CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185996_s0_p0 (2527816)

Formula C₃₀H₃₆N₂O₃

MW 472.63

InChIKey KCDPGHGVBKHDSF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 35

Number_Rings 7

Number_Bonds 77

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 3.9995

PSA 53.01

MR 140.139

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.90276

PM7_Total_Energy_ev -5428.08648

PM7_Electronic_Energy_ev -56066.25354

PM7_Dipole_Debye 7.58011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.625

PM7_LUMO_Energy_ev 0.288

PM7_COSMO_Area_square_ang 467.83

PM7_COSMO_Volue_cubic_ang 582.57

PM7_Electron_Affinity_ev -0.288

PM7_Ionization_Energy_ev 8.625

PM7_Energy_Gap_ev 8.913

PM7_Global_Hardness_ev 4.4565

PM7_Global_Softness_ev 0.22439133849433412

PM7_Chemical_Potential_ev -4.1685

PM7_Electronigativity_ev 4.1685

PM7_Back_Donation_Energy_ev -1.114125

PM7_Electrophilicity_ev 1.949555957590037

OPENEYE_Name ~{N}-[(1~{S},9~{S},10~{S},13~{R},14~{R},18~{R})-18-(cyclopropylmethyl)-4-hydroxy-19-oxa-18-azapentacyclo[7.6.3.1^{10,13}.0^{1,10}.0^{2,7}]nonadeca-2(7),3,5-trien-14-yl]-~{N}-methyl-2-phenyl-acetamide

SMILES c1ccc(cc1)CC(=O)N(C2CC34c5cc(ccc5CC(C36CCC2O6)N(CC4)CC7CC7)O)C

Canonical_SMILES Oc1ccc2c(c1)[C@]13CCN([C@@H](C2)[C@@]23CC[C@H]([C@@H](C1)N(C(=O)Cc1ccccc1)C)O2)CC1CC1

InChI 1/C30H36N2O3/c1-31(28(34)15-20-5-3-2-4-6-20)25-18-29-13-14-32(19-21-7-8-21)27(30(29)12-11-26(25)35-30)16-22-9-10-23(33)17-24(22)29/h2-6,9-10,17,21,25-27,33H,7-8,11-16,18-19H2,1H3

InChI_3D 1S/C30H36N2O3/c1-31(28(34)15-20-5-3-2-4-6-20)25-18-29-13-14-32(19-21-7-8-21)27(30(29)12-11-26(25)35-30)16-22-9-10-23(33)17-24(22)29/h2-6,9-10,17,21,25-27,33H,7-8,11-16,18-19H2,1H3/t25-,26-,27+,29+,30-/m1/s1

AuxInfo 1/0/N:28,1,2,3,5,6,15,16,4,7,17,18,19,21,29,14,8,20,30,11,22,9,12,10,24,25,23,13,26,27,32,31,35,33,34/E:(3,4)(5,6)(7,8)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;;s9;;s15;;s17;;;s19;s15s16;s14;s20;s17s24;s10s19s20;s18s23s26;;s11s13;s22;s21s23s30;s13s24s28;d13;s25s27;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s28;s28;s28;s29;s29;s30;s30;s35;/rC:;-.8675,.4975,0;.8675,.4975,0;-6.2795,1.6846,0;-.8675,1.5027,0;.8675,1.5027,0;-5.9375,.7449,0;-4.3099,1.3373,0;-5.6368,2.4506,0;-4.652,2.277,0;0,2.0104,0;-4.9527,.5712,0;0,4.0104,0;-5.9788,3.3903,0;-4.1757,8.0448,0;-3.3325,8.5824,0;-3.7451,5.4829,0;-4.5931,4.953,0;-3.4866,2.6045,0;-3.0244,2.8694,0;-3.5738,3.6007,0;-3.2873,7.5815,0;-5.336,4.1563,0;-2.3816,3.6354,0;-2.979,4.8401,0;-4.0092,3.043,0;-4.3512,3.9827,0;-.866,5.5104,0;0,3.0104,0;-3.8136,5.9125,0;-4.3398,4.2435,0;-.866,4.5104,0;.866,4.5104,0;-3.3536,3.9129,0;-4.6107,-.3685,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-6.772,1.7714,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.2589,.3618,0;-3.8175,1.2504,0;-6.4118,3.1403,0;-6.3002,3.7733,0;-4.5135,8.4134,0;-4.4802,7.6482,0;-2.8445,8.6911,0;-3.5242,9.0442,0;-4.0529,5.8769,0;-3.3854,5.8302,0;-5.063,4.782,0;-4.8123,5.4024,0;-3.0168,2.7755,0;-3.1998,2.1949,0;-2.5913,2.6194,0;-3.1954,2.3995,0;-3.3624,4.0539,0;-3.0814,3.5139,0;-2.7916,7.5166,0;-5.5669,4.5998,0;-2.0602,3.2524,0;-2.8412,5.3208,0;-1.366,5.5104,0;-.366,5.5104,0;-.866,6.0104,0;-.5,3.0104,0;.5,3.0104,0;-3.3367,5.7622,0;-4.2904,6.0629,0;-4.1183,-.4553,0;

Duplicates CHEMBL5185996_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185996_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185996_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185996_s0_p0.sdf

