CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111032_s0_p0 (11960)

Formula C₃₀H₃₃NO₃

MW 455.6

InChIKey PUKJLWFRYHROLA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.15

logP 6.5622

PSA 30.93

MR 142.007

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.28646

PM7_Total_Energy_ev -5200.91506

PM7_Electronic_Energy_ev -48594.60921

PM7_Dipole_Debye 3.5614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.423

PM7_LUMO_Energy_ev -0.093

PM7_COSMO_Area_square_ang 482.49

PM7_COSMO_Volue_cubic_ang 576.62

PM7_Electron_Affinity_ev 0.093

PM7_Ionization_Energy_ev 8.423

PM7_Energy_Gap_ev 8.33

PM7_Global_Hardness_ev 4.165

PM7_Global_Softness_ev 0.24009603841536614

PM7_Chemical_Potential_ev -4.258

PM7_Electronigativity_ev 4.258

PM7_Back_Donation_Energy_ev -1.04125

PM7_Electrophilicity_ev 2.176538295318127

OPENEYE_Name 1-[2-[4-[(2~{R})-4-ethyl-7-methoxy-3-phenyl-2~{H}-chromen-2-yl]phenoxy]ethyl]pyrrolidine

SMILES c1ccc(cc1)C2=C(c3ccc(cc3OC2c4ccc(cc4)OCCN5CCCC5)OC)CC

Canonical_SMILES CCC1=C(c2ccccc2)[C@H](Oc2c1ccc(c2)OC)c1ccc(cc1)OCCN1CCCC1

InChI 1/C30H33NO3/c1-3-26-27-16-15-25(32-2)21-28(27)34-30(29(26)22-9-5-4-6-10-22)23-11-13-24(14-12-23)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,30H,3,7-8,17-20H2,1-2H3

InChI_3D 1S/C30H33NO3/c1-3-26-27-16-15-25(32-2)21-28(27)34-30(29(26)22-9-5-4-6-10-22)23-11-13-24(14-12-23)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,30H,3,7-8,17-20H2,1-2H3/t30-/m1/s1

AuxInfo 1/0/N:26,27,28,1,2,3,21,22,4,5,7,8,10,11,9,6,23,24,29,30,12,13,15,17,18,20,14,16,19,25,31,33,34,32/E:(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d7;s8;;d4s5;s6;s7d8;s12d14;s10d11;s9d12;s13;s14d19;;s21;s21;s22;s15s19;;;s20s26;;s29;s23s24s29;s16s25;s18s27;s17s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;/rC:-2.3466,10.8494,0;-3.3317,10.6771,0;-1.7004,10.0862,0;-3.674,9.732,0;-2.0428,9.1411,0;-5.9444,6.0186,0;-2.1145,5.0438,0;-1.2493,6.5477,0;-6.2905,5.0797,0;-1.2432,4.5425,0;-.378,6.0464,0;-4.6532,4.4761,0;-3.0313,8.9592,0;-4.9601,6.195,0;-2.1132,6.0438,0;-4.3127,5.4238,0;-.3706,5.0413,0;-5.6449,4.3086,0;-3.6273,7.3138,0;-4.6178,7.1362,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.98,6.5425,0;-5.9059,8.6662,0;-6.9763,3.2007,0;-5.2618,7.9012,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;-3.323,5.5935,0;-5.9908,3.3703,0;.4962,4.5426,0;-2.1763,11.3195,0;-3.6531,11.0601,0;-1.2083,10.1744,0;-4.1666,9.6459,0;-1.7197,8.7595,0;-6.2656,6.4018,0;-2.5475,4.7937,0;-1.2508,7.0477,0;-6.7831,4.9942,0;-1.244,4.0425,0;.0538,6.2983,0;-4.3324,4.0926,0;.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;-2.6589,6.9258,0;-5.5233,8.9882,0;-6.2884,8.3442,0;-6.2279,9.0487,0;-7.0611,3.6935,0;-6.8916,2.708,0;-7.4691,3.116,0;-4.8793,8.2232,0;-5.6443,7.5792,0;-.0007,2.5418,0;.9993,2.5434,0;-.0023,3.5418,0;.9977,3.5434,0;

Duplicates CHEMBL111032_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111032_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111032_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111032_s0_p0.sdf

