CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102762_s0 (2885)

Formula C₃₀H₃₂N₂O₅

MW 500.59

InChIKey TXDRNEWDMKUULD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.33

logP 5.9896

PSA 68.31

MR 148.835

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.00953

PM7_Total_Energy_ev -5965.16364

PM7_Electronic_Energy_ev -57544.68662

PM7_Dipole_Debye 5.41072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.936

PM7_LUMO_Energy_ev -0.392

PM7_COSMO_Area_square_ang 489.21

PM7_COSMO_Volue_cubic_ang 608.43

PM7_Electron_Affinity_ev 0.392

PM7_Ionization_Energy_ev 8.936

PM7_Energy_Gap_ev 8.544

PM7_Global_Hardness_ev 4.272

PM7_Global_Softness_ev 0.2340823970037453

PM7_Chemical_Potential_ev -4.664

PM7_Electronigativity_ev 4.664

PM7_Back_Donation_Energy_ev -1.068

PM7_Electrophilicity_ev 2.5459850187265918

OPENEYE_Name 1-[1-[2-methoxy-4-[(1~{R})-1-phenylpropoxy]benzoyl]-4-piperidyl]-4~{H}-3,1-benzoxazin-2-one

SMILES c1ccc(cc1)C(CC)Oc2ccc(c(c2)OC)C(=O)N3CCC(CC3)N4c5ccccc5COC4=O

Canonical_SMILES CC[C@H](c1ccccc1)Oc1ccc(c(c1)OC)C(=O)N1CC[C@H](CC1)N1C(=O)OCc2c1cccc2

InChI 1/C30H32N2O5/c1-3-27(21-9-5-4-6-10-21)37-24-13-14-25(28(19-24)35-2)29(33)31-17-15-23(16-18-31)32-26-12-8-7-11-22(26)20-36-30(32)34/h4-14,19,23,27H,3,15-18,20H2,1-2H3

InChI_3D 1S/C30H32N2O5/c1-3-27(21-9-5-4-6-10-21)37-24-13-14-25(28(19-24)35-2)29(33)31-17-15-23(16-18-31)32-26-12-8-7-11-22(26)20-36-30(32)34/h4-14,19,23,27H,3,15-18,20H2,1-2H3/t27-/m1/s1

AuxInfo 1/0/N:27,28,29,1,3,4,2,5,8,9,7,10,11,6,22,23,24,25,12,21,15,14,26,17,13,16,30,18,20,19,32,31,34,33,36,35,37/E:(5,6)(9,10)(15,16)(17,18)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;s5;d6;;s6;d7;d8s9;d10s14;s11d12;s12d13;;s13;s14;;;s22;s23;s22s23;;;s27;s15s29;s16s19s26;s20s24s25;d19;d20;s19s21;s18s28;s17s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;/rC:.9544,-13.4201,0;;.7833,-12.4348,0;1.8912,-13.7699,0;0,-1.0056,0;2.9454,-7.3771,0;.8679,.5079,0;1.5568,-11.7929,0;2.6648,-13.128,0;.8679,-1.5033,0;2.6024,-8.3164,0;4.2305,-8.9163,0;3.9361,-7.2065,0;1.7358,0,0;2.5015,-12.1362,0;1.7371,-1.0056,0;3.2399,-9.0869,0;4.5836,-7.9752,0;3.4748,-1.0033,0;4.5363,-5.5626,0;2.6012,.5067,0;2.2579,-4.1929,0;3.5882,-3.079,0;2.9033,-4.9636,0;4.2335,-3.8497,0;2.6037,-3.2545,0;4.6792,-11.6285,0;6.2088,-8.5741,0;4.0405,-10.859,0;3.271,-11.4976,0;2.6038,-1.5045,0;3.8943,-4.7959,0;4.3408,-1.5034,0;5.5213,-5.39,0;3.4735,.0023,0;5.5691,-7.8055,0;2.6324,-10.7281,0;.5696,-13.7394,0;-.4337,.2487,0;.3141,-12.2619,0;1.9747,-14.2629,0;-.4326,-1.2562,0;2.625,-6.9932,0;.8679,1.0079,0;1.4712,-11.3002,0;3.1332,-13.3029,0;.8677,-2.0033,0;2.1096,-8.4013,0;4.5492,-9.3015,0;2.2783,.8885,0;2.922,.8902,0;1.8257,-3.9416,0;1.9358,-4.5752,0;4.0212,-2.8291,0;3.4168,-2.6093,0;2.4695,-5.2123,0;3.0719,-5.4343,0;4.6672,-4.0985,0;4.5545,-3.4664,0;2.1114,-3.1667,0;5.0639,-11.3092,0;4.2944,-11.9478,0;4.9985,-12.0133,0;5.8245,-8.894,0;6.5931,-8.2542,0;6.5287,-8.9584,0;3.7212,-10.4742,0;4.4253,-10.5397,0;3.5903,-11.8824,0;

Duplicates CHEMBL102762_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102762_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102762_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102762_s0.sdf

