0;-.3896,5.1227,0;-2.8665,5.9216,0;-.3044,10.0519,0;.3376,10.0757,0;.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;-1.311,9.0418,0;-1.2788,8.2089,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.7146,3.2469,0;-.9729,3.9176,0;.835,1.9145,0;

Duplicates CHEMBL107776_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107776_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107776_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107776_s0_p7.sdf

Formula	C₂₇H₃₀NO₂
MW	400.54
InChIKey	AMSFCOQDMBAQPY-JPJXKOCLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.41
logP	5.7733
PSA	22.9
MR	125.754
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.2352
PM7_Total_Energy_ev	-4490.65501
PM7_Electronic_Energy_ev	-39631.00143
PM7_Dipole_Debye	30.57861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.309
PM7_LUMO_Energy_ev	-4.02
PM7_COSMO_Area_square_ang	436.47
PM7_COSMO_Volue_cubic_ang	516.92
PM7_Electron_Affinity_ev	4.02
PM7_Ionization_Energy_ev	10.309
PM7_Energy_Gap_ev	6.289
PM7_Global_Hardness_ev	3.1445
PM7_Global_Softness_ev	0.3180155827635554
PM7_Chemical_Potential_ev	-7.1645
PM7_Electronigativity_ev	7.1645
PM7_Back_Donation_Energy_ev	-0.786125
PM7_Electrophilicity_ev	8.161879511846081
OPENEYE_Name	1-[2-[4-[(2~{S},3~{R})-3-phenylchroman-2-yl]phenoxy]ethyl]pyrrolidin-1-ium
SMILES	c1ccc(cc1)C2Cc3ccccc3OC2c4ccc(cc4)OCC[NH+]5CCCC5
Canonical_SMILES	c1ccc(cc1)[C@H]1Cc2ccccc2O[C@@H]1c1ccc(cc1)OCC[NH+]1CCCC1
InChI	1/C27H29NO2/c1-2-8-21(9-3-1)25-20-23-10-4-5-11-26(23)30-27(25)22-12-14-24(15-13-22)29-19-18-28-16-6-7-17-28/h1-5,8-15,25,27H,6-7,16-20H2/p+1/fC27H30NO2/h28H/q+1
InChI_3D	1S/C27H29NO2/c1-2-8-21(9-3-1)25-20-23-10-4-5-11-26(23)30-27(25)22-12-14-24(15-13-22)29-19-18-28-16-6-7-17-28/h1-5,8-15,25,27H,6-7,16-20H2/p+1/t25-,27-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,20,21,6,7,8,11,9,10,12,13,22,23,26,27,19,14,15,16,18,24,17,25,28,30,29/E:(2,3)(6,7)(8,9)(12,13)(14,15)(16,17)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;d6s7;s9d10;d8;d11s16;s12d13;s16;;s20;s20;s21;s14s19;s15s24;;s26;s22s23s26;s17s25;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s27;s27;s28;/rC:-2.2368,12.6312,0;-1.2459,12.4966,0;-2.8535,11.8439,0;2.6513,9.2816,0;2.6913,8.2767,0;-.8678,11.5652,0;-2.4753,10.9125,0;1.7642,9.7445,0;-.4175,6.4493,0;-2.0688,6.9818,0;1.8442,7.7345,0;-.7261,5.4926,0;-2.3773,6.0251,0;-1.4805,10.7684,0;-1.0904,7.189,0;.9166,9.2138,0;.9553,8.2076,0;-1.7075,5.2757,0;.0308,9.6809,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.8222,9.147,0;-.7835,8.1407,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;.1082,7.6683,0;-2.0145,4.3239,0;-2.4249,13.0944,0;-.9393,12.8915,0;-3.3486,11.9133,0;3.0737,9.5492,0;3.1346,8.0454,0;-.3723,11.4979,0;-2.7836,10.5189,0;1.7446,10.2441,0;.0712,6.555,0;-2.4036,7.3532,0;1.8642,7.2349,0;-.3896,5.1227,0;-2.8665,5.9216,0;-.3044,10.0519,0;.3376,10.0757,0;.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;-1.311,9.0418,0;-1.2788,8.2089,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.7146,3.2469,0;-.9729,3.9176,0;.835,1.9145,0;
Duplicates	CHEMBL107776_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107776_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107776_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107776_s0_p7.sdf