CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196963_s0_p7 (2539810)

Formula C₂₅H₂₈NO₂

MW 374.5

InChIKey VYZVDWSNMJGUNG-SKELKWBPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 4.8851

PSA 33.9

MR 118.288

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.46246

PM7_Total_Energy_ev -4219.19682

PM7_Electronic_Energy_ev -37434.68534

PM7_Dipole_Debye 7.32804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.832

PM7_LUMO_Energy_ev -3.436

PM7_COSMO_Area_square_ang 396.3

PM7_COSMO_Volue_cubic_ang 470.87

PM7_Electron_Affinity_ev 3.436

PM7_Ionization_Energy_ev 10.832

PM7_Energy_Gap_ev 7.396

PM7_Global_Hardness_ev 3.698

PM7_Global_Softness_ev 0.2704164413196322

PM7_Chemical_Potential_ev -7.134

PM7_Electronigativity_ev 7.134

PM7_Back_Donation_Energy_ev -0.9245

PM7_Electrophilicity_ev 6.8812812330989725

OPENEYE_Name (4~{S})-1'-(2-phenylethyl)spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidin-1-ium]-4-ol

SMILES c1ccc(cc1)CC[NH+]2CCC3(CC2)CC(c4ccc5ccccc5c4O3)O

Canonical_SMILES O[C@H]1C[C@@]2(CC[N@H+](CC2)CCc2ccccc2)Oc2c1ccc1c2cccc1

InChI 1/C25H27NO2/c27-23-18-25(28-24-21-9-5-4-8-20(21)10-11-22(23)24)13-16-26(17-14-25)15-12-19-6-2-1-3-7-19/h1-11,23,27H,12-18H2/p+1/fC25H28NO2/h26H/q+1

InChI_3D 1S/C25H27NO2/c27-23-18-25(28-24-21-9-5-4-8-20(21)10-11-22(23)24)13-16-26(17-14-25)15-12-19-6-2-1-3-7-19/h1-11,23,27H,12-18H2/p+1/t23-/m0/s1

AuxInfo 1/1/N:1,4,5,2,3,10,11,6,7,8,9,24,17,18,25,20,21,19,15,12,13,14,22,16,23,26,28,27/E:(2,3)(6,7)(13,14)(16,17)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;d8;s4;d5;d6s8;d7s12;s9;d10s11;s13d14;;;;s17;s18;s14s19;s17s18s19;s15;s24;s20s21s25;s16s23;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s25;s25;s28;s26;/rC:;.5603,11.8173,0;-.0825,11.0513,0;-.8675,.4975,0;.8675,.4975,0;1.5451,11.6437,0;.2595,10.1116,0;2.8719,10.5303,0;3.2139,9.5906,0;-.8675,1.5027,0;.8675,1.5027,0;1.8871,10.704,0;1.2443,9.9379,0;2.5711,8.8246,0;0,2.0104,0;1.5863,8.9982,0;.3008,7.4661,0;1.6276,6.3528,0;2.2704,7.1188,0;-.342,6.7001,0;.9848,5.5868,0;2.9132,7.8849,0;1.2856,7.2925,0;0,3.0104,0;0,4.0104,0;0,5.7604,0;.9436,8.2322,0;3.7792,8.3849,0;0,-.5,0;.3893,12.2872,0;-.5749,11.1381,0;-1.3001,.2469,0;1.3001,.2469,0;1.8665,12.0267,0;-.0619,9.7285,0;3.1933,10.9133,0;3.7063,9.5038,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.1322,7.7161,0;.4718,7.936,0;2.0606,6.6028,0;1.949,5.9698,0;2.7034,6.8688,0;2.0994,6.649,0;-.775,6.4501,0;-.6634,7.0831,0;1.4178,5.3368,0;.8138,5.1169,0;3.2346,7.5019,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;4.2122,8.1349,0;-.4924,5.6736,0;

Duplicates CHEMBL5196963_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196963_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196963_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196963_s0_p7.sdf

