CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193302_p0 (2535790)

Formula C₂₄H₂₅NO

MW 343.47

InChIKey MKJWBMXXTILRPL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.28

logP 5.1375

PSA 12.47

MR 111.356

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.72072

PM7_Total_Energy_ev -3766.40293

PM7_Electronic_Energy_ev -32440.87779

PM7_Dipole_Debye 0.62081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.154

PM7_LUMO_Energy_ev -0.454

PM7_COSMO_Area_square_ang 367.69

PM7_COSMO_Volue_cubic_ang 435.68

PM7_Electron_Affinity_ev 0.454

PM7_Ionization_Energy_ev 8.154

PM7_Energy_Gap_ev 7.7

PM7_Global_Hardness_ev 3.85

PM7_Global_Softness_ev 0.2597402597402597

PM7_Chemical_Potential_ev -4.304

PM7_Electronigativity_ev 4.304

PM7_Back_Donation_Energy_ev -0.9625

PM7_Electrophilicity_ev 2.4057683116883117

OPENEYE_Name 1'-benzylspiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]

SMILES c1ccc(cc1)CN2CCC3(CCc4ccc5ccccc5c4O3)CC2

Canonical_SMILES c1ccc(cc1)CN1CCC2(CC1)CCc1c(O2)c2ccccc2cc1

InChI 1/C24H25NO/c1-2-6-19(7-3-1)18-25-16-14-24(15-17-25)13-12-21-11-10-20-8-4-5-9-22(20)23(21)26-24/h1-11H,12-18H2

InChI_3D 1S/C24H25NO/c1-2-6-19(7-3-1)18-25-16-14-24(15-17-25)13-12-21-11-10-20-8-4-5-9-22(20)23(21)26-24/h1-11H,12-18H2

AuxInfo 1/0/N:1,4,5,2,3,10,11,6,7,8,9,17,18,19,20,21,22,24,15,12,14,13,16,23,25,26/E:(2,3)(6,7)(14,15)(16,17)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;d8;s4;d5;d6s8;d7s12;s9;d10s11;s13d14;s14;s17;;;s19;s20;s18s19s20;s15;s21s22s24;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;/rC:;-3.4641,9.0104,0;-3.4641,8.0104,0;-.8675,.4975,0;.8675,.4975,0;-2.5981,9.5104,0;-2.5981,7.5104,0;-.866,9.5104,0;0,9.0104,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7321,9.0104,0;-1.7321,8.0104,0;0,8.0104,0;0,2.0104,0;-.866,7.5104,0;.866,7.5104,0;.866,6.5104,0;-.866,5.5104,0;.866,5.5104,0;-.866,4.5104,0;.866,4.5104,0;0,6.0104,0;0,3.0104,0;0,4.0104,0;-.866,6.5104,0;0,-.5,0;-3.8971,9.2604,0;-3.8971,7.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-2.5981,10.0104,0;-2.5981,7.0104,0;-.866,10.0104,0;.433,9.2604,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.037,7.9802,0;1.3584,7.4236,0;1.3584,6.5972,0;1.037,6.0406,0;-1.3584,5.4236,0;-1.037,5.9802,0;1.037,5.9802,0;1.3584,5.4236,0;-1.037,4.0406,0;-1.3584,4.5972,0;1.3584,4.5972,0;1.037,4.0406,0;-.5,3.0104,0;.5,3.0104,0;

Duplicates CHEMBL5193302_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193302_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193302_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193302_p0.sdf

Formula	C₂₄H₂₅NO
MW	343.47
InChIKey	MKJWBMXXTILRPL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.28
logP	5.1375
PSA	12.47
MR	111.356
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.72072
PM7_Total_Energy_ev	-3766.40293
PM7_Electronic_Energy_ev	-32440.87779
PM7_Dipole_Debye	0.62081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.154
PM7_LUMO_Energy_ev	-0.454
PM7_COSMO_Area_square_ang	367.69
PM7_COSMO_Volue_cubic_ang	435.68
PM7_Electron_Affinity_ev	0.454
PM7_Ionization_Energy_ev	8.154
PM7_Energy_Gap_ev	7.7
PM7_Global_Hardness_ev	3.85
PM7_Global_Softness_ev	0.2597402597402597
PM7_Chemical_Potential_ev	-4.304
PM7_Electronigativity_ev	4.304
PM7_Back_Donation_Energy_ev	-0.9625
PM7_Electrophilicity_ev	2.4057683116883117
OPENEYE_Name	1'-benzylspiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]
SMILES	c1ccc(cc1)CN2CCC3(CCc4ccc5ccccc5c4O3)CC2
Canonical_SMILES	c1ccc(cc1)CN1CCC2(CC1)CCc1c(O2)c2ccccc2cc1
InChI	1/C24H25NO/c1-2-6-19(7-3-1)18-25-16-14-24(15-17-25)13-12-21-11-10-20-8-4-5-9-22(20)23(21)26-24/h1-11H,12-18H2
InChI_3D	1S/C24H25NO/c1-2-6-19(7-3-1)18-25-16-14-24(15-17-25)13-12-21-11-10-20-8-4-5-9-22(20)23(21)26-24/h1-11H,12-18H2
AuxInfo	1/0/N:1,4,5,2,3,10,11,6,7,8,9,17,18,19,20,21,22,24,15,12,14,13,16,23,25,26/E:(2,3)(6,7)(14,15)(16,17)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;d8;s4;d5;d6s8;d7s12;s9;d10s11;s13d14;s14;s17;;;s19;s20;s18s19s20;s15;s21s22s24;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;/rC:;-3.4641,9.0104,0;-3.4641,8.0104,0;-.8675,.4975,0;.8675,.4975,0;-2.5981,9.5104,0;-2.5981,7.5104,0;-.866,9.5104,0;0,9.0104,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7321,9.0104,0;-1.7321,8.0104,0;0,8.0104,0;0,2.0104,0;-.866,7.5104,0;.866,7.5104,0;.866,6.5104,0;-.866,5.5104,0;.866,5.5104,0;-.866,4.5104,0;.866,4.5104,0;0,6.0104,0;0,3.0104,0;0,4.0104,0;-.866,6.5104,0;0,-.5,0;-3.8971,9.2604,0;-3.8971,7.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-2.5981,10.0104,0;-2.5981,7.0104,0;-.866,10.0104,0;.433,9.2604,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.037,7.9802,0;1.3584,7.4236,0;1.3584,6.5972,0;1.037,6.0406,0;-1.3584,5.4236,0;-1.037,5.9802,0;1.037,5.9802,0;1.3584,5.4236,0;-1.037,4.0406,0;-1.3584,4.5972,0;1.3584,4.5972,0;1.037,4.0406,0;-.5,3.0104,0;.5,3.0104,0;
Duplicates	CHEMBL5193302_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193302_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193302_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193302_p0.sdf