CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199783_p7 (2542779)

Formula C₁₉H₂₂NO₂

MW 296.39

InChIKey NNYXOGCZHAVPHL-ZXPBUFRANA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 3.8029

PSA 22.9

MR 91.6527

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.30025

PM7_Total_Energy_ev -3400.41961

PM7_Electronic_Energy_ev -26769.82752

PM7_Dipole_Debye 3.86679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.624

PM7_LUMO_Energy_ev -3.864

PM7_COSMO_Area_square_ang 320.33

PM7_COSMO_Volue_cubic_ang 371.89

PM7_Electron_Affinity_ev 3.864

PM7_Ionization_Energy_ev 11.624

PM7_Energy_Gap_ev 7.76

PM7_Global_Hardness_ev 3.88

PM7_Global_Softness_ev 0.25773195876288657

PM7_Chemical_Potential_ev -7.744

PM7_Electronigativity_ev 7.744

PM7_Back_Donation_Energy_ev -0.97

PM7_Electrophilicity_ev 7.728032989690722

OPENEYE_Name (1~{R},3~{a}~{S},9~{b}~{R})-1-benzyl-8-methoxy-1,2,3,3~{a},4,9~{b}-hexahydrochromeno[4,3-b]pyrrol-1-ium

SMILES c1ccc(cc1)C[NH+]2CCC3C2c4cc(ccc4OC3)OC

Canonical_SMILES COc1ccc2c(c1)[C@H]1[C@@H](CO2)CC[N@@H+]1Cc1ccccc1

InChI 1/C19H21NO2/c1-21-16-7-8-18-17(11-16)19-15(13-22-18)9-10-20(19)12-14-5-3-2-4-6-14/h2-8,11,15,19H,9-10,12-13H2,1H3/p+1/fC19H22NO2/h20H/q+1

InChI_3D 1S/C19H21NO2/c1-21-16-7-8-18-17(11-16)19-15(13-22-18)9-10-20(19)12-14-5-3-2-4-6-14/h2-8,11,15,19H,9-10,12-13H2,1H3/p+1/t15-,19-/m1/s1

AuxInfo 1/1/N:18,1,2,3,4,5,7,6,13,14,8,19,15,10,17,12,9,11,16,20,22,21/E:(3,4)(5,6)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;;s13;;s9;s13s15s16;;s10;s14s16s19;s11s15;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;/rC:2.2249,6.3438,0;3.0338,5.7558,0;1.3089,5.9427,0;2.9255,4.7564,0;1.2006,4.9433,0;.8679,-.4978,0;;.8679,1.5134,0;1.7358,1.0056,0;2.0083,4.3451,0;1.7371,0,0;0,1.0056,0;4.224,1.6775,0;3.817,2.5999,0;3.4748,.0022,0;2.6012,1.5124,0;3.4726,1.0054,0;-1.732,1.0006,0;1.8198,2.6053,0;2.814,2.4976,0;2.6038,-.4989,0;-.8675,1.5031,0;2.2788,6.8409,0;3.4909,5.9583,0;.9057,6.2385,0;3.3299,4.4624,0;.7426,4.7428,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0134,0;4.6578,1.9261,0;4.5166,1.272,0;3.7146,3.0893,0;4.293,2.7529,0;3.9671,.0895,0;3.6457,-.4677,0;2.6019,1.0124,0;3.422,1.5028,0;-1.9833,1.4329,0;-1.4808,.5683,0;-2.1643,.7493,0;1.3227,2.6592,0;1.766,2.1082,0;2.8156,2.9976,0;

Duplicates CHEMBL5199783_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199783_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199783_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199783_p7.sdf

Formula	C₁₉H₂₂NO₂
MW	296.39
InChIKey	NNYXOGCZHAVPHL-ZXPBUFRANA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	3.8029
PSA	22.9
MR	91.6527
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.30025
PM7_Total_Energy_ev	-3400.41961
PM7_Electronic_Energy_ev	-26769.82752
PM7_Dipole_Debye	3.86679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.624
PM7_LUMO_Energy_ev	-3.864
PM7_COSMO_Area_square_ang	320.33
PM7_COSMO_Volue_cubic_ang	371.89
PM7_Electron_Affinity_ev	3.864
PM7_Ionization_Energy_ev	11.624
PM7_Energy_Gap_ev	7.76
PM7_Global_Hardness_ev	3.88
PM7_Global_Softness_ev	0.25773195876288657
PM7_Chemical_Potential_ev	-7.744
PM7_Electronigativity_ev	7.744
PM7_Back_Donation_Energy_ev	-0.97
PM7_Electrophilicity_ev	7.728032989690722
OPENEYE_Name	(1~{R},3~{a}~{S},9~{b}~{R})-1-benzyl-8-methoxy-1,2,3,3~{a},4,9~{b}-hexahydrochromeno[4,3-b]pyrrol-1-ium
SMILES	c1ccc(cc1)C[NH+]2CCC3C2c4cc(ccc4OC3)OC
Canonical_SMILES	COc1ccc2c(c1)[C@H]1[C@@H](CO2)CC[N@@H+]1Cc1ccccc1
InChI	1/C19H21NO2/c1-21-16-7-8-18-17(11-16)19-15(13-22-18)9-10-20(19)12-14-5-3-2-4-6-14/h2-8,11,15,19H,9-10,12-13H2,1H3/p+1/fC19H22NO2/h20H/q+1
InChI_3D	1S/C19H21NO2/c1-21-16-7-8-18-17(11-16)19-15(13-22-18)9-10-20(19)12-14-5-3-2-4-6-14/h2-8,11,15,19H,9-10,12-13H2,1H3/p+1/t15-,19-/m1/s1
AuxInfo	1/1/N:18,1,2,3,4,5,7,6,13,14,8,19,15,10,17,12,9,11,16,20,22,21/E:(3,4)(5,6)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;;s13;;s9;s13s15s16;;s10;s14s16s19;s11s15;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;/rC:2.2249,6.3438,0;3.0338,5.7558,0;1.3089,5.9427,0;2.9255,4.7564,0;1.2006,4.9433,0;.8679,-.4978,0;;.8679,1.5134,0;1.7358,1.0056,0;2.0083,4.3451,0;1.7371,0,0;0,1.0056,0;4.224,1.6775,0;3.817,2.5999,0;3.4748,.0022,0;2.6012,1.5124,0;3.4726,1.0054,0;-1.732,1.0006,0;1.8198,2.6053,0;2.814,2.4976,0;2.6038,-.4989,0;-.8675,1.5031,0;2.2788,6.8409,0;3.4909,5.9583,0;.9057,6.2385,0;3.3299,4.4624,0;.7426,4.7428,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0134,0;4.6578,1.9261,0;4.5166,1.272,0;3.7146,3.0893,0;4.293,2.7529,0;3.9671,.0895,0;3.6457,-.4677,0;2.6019,1.0124,0;3.422,1.5028,0;-1.9833,1.4329,0;-1.4808,.5683,0;-2.1643,.7493,0;1.3227,2.6592,0;1.766,2.1082,0;2.8156,2.9976,0;
Duplicates	CHEMBL5199783_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199783_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199783_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199783_p7.sdf