CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110057_p7 (10845)

Formula C₃₀H₃₂NO₃

MW 454.59

InChIKey IHGLINDYFMDHJG-DZNNHGESNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.58

logP 6.0618

PSA 39.97

MR 141.865

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.11805

PM7_Total_Energy_ev -5181.01945

PM7_Electronic_Energy_ev -48439.12012

PM7_Dipole_Debye 32.5596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.183

PM7_LUMO_Energy_ev -4.072

PM7_COSMO_Area_square_ang 475.43

PM7_COSMO_Volue_cubic_ang 572.65

PM7_Electron_Affinity_ev 4.072

PM7_Ionization_Energy_ev 10.183

PM7_Energy_Gap_ev 6.111

PM7_Global_Hardness_ev 3.0555

PM7_Global_Softness_ev 0.3272786777941417

PM7_Chemical_Potential_ev -7.1275

PM7_Electronigativity_ev 7.1275

PM7_Back_Donation_Energy_ev -0.763875

PM7_Electrophilicity_ev 8.313083987890689

OPENEYE_Name [2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]methanone

SMILES c1ccc2c(c1)C(=C(CC2)c3ccc(cc3)OC)C(=O)c4ccc(cc4)OCC[NH+]5CCCC5

Canonical_SMILES COc1ccc(cc1)C1=C(C(=O)c2ccc(cc2)OCC[NH+]2CCCC2)c2c(CC1)cccc2

InChI 1/C30H31NO3/c1-33-25-13-8-23(9-14-25)28-17-12-22-6-2-3-7-27(22)29(28)30(32)24-10-15-26(16-11-24)34-21-20-31-18-4-5-19-31/h2-3,6-11,13-16H,4-5,12,17-21H2,1H3/p+1/fC30H32NO3/h31H/q+1

InChI_3D 1S/C30H31NO3/c1-33-25-13-8-23(9-14-25)28-17-12-22-6-2-3-7-27(22)29(28)30(32)24-10-15-26(16-11-24)34-21-20-31-18-4-5-19-31/h2-3,6-11,13-16H,4-5,12,17-21H2,1H3/p+1

AuxInfo 1/1/N:28,2,1,24,25,8,3,4,5,6,7,22,9,10,11,12,23,26,27,29,30,16,13,15,17,18,14,20,19,21,31,32,33,34/E:(4,5)(8,9)(10,11)(13,14)(15,16)(18,19)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d4;s5;d6;s7;s4d5;d3;s6d7;d8s14;s9d10;s11d12;s14;s13d19;s15s19;s16;s20s22;;s24;s24;s25;;;s29;s26s27s29;d21;s17s28;s18s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;/rC:-6.5373,.9333,0;-7.2831,.2586,0;-6.7503,1.9108,0;-10.0326,4.7906,0;-8.3363,5.155,0;-4.2107,4.5085,0;-4.7433,2.8572,0;-8.2419,.5616,0;-10.2437,5.7734,0;-8.5474,6.1378,0;-3.2541,4.1999,0;-3.7866,2.5487,0;-9.0799,4.4864,0;-7.7026,2.2215,0;-4.9505,3.8356,0;-8.4475,1.5459,0;-9.5022,6.452,0;-3.0372,3.2185,0;-7.914,3.1989,0;-8.8699,3.5087,0;-6.616,4.3727,0;-9.4038,1.8478,0;-9.6149,2.8331,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-10.6639,7.7366,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;-6.826,5.3504,0;-9.7122,7.4297,0;-2.0854,2.9115,0;-6.0612,.7805,0;-7.1766,-.2299,0;-6.3794,2.2461,0;-10.4029,4.4547,0;-7.8606,5.0009,0;-4.3165,4.9972,0;-5.1146,2.5224,0;-8.6127,.2262,0;-10.72,5.9255,0;-8.1756,6.4721,0;-2.8842,4.5364,0;-3.6831,2.0595,0;-9.4704,1.3522,0;-9.9035,1.8284,0;-10.078,2.6448,0;-9.881,3.2564,0;.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;-10.8174,7.2608,0;-10.5105,8.2125,0;-11.1398,7.8901,0;-.3021,3.1759,0;-1.0438,2.5052,0;-.9729,3.9176,0;-1.6791,3.9531,0;.835,1.9145,0;

Duplicates CHEMBL110057_p7;CHEMBL2104447_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110057_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110057_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110057_p7.sdf

