CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192968 (2535420)

Formula C₂₃H₂₁NO₃

MW 359.42

InChIKey OSDHBQDXTBIXQO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.47

logP 5.7602

PSA 44.49

MR 107.246

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.33272

PM7_Total_Energy_ev -4179.61469

PM7_Electronic_Energy_ev -33726.58107

PM7_Dipole_Debye 4.8536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.996

PM7_LUMO_Energy_ev -0.758

PM7_COSMO_Area_square_ang 376.01

PM7_COSMO_Volue_cubic_ang 425.43

PM7_Electron_Affinity_ev 0.758

PM7_Ionization_Energy_ev 7.996

PM7_Energy_Gap_ev 7.238

PM7_Global_Hardness_ev 3.619

PM7_Global_Softness_ev 0.27631942525559544

PM7_Chemical_Potential_ev -4.377

PM7_Electronigativity_ev 4.377

PM7_Back_Donation_Energy_ev -0.90475

PM7_Electrophilicity_ev 2.646881597126278

OPENEYE_Name 4-(4-methoxyphenyl)-10,10-dimethyl-5,11-dioxa-3-azatetracyclo[11.4.0.0^{2,6}.0^{7,12}]heptadeca-1(17),2(6),3,7(12),13,15-hexaene

SMILES c1ccc2c(c1)c3c(c4c2OC(CC4)(C)C)oc(n3)c5ccc(cc5)OC

Canonical_SMILES COc1ccc(cc1)c1oc2c(n1)c1ccccc1c1c2CCC(O1)(C)C

InChI 1/C23H21NO3/c1-23(2)13-12-18-20(27-23)17-7-5-4-6-16(17)19-21(18)26-22(24-19)14-8-10-15(25-3)11-9-14/h4-11H,12-13H2,1-3H3

InChI_3D 1S/C23H21NO3/c1-23(2)13-12-18-20(27-23)17-7-5-4-6-16(17)19-21(18)26-22(24-19)14-8-10-15(25-3)11-9-14/h4-11H,12-13H2,1-3H3

AuxInfo 1/0/N:21,22,23,1,2,3,4,5,6,7,8,18,19,11,16,9,10,12,13,15,14,17,20,24,27,25,26/E:(1,2)(8,9)(10,11)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;;s9;s12d13;s10d12;s7d8;s11;s12;s18;s19;s20;s20;;s13d17;s14s17;s15s20;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:.0016,1.0152,0;;.88,1.516,0;.8719,-.5045,0;4.8255,4.2001,0;6.0523,2.9733,0;5.5363,4.9109,0;6.7631,3.6841,0;1.751,1.0068,0;1.7445,-.0045,0;5.0871,3.2349,0;3.5001,-.0049,0;2.6236,1.5132,0;3.5,1.0035,0;2.6286,-.506,0;6.5087,4.6565,0;4.38,2.5278,0;4.367,-.5035,0;4.3708,-1.505,0;3.4983,-2.0124,0;4.6257,-3.3509,0;2.856,-2.7788,0;6.957,6.3295,0;2.62,2.5278,0;4.38,1.5116,0;2.628,-1.5092,0;7.2158,5.3636,0;-.4305,1.2667,0;-.4333,-.2495,0;.8827,2.016,0;.8708,-1.0045,0;4.3423,4.3288,0;6.181,2.4901,0;5.4054,5.3935,0;7.2457,3.5532,0;4.5369,-.0333,0;4.8597,-.5888,0;4.8629,-1.4164,0;4.5434,-1.9743,0;5.0081,-3.0287,0;4.2433,-3.673,0;4.9478,-3.7333,0;3.2392,-3.1,0;2.5348,-3.1621,0;2.4728,-2.4577,0;6.474,6.2001,0;7.4399,6.4589,0;6.8276,6.8125,0;

Duplicates CHEMBL5192968

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192968.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192968.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192968.sdf