Formula	C₂₅H₂₈NO₂
MW	374.5
InChIKey	VYZVDWSNMJGUNG-SKELKWBPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	4.8851
PSA	33.9
MR	118.288
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.46246
PM7_Total_Energy_ev	-4219.19682
PM7_Electronic_Energy_ev	-37434.68534
PM7_Dipole_Debye	7.32804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.832
PM7_LUMO_Energy_ev	-3.436
PM7_COSMO_Area_square_ang	396.3
PM7_COSMO_Volue_cubic_ang	470.87
PM7_Electron_Affinity_ev	3.436
PM7_Ionization_Energy_ev	10.832
PM7_Energy_Gap_ev	7.396
PM7_Global_Hardness_ev	3.698
PM7_Global_Softness_ev	0.2704164413196322
PM7_Chemical_Potential_ev	-7.134
PM7_Electronigativity_ev	7.134
PM7_Back_Donation_Energy_ev	-0.9245
PM7_Electrophilicity_ev	6.8812812330989725
OPENEYE_Name	(4~{S})-1'-(2-phenylethyl)spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidin-1-ium]-4-ol
SMILES	c1ccc(cc1)CC[NH+]2CCC3(CC2)CC(c4ccc5ccccc5c4O3)O
Canonical_SMILES	O[C@H]1C[C@@]2(CC[N@H+](CC2)CCc2ccccc2)Oc2c1ccc1c2cccc1
InChI	1/C25H27NO2/c27-23-18-25(28-24-21-9-5-4-8-20(21)10-11-22(23)24)13-16-26(17-14-25)15-12-19-6-2-1-3-7-19/h1-11,23,27H,12-18H2/p+1/fC25H28NO2/h26H/q+1
InChI_3D	1S/C25H27NO2/c27-23-18-25(28-24-21-9-5-4-8-20(21)10-11-22(23)24)13-16-26(17-14-25)15-12-19-6-2-1-3-7-19/h1-11,23,27H,12-18H2/p+1/t23-/m0/s1
AuxInfo	1/1/N:1,4,5,2,3,10,11,6,7,8,9,24,17,18,25,20,21,19,15,12,13,14,22,16,23,26,28,27/E:(2,3)(6,7)(13,14)(16,17)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;d8;s4;d5;d6s8;d7s12;s9;d10s11;s13d14;;;;s17;s18;s14s19;s17s18s19;s15;s24;s20s21s25;s16s23;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s25;s25;s28;s26;/rC:;.5603,11.8173,0;-.0825,11.0513,0;-.8675,.4975,0;.8675,.4975,0;1.5451,11.6437,0;.2595,10.1116,0;2.8719,10.5303,0;3.2139,9.5906,0;-.8675,1.5027,0;.8675,1.5027,0;1.8871,10.704,0;1.2443,9.9379,0;2.5711,8.8246,0;0,2.0104,0;1.5863,8.9982,0;.3008,7.4661,0;1.6276,6.3528,0;2.2704,7.1188,0;-.342,6.7001,0;.9848,5.5868,0;2.9132,7.8849,0;1.2856,7.2925,0;0,3.0104,0;0,4.0104,0;0,5.7604,0;.9436,8.2322,0;3.7792,8.3849,0;0,-.5,0;.3893,12.2872,0;-.5749,11.1381,0;-1.3001,.2469,0;1.3001,.2469,0;1.8665,12.0267,0;-.0619,9.7285,0;3.1933,10.9133,0;3.7063,9.5038,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.1322,7.7161,0;.4718,7.936,0;2.0606,6.6028,0;1.949,5.9698,0;2.7034,6.8688,0;2.0994,6.649,0;-.775,6.4501,0;-.6634,7.0831,0;1.4178,5.3368,0;.8138,5.1169,0;3.2346,7.5019,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;4.2122,8.1349,0;-.4924,5.6736,0;
Duplicates	CHEMBL5196963_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196963_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196963_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196963_s0_p7.sdf