CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110124_p0_t0 (10917)

Formula C₂₈H₃₁NO₃

MW 429.56

InChIKey LDDLOXPGPQDUOX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 4.6796

PSA 49.77

MR 130.363

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.53262

PM7_Total_Energy_ev -4929.04011

PM7_Electronic_Energy_ev -49764.88149

PM7_Dipole_Debye 4.88658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.545

PM7_LUMO_Energy_ev 0.149

PM7_COSMO_Area_square_ang 410.16

PM7_COSMO_Volue_cubic_ang 527.07

PM7_Electron_Affinity_ev -0.149

PM7_Ionization_Energy_ev 8.545

PM7_Energy_Gap_ev 8.694

PM7_Global_Hardness_ev 4.347

PM7_Global_Softness_ev 0.23004370830457788

PM7_Chemical_Potential_ev -4.198

PM7_Electronigativity_ev 4.198

PM7_Back_Donation_Energy_ev -1.08675

PM7_Electrophilicity_ev 2.027053600184035

OPENEYE_Name (1~{S},9~{R},10~{S},14~{S},17~{S},18~{E})-3-hydroxy-4-methoxy-17-methyl-18-(1-phenylethylidene)-17-azapentacyclo[7.5.3.2^{10,14}.0^{1,10}.0^{2,7}]nonadeca-2(7),3,5-trien-13-one

SMILES c1ccc(cc1)C(=C2CC34CCC(=O)C2C35c6c(ccc(c6O)OC)CC4N(CC5)C)C

Canonical_SMILES COc1ccc2c(c1O)[C@@]13CCN([C@H](C2)[C@@]23CCC(=O)[C@H]1/C(=C(/c1ccccc1)C)/C2)C

InChI 1/C28H31NO3/c1-17(18-7-5-4-6-8-18)20-16-27-12-11-21(30)25(20)28(27)13-14-29(2)23(27)15-19-9-10-22(32-3)26(31)24(19)28/h4-10,23,25,31H,11-16H2,1-3H3

InChI_3D 1S/C28H31NO3/c1-17(18-7-5-4-6-8-18)20-16-27-12-11-21(30)25(20)28(27)13-14-29(2)23(27)15-19-9-10-22(32-3)26(31)24(19)28/h4-10,23,25,31H,11-16H2,1-3H3/b20-17+/t23-,25-,27-,28+/m1/s1

AuxInfo 1/0/N:26,27,28,1,2,3,4,5,6,7,18,19,20,21,16,17,15,8,9,13,14,11,23,10,22,12,25,24,29,30,31,32/E:(5,6)(7,8)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;s7;s10d11;;;s8w13;s9;s13;s14;s18;;s20;s13s14;s16;s10s20s22;s17s19s23s24;s15;;;s21s23s27;d14;s12;s11s28;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.3635,5.5887,0;-6.0327,4.8455,0;0,2.0104,0;-4.3854,5.3808,0;-4.0764,4.4297,0;-5.7236,3.8945,0;-4.7455,3.6866,0;-1.5155,3.8854,0;-1.5982,3.3558,0;0,3.0104,0;-3.7163,6.1239,0;-1.6201,4.8799,0;-1.0982,4.2218,0;-1.5982,5.0878,0;-3.2401,3.5546,0;-2.4014,4.0992,0;-2.5982,3.3558,0;-2.7381,5.916,0;-3.0982,4.2218,0;-2.5982,5.0878,0;.866,3.5104,0;-.4728,5.3963,0;-6.5856,1.6429,0;-2.1935,5.0773,0;-1.0982,2.4898,0;-4.4365,2.7355,0;-6.8946,2.594,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.518,6.0642,0;-6.5217,4.9495,0;-4.1403,6.3889,0;-3.529,6.5875,0;-1.5678,5.3772,0;-1.1201,4.8799,0;-.7152,4.5432,0;-.7152,3.9004,0;-1.685,5.5802,0;-1.1284,5.2588,0;-2.8685,3.22,0;-3.467,3.109,0;-1.9021,4.1254,0;-2.2469,3.6237,0;-2.8482,2.9228,0;-2.4549,6.3281,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;-.5639,5.8879,0;-.3817,4.9046,0;.0189,5.4874,0;-6.1101,1.7974,0;-7.0611,1.4884,0;-6.4311,1.1674,0;-4.771,2.3639,0;

Duplicates CHEMBL110124_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110124_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110124_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110124_p0_t0.sdf