Formula	C₃₀H₃₆N₂O₃
MW	472.63
InChIKey	KCDPGHGVBKHDSF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	35
Number_Rings	7
Number_Bonds	77
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	3.9995
PSA	53.01
MR	140.139
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.90276
PM7_Total_Energy_ev	-5428.08648
PM7_Electronic_Energy_ev	-56066.25354
PM7_Dipole_Debye	7.58011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.625
PM7_LUMO_Energy_ev	0.288
PM7_COSMO_Area_square_ang	467.83
PM7_COSMO_Volue_cubic_ang	582.57
PM7_Electron_Affinity_ev	-0.288
PM7_Ionization_Energy_ev	8.625
PM7_Energy_Gap_ev	8.913
PM7_Global_Hardness_ev	4.4565
PM7_Global_Softness_ev	0.22439133849433412
PM7_Chemical_Potential_ev	-4.1685
PM7_Electronigativity_ev	4.1685
PM7_Back_Donation_Energy_ev	-1.114125
PM7_Electrophilicity_ev	1.949555957590037
OPENEYE_Name	~{N}-[(1~{S},9~{S},10~{S},13~{R},14~{R},18~{R})-18-(cyclopropylmethyl)-4-hydroxy-19-oxa-18-azapentacyclo[7.6.3.1^{10,13}.0^{1,10}.0^{2,7}]nonadeca-2(7),3,5-trien-14-yl]-~{N}-methyl-2-phenyl-acetamide
SMILES	c1ccc(cc1)CC(=O)N(C2CC34c5cc(ccc5CC(C36CCC2O6)N(CC4)CC7CC7)O)C
Canonical_SMILES	Oc1ccc2c(c1)[C@]13CCN([C@@H](C2)[C@@]23CC[C@H]([C@@H](C1)N(C(=O)Cc1ccccc1)C)O2)CC1CC1
InChI	1/C30H36N2O3/c1-31(28(34)15-20-5-3-2-4-6-20)25-18-29-13-14-32(19-21-7-8-21)27(30(29)12-11-26(25)35-30)16-22-9-10-23(33)17-24(22)29/h2-6,9-10,17,21,25-27,33H,7-8,11-16,18-19H2,1H3
InChI_3D	1S/C30H36N2O3/c1-31(28(34)15-20-5-3-2-4-6-20)25-18-29-13-14-32(19-21-7-8-21)27(30(29)12-11-26(25)35-30)16-22-9-10-23(33)17-24(22)29/h2-6,9-10,17,21,25-27,33H,7-8,11-16,18-19H2,1H3/t25-,26-,27+,29+,30-/m1/s1
AuxInfo	1/0/N:28,1,2,3,5,6,15,16,4,7,17,18,19,21,29,14,8,20,30,11,22,9,12,10,24,25,23,13,26,27,32,31,35,33,34/E:(3,4)(5,6)(7,8)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;;s9;;s15;;s17;;;s19;s15s16;s14;s20;s17s24;s10s19s20;s18s23s26;;s11s13;s22;s21s23s30;s13s24s28;d13;s25s27;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s28;s28;s28;s29;s29;s30;s30;s35;/rC:;-.8675,.4975,0;.8675,.4975,0;-6.2795,1.6846,0;-.8675,1.5027,0;.8675,1.5027,0;-5.9375,.7449,0;-4.3099,1.3373,0;-5.6368,2.4506,0;-4.652,2.277,0;0,2.0104,0;-4.9527,.5712,0;0,4.0104,0;-5.9788,3.3903,0;-4.1757,8.0448,0;-3.3325,8.5824,0;-3.7451,5.4829,0;-4.5931,4.953,0;-3.4866,2.6045,0;-3.0244,2.8694,0;-3.5738,3.6007,0;-3.2873,7.5815,0;-5.336,4.1563,0;-2.3816,3.6354,0;-2.979,4.8401,0;-4.0092,3.043,0;-4.3512,3.9827,0;-.866,5.5104,0;0,3.0104,0;-3.8136,5.9125,0;-4.3398,4.2435,0;-.866,4.5104,0;.866,4.5104,0;-3.3536,3.9129,0;-4.6107,-.3685,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-6.772,1.7714,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.2589,.3618,0;-3.8175,1.2504,0;-6.4118,3.1403,0;-6.3002,3.7733,0;-4.5135,8.4134,0;-4.4802,7.6482,0;-2.8445,8.6911,0;-3.5242,9.0442,0;-4.0529,5.8769,0;-3.3854,5.8302,0;-5.063,4.782,0;-4.8123,5.4024,0;-3.0168,2.7755,0;-3.1998,2.1949,0;-2.5913,2.6194,0;-3.1954,2.3995,0;-3.3624,4.0539,0;-3.0814,3.5139,0;-2.7916,7.5166,0;-5.5669,4.5998,0;-2.0602,3.2524,0;-2.8412,5.3208,0;-1.366,5.5104,0;-.366,5.5104,0;-.866,6.0104,0;-.5,3.0104,0;.5,3.0104,0;-3.3367,5.7622,0;-4.2904,6.0629,0;-4.1183,-.4553,0;
Duplicates	CHEMBL5185996_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185996_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185996_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185996_s0_p0.sdf