Formula	C₃₀H₃₃NO₃
MW	455.6
InChIKey	PUKJLWFRYHROLA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.15
logP	6.5622
PSA	30.93
MR	142.007
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.28646
PM7_Total_Energy_ev	-5200.91506
PM7_Electronic_Energy_ev	-48594.60921
PM7_Dipole_Debye	3.5614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.423
PM7_LUMO_Energy_ev	-0.093
PM7_COSMO_Area_square_ang	482.49
PM7_COSMO_Volue_cubic_ang	576.62
PM7_Electron_Affinity_ev	0.093
PM7_Ionization_Energy_ev	8.423
PM7_Energy_Gap_ev	8.33
PM7_Global_Hardness_ev	4.165
PM7_Global_Softness_ev	0.24009603841536614
PM7_Chemical_Potential_ev	-4.258
PM7_Electronigativity_ev	4.258
PM7_Back_Donation_Energy_ev	-1.04125
PM7_Electrophilicity_ev	2.176538295318127
OPENEYE_Name	1-[2-[4-[(2~{R})-4-ethyl-7-methoxy-3-phenyl-2~{H}-chromen-2-yl]phenoxy]ethyl]pyrrolidine
SMILES	c1ccc(cc1)C2=C(c3ccc(cc3OC2c4ccc(cc4)OCCN5CCCC5)OC)CC
Canonical_SMILES	CCC1=C(c2ccccc2)[C@H](Oc2c1ccc(c2)OC)c1ccc(cc1)OCCN1CCCC1
InChI	1/C30H33NO3/c1-3-26-27-16-15-25(32-2)21-28(27)34-30(29(26)22-9-5-4-6-10-22)23-11-13-24(14-12-23)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,30H,3,7-8,17-20H2,1-2H3
InChI_3D	1S/C30H33NO3/c1-3-26-27-16-15-25(32-2)21-28(27)34-30(29(26)22-9-5-4-6-10-22)23-11-13-24(14-12-23)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,30H,3,7-8,17-20H2,1-2H3/t30-/m1/s1
AuxInfo	1/0/N:26,27,28,1,2,3,21,22,4,5,7,8,10,11,9,6,23,24,29,30,12,13,15,17,18,20,14,16,19,25,31,33,34,32/E:(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d7;s8;;d4s5;s6;s7d8;s12d14;s10d11;s9d12;s13;s14d19;;s21;s21;s22;s15s19;;;s20s26;;s29;s23s24s29;s16s25;s18s27;s17s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;/rC:-2.3466,10.8494,0;-3.3317,10.6771,0;-1.7004,10.0862,0;-3.674,9.732,0;-2.0428,9.1411,0;-5.9444,6.0186,0;-2.1145,5.0438,0;-1.2493,6.5477,0;-6.2905,5.0797,0;-1.2432,4.5425,0;-.378,6.0464,0;-4.6532,4.4761,0;-3.0313,8.9592,0;-4.9601,6.195,0;-2.1132,6.0438,0;-4.3127,5.4238,0;-.3706,5.0413,0;-5.6449,4.3086,0;-3.6273,7.3138,0;-4.6178,7.1362,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.98,6.5425,0;-5.9059,8.6662,0;-6.9763,3.2007,0;-5.2618,7.9012,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;-3.323,5.5935,0;-5.9908,3.3703,0;.4962,4.5426,0;-2.1763,11.3195,0;-3.6531,11.0601,0;-1.2083,10.1744,0;-4.1666,9.6459,0;-1.7197,8.7595,0;-6.2656,6.4018,0;-2.5475,4.7937,0;-1.2508,7.0477,0;-6.7831,4.9942,0;-1.244,4.0425,0;.0538,6.2983,0;-4.3324,4.0926,0;.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;-2.6589,6.9258,0;-5.5233,8.9882,0;-6.2884,8.3442,0;-6.2279,9.0487,0;-7.0611,3.6935,0;-6.8916,2.708,0;-7.4691,3.116,0;-4.8793,8.2232,0;-5.6443,7.5792,0;-.0007,2.5418,0;.9993,2.5434,0;-.0023,3.5418,0;.9977,3.5434,0;
Duplicates	CHEMBL111032_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111032_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111032_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111032_s0_p0.sdf