CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193076 (2535536)

Formula C₂₅H₂₂N₂O₂

MW 382.46

InChIKey CBJAYAMOJQIGSQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 4.5222

PSA 40.62

MR 121.414

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.82217

PM7_Total_Energy_ev -4328.32102

PM7_Electronic_Energy_ev -40519.6569

PM7_Dipole_Debye 3.56564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.248

PM7_LUMO_Energy_ev -0.579

PM7_COSMO_Area_square_ang 361.19

PM7_COSMO_Volue_cubic_ang 470.12

PM7_Electron_Affinity_ev 0.579

PM7_Ionization_Energy_ev 8.248

PM7_Energy_Gap_ev 7.669

PM7_Global_Hardness_ev 3.8345

PM7_Global_Softness_ev 0.26079019428869477

PM7_Chemical_Potential_ev -4.4135

PM7_Electronigativity_ev 4.4135

PM7_Back_Donation_Energy_ev -0.958625

PM7_Electrophilicity_ev 2.539963782761768

OPENEYE_Name (9~{R},9~{a}~{S})-1',9~{a}-diallylspiro[8~{H}-pyrido[1,2-a]indole-9,3'-indoline]-2',10-dione

SMILES c1ccc2c(c1)C(=O)C3(N2C=CCC34c5ccccc5N(C4=O)CC=C)CC=C

Canonical_SMILES C=CCN1c2ccccc2[C@]2(C1=O)CC=CN1[C@]2(CC=C)C(=O)c2c1cccc2

InChI 1/C25H22N2O2/c1-3-14-25-22(28)18-10-5-7-12-20(18)27(25)17-9-15-24(25)19-11-6-8-13-21(19)26(16-4-2)23(24)29/h3-13,17H,1-2,14-16H2

InChI_3D 1S/C25H22N2O2/c1-3-14-25-22(28)18-10-5-7-12-20(18)27(25)17-9-15-24(25)19-11-6-8-13-21(19)26(16-4-2)23(24)29/h3-13,17H,1-2,14-16H2/t24-,25+/m0/s1

AuxInfo 1/0/N:17,18,19,20,1,2,3,4,13,5,6,7,8,24,21,25,14,9,10,11,12,15,16,22,23,27,26,28,29/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;d13;s9;;;;d17;d18;s13;s10s16s21;s15s22;s19s23;s20;s11s14s23;s12s16s25;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s17;s18;s18;s19;s20;s21;s21;s24;s24;s25;s25;/rC:;3.4186,-.0445,0;-.5,.866,0;4.4131,-.149,0;1,0,0;3.0118,.8691,0;0,1.7321,0;5.0009,.66,0;1.5,.866,0;3.5996,1.6781,0;1,1.7321,0;4.5941,1.5736,0;2.3736,4.0575,0;1.5646,3.4697,0;2.4781,1.0739,0;4.2577,3.1562,0;5.1808,1.5685,0;7.6263,2.1598,0;4.3147,1.0685,0;6.9572,2.9029,0;3.2872,3.6508,0;3.3917,2.6562,0;2.5827,2.0685,0;3.4487,1.5685,0;5.979,2.695,0;1.6691,2.4752,0;5.0009,2.4871,0;3.2213,.4048,0;4.3622,4.1508,0;-.25,-.433,0;3.1247,-.449,0;-1,.866,0;4.6164,-.6058,0;1.25,-.433,0;2.5146,.9213,0;-.25,2.1651,0;5.4981,.6078,0;2.3214,4.5548,0;1.1078,3.6731,0;5.1808,2.0685,0;5.6138,1.3185,0;8.1154,2.2637,0;7.4718,1.6843,0;4.3147,.5685,0;7.1117,3.3785,0;3.4081,4.1359,0;3.7859,3.6159,0;3.1987,1.1354,0;3.6987,2.0015,0;6.083,2.2059,0;5.8751,3.1841,0;

Duplicates CHEMBL5193076

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193076.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193076.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193076.sdf