Formula	C₃₀H₃₂NO₃
MW	454.59
InChIKey	IHGLINDYFMDHJG-DZNNHGESNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.58
logP	6.0618
PSA	39.97
MR	141.865
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.11805
PM7_Total_Energy_ev	-5181.01945
PM7_Electronic_Energy_ev	-48439.12012
PM7_Dipole_Debye	32.5596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.183
PM7_LUMO_Energy_ev	-4.072
PM7_COSMO_Area_square_ang	475.43
PM7_COSMO_Volue_cubic_ang	572.65
PM7_Electron_Affinity_ev	4.072
PM7_Ionization_Energy_ev	10.183
PM7_Energy_Gap_ev	6.111
PM7_Global_Hardness_ev	3.0555
PM7_Global_Softness_ev	0.3272786777941417
PM7_Chemical_Potential_ev	-7.1275
PM7_Electronigativity_ev	7.1275
PM7_Back_Donation_Energy_ev	-0.763875
PM7_Electrophilicity_ev	8.313083987890689
OPENEYE_Name	[2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]methanone
SMILES	c1ccc2c(c1)C(=C(CC2)c3ccc(cc3)OC)C(=O)c4ccc(cc4)OCC[NH+]5CCCC5
Canonical_SMILES	COc1ccc(cc1)C1=C(C(=O)c2ccc(cc2)OCC[NH+]2CCCC2)c2c(CC1)cccc2
InChI	1/C30H31NO3/c1-33-25-13-8-23(9-14-25)28-17-12-22-6-2-3-7-27(22)29(28)30(32)24-10-15-26(16-11-24)34-21-20-31-18-4-5-19-31/h2-3,6-11,13-16H,4-5,12,17-21H2,1H3/p+1/fC30H32NO3/h31H/q+1
InChI_3D	1S/C30H31NO3/c1-33-25-13-8-23(9-14-25)28-17-12-22-6-2-3-7-27(22)29(28)30(32)24-10-15-26(16-11-24)34-21-20-31-18-4-5-19-31/h2-3,6-11,13-16H,4-5,12,17-21H2,1H3/p+1
AuxInfo	1/1/N:28,2,1,24,25,8,3,4,5,6,7,22,9,10,11,12,23,26,27,29,30,16,13,15,17,18,14,20,19,21,31,32,33,34/E:(4,5)(8,9)(10,11)(13,14)(15,16)(18,19)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d4;s5;d6;s7;s4d5;d3;s6d7;d8s14;s9d10;s11d12;s14;s13d19;s15s19;s16;s20s22;;s24;s24;s25;;;s29;s26s27s29;d21;s17s28;s18s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;/rC:-6.5373,.9333,0;-7.2831,.2586,0;-6.7503,1.9108,0;-10.0326,4.7906,0;-8.3363,5.155,0;-4.2107,4.5085,0;-4.7433,2.8572,0;-8.2419,.5616,0;-10.2437,5.7734,0;-8.5474,6.1378,0;-3.2541,4.1999,0;-3.7866,2.5487,0;-9.0799,4.4864,0;-7.7026,2.2215,0;-4.9505,3.8356,0;-8.4475,1.5459,0;-9.5022,6.452,0;-3.0372,3.2185,0;-7.914,3.1989,0;-8.8699,3.5087,0;-6.616,4.3727,0;-9.4038,1.8478,0;-9.6149,2.8331,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-10.6639,7.7366,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;-6.826,5.3504,0;-9.7122,7.4297,0;-2.0854,2.9115,0;-6.0612,.7805,0;-7.1766,-.2299,0;-6.3794,2.2461,0;-10.4029,4.4547,0;-7.8606,5.0009,0;-4.3165,4.9972,0;-5.1146,2.5224,0;-8.6127,.2262,0;-10.72,5.9255,0;-8.1756,6.4721,0;-2.8842,4.5364,0;-3.6831,2.0595,0;-9.4704,1.3522,0;-9.9035,1.8284,0;-10.078,2.6448,0;-9.881,3.2564,0;.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;-10.8174,7.2608,0;-10.5105,8.2125,0;-11.1398,7.8901,0;-.3021,3.1759,0;-1.0438,2.5052,0;-.9729,3.9176,0;-1.6791,3.9531,0;.835,1.9145,0;
Duplicates	CHEMBL110057_p7;CHEMBL2104447_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110057_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110057_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110057_p7.sdf