Formula	C₃₀H₃₂N₂O₅
MW	500.59
InChIKey	TXDRNEWDMKUULD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.33
logP	5.9896
PSA	68.31
MR	148.835
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.00953
PM7_Total_Energy_ev	-5965.16364
PM7_Electronic_Energy_ev	-57544.68662
PM7_Dipole_Debye	5.41072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.936
PM7_LUMO_Energy_ev	-0.392
PM7_COSMO_Area_square_ang	489.21
PM7_COSMO_Volue_cubic_ang	608.43
PM7_Electron_Affinity_ev	0.392
PM7_Ionization_Energy_ev	8.936
PM7_Energy_Gap_ev	8.544
PM7_Global_Hardness_ev	4.272
PM7_Global_Softness_ev	0.2340823970037453
PM7_Chemical_Potential_ev	-4.664
PM7_Electronigativity_ev	4.664
PM7_Back_Donation_Energy_ev	-1.068
PM7_Electrophilicity_ev	2.5459850187265918
OPENEYE_Name	1-[1-[2-methoxy-4-[(1~{R})-1-phenylpropoxy]benzoyl]-4-piperidyl]-4~{H}-3,1-benzoxazin-2-one
SMILES	c1ccc(cc1)C(CC)Oc2ccc(c(c2)OC)C(=O)N3CCC(CC3)N4c5ccccc5COC4=O
Canonical_SMILES	CC[C@H](c1ccccc1)Oc1ccc(c(c1)OC)C(=O)N1CC[C@H](CC1)N1C(=O)OCc2c1cccc2
InChI	1/C30H32N2O5/c1-3-27(21-9-5-4-6-10-21)37-24-13-14-25(28(19-24)35-2)29(33)31-17-15-23(16-18-31)32-26-12-8-7-11-22(26)20-36-30(32)34/h4-14,19,23,27H,3,15-18,20H2,1-2H3
InChI_3D	1S/C30H32N2O5/c1-3-27(21-9-5-4-6-10-21)37-24-13-14-25(28(19-24)35-2)29(33)31-17-15-23(16-18-31)32-26-12-8-7-11-22(26)20-36-30(32)34/h4-14,19,23,27H,3,15-18,20H2,1-2H3/t27-/m1/s1
AuxInfo	1/0/N:27,28,29,1,3,4,2,5,8,9,7,10,11,6,22,23,24,25,12,21,15,14,26,17,13,16,30,18,20,19,32,31,34,33,36,35,37/E:(5,6)(9,10)(15,16)(17,18)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;s5;d6;;s6;d7;d8s9;d10s14;s11d12;s12d13;;s13;s14;;;s22;s23;s22s23;;;s27;s15s29;s16s19s26;s20s24s25;d19;d20;s19s21;s18s28;s17s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;/rC:.9544,-13.4201,0;;.7833,-12.4348,0;1.8912,-13.7699,0;0,-1.0056,0;2.9454,-7.3771,0;.8679,.5079,0;1.5568,-11.7929,0;2.6648,-13.128,0;.8679,-1.5033,0;2.6024,-8.3164,0;4.2305,-8.9163,0;3.9361,-7.2065,0;1.7358,0,0;2.5015,-12.1362,0;1.7371,-1.0056,0;3.2399,-9.0869,0;4.5836,-7.9752,0;3.4748,-1.0033,0;4.5363,-5.5626,0;2.6012,.5067,0;2.2579,-4.1929,0;3.5882,-3.079,0;2.9033,-4.9636,0;4.2335,-3.8497,0;2.6037,-3.2545,0;4.6792,-11.6285,0;6.2088,-8.5741,0;4.0405,-10.859,0;3.271,-11.4976,0;2.6038,-1.5045,0;3.8943,-4.7959,0;4.3408,-1.5034,0;5.5213,-5.39,0;3.4735,.0023,0;5.5691,-7.8055,0;2.6324,-10.7281,0;.5696,-13.7394,0;-.4337,.2487,0;.3141,-12.2619,0;1.9747,-14.2629,0;-.4326,-1.2562,0;2.625,-6.9932,0;.8679,1.0079,0;1.4712,-11.3002,0;3.1332,-13.3029,0;.8677,-2.0033,0;2.1096,-8.4013,0;4.5492,-9.3015,0;2.2783,.8885,0;2.922,.8902,0;1.8257,-3.9416,0;1.9358,-4.5752,0;4.0212,-2.8291,0;3.4168,-2.6093,0;2.4695,-5.2123,0;3.0719,-5.4343,0;4.6672,-4.0985,0;4.5545,-3.4664,0;2.1114,-3.1667,0;5.0639,-11.3092,0;4.2944,-11.9478,0;4.9985,-12.0133,0;5.8245,-8.894,0;6.5931,-8.2542,0;6.5287,-8.9584,0;3.7212,-10.4742,0;4.4253,-10.5397,0;3.5903,-11.8824,0;
Duplicates	CHEMBL102762_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102762_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102762_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102762_s0.sdf