Formula	C₂₈H₃₁NO₃
MW	429.56
InChIKey	LDDLOXPGPQDUOX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	4.6796
PSA	49.77
MR	130.363
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.53262
PM7_Total_Energy_ev	-4929.04011
PM7_Electronic_Energy_ev	-49764.88149
PM7_Dipole_Debye	4.88658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.545
PM7_LUMO_Energy_ev	0.149
PM7_COSMO_Area_square_ang	410.16
PM7_COSMO_Volue_cubic_ang	527.07
PM7_Electron_Affinity_ev	-0.149
PM7_Ionization_Energy_ev	8.545
PM7_Energy_Gap_ev	8.694
PM7_Global_Hardness_ev	4.347
PM7_Global_Softness_ev	0.23004370830457788
PM7_Chemical_Potential_ev	-4.198
PM7_Electronigativity_ev	4.198
PM7_Back_Donation_Energy_ev	-1.08675
PM7_Electrophilicity_ev	2.027053600184035
OPENEYE_Name	(1~{S},9~{R},10~{S},14~{S},17~{S},18~{E})-3-hydroxy-4-methoxy-17-methyl-18-(1-phenylethylidene)-17-azapentacyclo[7.5.3.2^{10,14}.0^{1,10}.0^{2,7}]nonadeca-2(7),3,5-trien-13-one
SMILES	c1ccc(cc1)C(=C2CC34CCC(=O)C2C35c6c(ccc(c6O)OC)CC4N(CC5)C)C
Canonical_SMILES	COc1ccc2c(c1O)[C@@]13CCN([C@H](C2)[C@@]23CCC(=O)[C@H]1/C(=C(/c1ccccc1)C)/C2)C
InChI	1/C28H31NO3/c1-17(18-7-5-4-6-8-18)20-16-27-12-11-21(30)25(20)28(27)13-14-29(2)23(27)15-19-9-10-22(32-3)26(31)24(19)28/h4-10,23,25,31H,11-16H2,1-3H3
InChI_3D	1S/C28H31NO3/c1-17(18-7-5-4-6-8-18)20-16-27-12-11-21(30)25(20)28(27)13-14-29(2)23(27)15-19-9-10-22(32-3)26(31)24(19)28/h4-10,23,25,31H,11-16H2,1-3H3/b20-17+/t23-,25-,27-,28+/m1/s1
AuxInfo	1/0/N:26,27,28,1,2,3,4,5,6,7,18,19,20,21,16,17,15,8,9,13,14,11,23,10,22,12,25,24,29,30,31,32/E:(5,6)(7,8)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;s7;s10d11;;;s8w13;s9;s13;s14;s18;;s20;s13s14;s16;s10s20s22;s17s19s23s24;s15;;;s21s23s27;d14;s12;s11s28;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.3635,5.5887,0;-6.0327,4.8455,0;0,2.0104,0;-4.3854,5.3808,0;-4.0764,4.4297,0;-5.7236,3.8945,0;-4.7455,3.6866,0;-1.5155,3.8854,0;-1.5982,3.3558,0;0,3.0104,0;-3.7163,6.1239,0;-1.6201,4.8799,0;-1.0982,4.2218,0;-1.5982,5.0878,0;-3.2401,3.5546,0;-2.4014,4.0992,0;-2.5982,3.3558,0;-2.7381,5.916,0;-3.0982,4.2218,0;-2.5982,5.0878,0;.866,3.5104,0;-.4728,5.3963,0;-6.5856,1.6429,0;-2.1935,5.0773,0;-1.0982,2.4898,0;-4.4365,2.7355,0;-6.8946,2.594,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.518,6.0642,0;-6.5217,4.9495,0;-4.1403,6.3889,0;-3.529,6.5875,0;-1.5678,5.3772,0;-1.1201,4.8799,0;-.7152,4.5432,0;-.7152,3.9004,0;-1.685,5.5802,0;-1.1284,5.2588,0;-2.8685,3.22,0;-3.467,3.109,0;-1.9021,4.1254,0;-2.2469,3.6237,0;-2.8482,2.9228,0;-2.4549,6.3281,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;-.5639,5.8879,0;-.3817,4.9046,0;.0189,5.4874,0;-6.1101,1.7974,0;-7.0611,1.4884,0;-6.4311,1.1674,0;-4.771,2.3639,0;
Duplicates	CHEMBL110124_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110124_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110124_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110124_p0_t0.sdf