Formula	C₂₅H₂₂N₂O₂
MW	382.46
InChIKey	CBJAYAMOJQIGSQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	4.5222
PSA	40.62
MR	121.414
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.82217
PM7_Total_Energy_ev	-4328.32102
PM7_Electronic_Energy_ev	-40519.6569
PM7_Dipole_Debye	3.56564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.248
PM7_LUMO_Energy_ev	-0.579
PM7_COSMO_Area_square_ang	361.19
PM7_COSMO_Volue_cubic_ang	470.12
PM7_Electron_Affinity_ev	0.579
PM7_Ionization_Energy_ev	8.248
PM7_Energy_Gap_ev	7.669
PM7_Global_Hardness_ev	3.8345
PM7_Global_Softness_ev	0.26079019428869477
PM7_Chemical_Potential_ev	-4.4135
PM7_Electronigativity_ev	4.4135
PM7_Back_Donation_Energy_ev	-0.958625
PM7_Electrophilicity_ev	2.539963782761768
OPENEYE_Name	(9~{R},9~{a}~{S})-1',9~{a}-diallylspiro[8~{H}-pyrido[1,2-a]indole-9,3'-indoline]-2',10-dione
SMILES	c1ccc2c(c1)C(=O)C3(N2C=CCC34c5ccccc5N(C4=O)CC=C)CC=C
Canonical_SMILES	C=CCN1c2ccccc2[C@]2(C1=O)CC=CN1[C@]2(CC=C)C(=O)c2c1cccc2
InChI	1/C25H22N2O2/c1-3-14-25-22(28)18-10-5-7-12-20(18)27(25)17-9-15-24(25)19-11-6-8-13-21(19)26(16-4-2)23(24)29/h3-13,17H,1-2,14-16H2
InChI_3D	1S/C25H22N2O2/c1-3-14-25-22(28)18-10-5-7-12-20(18)27(25)17-9-15-24(25)19-11-6-8-13-21(19)26(16-4-2)23(24)29/h3-13,17H,1-2,14-16H2/t24-,25+/m0/s1
AuxInfo	1/0/N:17,18,19,20,1,2,3,4,13,5,6,7,8,24,21,25,14,9,10,11,12,15,16,22,23,27,26,28,29/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;d13;s9;;;;d17;d18;s13;s10s16s21;s15s22;s19s23;s20;s11s14s23;s12s16s25;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s17;s18;s18;s19;s20;s21;s21;s24;s24;s25;s25;/rC:;3.4186,-.0445,0;-.5,.866,0;4.4131,-.149,0;1,0,0;3.0118,.8691,0;0,1.7321,0;5.0009,.66,0;1.5,.866,0;3.5996,1.6781,0;1,1.7321,0;4.5941,1.5736,0;2.3736,4.0575,0;1.5646,3.4697,0;2.4781,1.0739,0;4.2577,3.1562,0;5.1808,1.5685,0;7.6263,2.1598,0;4.3147,1.0685,0;6.9572,2.9029,0;3.2872,3.6508,0;3.3917,2.6562,0;2.5827,2.0685,0;3.4487,1.5685,0;5.979,2.695,0;1.6691,2.4752,0;5.0009,2.4871,0;3.2213,.4048,0;4.3622,4.1508,0;-.25,-.433,0;3.1247,-.449,0;-1,.866,0;4.6164,-.6058,0;1.25,-.433,0;2.5146,.9213,0;-.25,2.1651,0;5.4981,.6078,0;2.3214,4.5548,0;1.1078,3.6731,0;5.1808,2.0685,0;5.6138,1.3185,0;8.1154,2.2637,0;7.4718,1.6843,0;4.3147,.5685,0;7.1117,3.3785,0;3.4081,4.1359,0;3.7859,3.6159,0;3.1987,1.1354,0;3.6987,2.0015,0;6.083,2.2059,0;5.8751,3.1841,0;
Duplicates	CHEMBL5193076
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193076.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193076.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193076.sdf