Formula	C₂₃H₂₁NO₃
MW	359.42
InChIKey	OSDHBQDXTBIXQO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.47
logP	5.7602
PSA	44.49
MR	107.246
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.33272
PM7_Total_Energy_ev	-4179.61469
PM7_Electronic_Energy_ev	-33726.58107
PM7_Dipole_Debye	4.8536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.996
PM7_LUMO_Energy_ev	-0.758
PM7_COSMO_Area_square_ang	376.01
PM7_COSMO_Volue_cubic_ang	425.43
PM7_Electron_Affinity_ev	0.758
PM7_Ionization_Energy_ev	7.996
PM7_Energy_Gap_ev	7.238
PM7_Global_Hardness_ev	3.619
PM7_Global_Softness_ev	0.27631942525559544
PM7_Chemical_Potential_ev	-4.377
PM7_Electronigativity_ev	4.377
PM7_Back_Donation_Energy_ev	-0.90475
PM7_Electrophilicity_ev	2.646881597126278
OPENEYE_Name	4-(4-methoxyphenyl)-10,10-dimethyl-5,11-dioxa-3-azatetracyclo[11.4.0.0^{2,6}.0^{7,12}]heptadeca-1(17),2(6),3,7(12),13,15-hexaene
SMILES	c1ccc2c(c1)c3c(c4c2OC(CC4)(C)C)oc(n3)c5ccc(cc5)OC
Canonical_SMILES	COc1ccc(cc1)c1oc2c(n1)c1ccccc1c1c2CCC(O1)(C)C
InChI	1/C23H21NO3/c1-23(2)13-12-18-20(27-23)17-7-5-4-6-16(17)19-21(18)26-22(24-19)14-8-10-15(25-3)11-9-14/h4-11H,12-13H2,1-3H3
InChI_3D	1S/C23H21NO3/c1-23(2)13-12-18-20(27-23)17-7-5-4-6-16(17)19-21(18)26-22(24-19)14-8-10-15(25-3)11-9-14/h4-11H,12-13H2,1-3H3
AuxInfo	1/0/N:21,22,23,1,2,3,4,5,6,7,8,18,19,11,16,9,10,12,13,15,14,17,20,24,27,25,26/E:(1,2)(8,9)(10,11)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;;s9;s12d13;s10d12;s7d8;s11;s12;s18;s19;s20;s20;;s13d17;s14s17;s15s20;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:.0016,1.0152,0;;.88,1.516,0;.8719,-.5045,0;4.8255,4.2001,0;6.0523,2.9733,0;5.5363,4.9109,0;6.7631,3.6841,0;1.751,1.0068,0;1.7445,-.0045,0;5.0871,3.2349,0;3.5001,-.0049,0;2.6236,1.5132,0;3.5,1.0035,0;2.6286,-.506,0;6.5087,4.6565,0;4.38,2.5278,0;4.367,-.5035,0;4.3708,-1.505,0;3.4983,-2.0124,0;4.6257,-3.3509,0;2.856,-2.7788,0;6.957,6.3295,0;2.62,2.5278,0;4.38,1.5116,0;2.628,-1.5092,0;7.2158,5.3636,0;-.4305,1.2667,0;-.4333,-.2495,0;.8827,2.016,0;.8708,-1.0045,0;4.3423,4.3288,0;6.181,2.4901,0;5.4054,5.3935,0;7.2457,3.5532,0;4.5369,-.0333,0;4.8597,-.5888,0;4.8629,-1.4164,0;4.5434,-1.9743,0;5.0081,-3.0287,0;4.2433,-3.673,0;4.9478,-3.7333,0;3.2392,-3.1,0;2.5348,-3.1621,0;2.4728,-2.4577,0;6.474,6.2001,0;7.4399,6.4589,0;6.8276,6.8125,0;
Duplicates	CHEMBL5192968
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192968.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192968.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192968.sdf