CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187377_m1_s0_p0_t0 (2529281)

Formula C₁₉H₂₄N₂O₂

MW 312.41

InChIKey BUGYYTBPMSYXRD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 4.4746

PSA 52.9

MR 90.4505

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.47052

PM7_Total_Energy_ev -3611.78604

PM7_Electronic_Energy_ev -30183.16419

PM7_Dipole_Debye 5.83532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.771

PM7_LUMO_Energy_ev -1.109

PM7_COSMO_Area_square_ang 319.59

PM7_COSMO_Volue_cubic_ang 382.44

PM7_Electron_Affinity_ev 1.109

PM7_Ionization_Energy_ev 8.771

PM7_Energy_Gap_ev 7.662

PM7_Global_Hardness_ev 3.831

PM7_Global_Softness_ev 0.26102845210127906

PM7_Chemical_Potential_ev -4.94

PM7_Electronigativity_ev 4.94

PM7_Back_Donation_Energy_ev -0.95775

PM7_Electrophilicity_ev 3.1850169668493864

OPENEYE_Name (1~{R},3~{R},10~{R},12~{R},14~{R})-~{N},~{N},12-trimethyl-6-nitro-pentacyclo[10.3.1.0^{3,14}.0^{4,9}.0^{10,14}]hexadeca-4(9),5,7-trien-1-amine

SMILES c1cc(cc2c1C3CC4(CC35C2CC(C5)(C4)N(C)C)C)[N+](=O)[O-]

Canonical_SMILES CN([C@]12C[C@@H]3[C@@]4(C2)C[C@@](C1)(C)C[C@H]4c1c3cc(cc1)[N](=O)O)C

InChI 1/C19H24N2O2/c1-17-7-15-13-5-4-12(21(22)23)6-14(13)16-8-18(9-17,20(2)3)11-19(15,16)10-17/h4-6,15-16H,7-11H2,1-3H3

InChI_3D 1S/C19H25N2O2/c1-17-7-15-13-5-4-12(21(22)23)6-14(13)16-8-18(9-17,20(2)3)11-19(15,16)10-17/h4-6,15-16H,7-11H2,1-3H3,(H,22,23)/t15-,16-,17-,18+,19+/m0/s1

AuxInfo 1/0/N:17,18,19,2,1,3,7,8,11,9,10,6,4,5,12,13,15,16,14,20,21,22,23/E:(2,3)(22,23)/CRV:21.5/rA:47cCCCCCCCCCCCCCCCCCCCNN+O-OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;;;s4s7;s5s8;s9s10s12s13;s7s9s11;s8s10s11;s15;;;s16s18s19;s6;s21;d21;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;-.5,-.866,0;1,-1.7321,0;1,0,0;1.5,-.866,0;0,-1.7321,0;1.4175,1.711,0;1.4567,4.3287,0;1.4418,3.3288,0;-.0894,3.8518,0;.2588,5.6198,0;1.6691,.7431,0;1.4418,3.3288,0;.4862,3.0341,0;2.0174,2.5111,0;.5104,4.6519,0;2.478,1.6235,0;-1.8646,4.2371,0;-1.5298,5.9365,0;-1.2066,4.9901,0;-.5,-2.5981,0;0,-3.4641,0;-1.5,-2.5981,0;-.25,.433,0;-1,-.866,0;1.25,-2.1651,0;.9738,1.4807,0;1.0942,2.0924,0;1.568,4.8162,0;1.9531,4.269,0;1.2452,3.7886,0;1.8785,3.5723,0;-.466,3.5228,0;-.456,4.1919,0;.3554,6.1103,0;.7586,5.6347,0;1.7731,.2541,0;1.2801,2.8557,0;2.9218,1.8538,0;2.0342,1.3932,0;2.7083,1.1797,0;-1.488,3.9081,0;-2.2411,4.566,0;-2.1935,3.8605,0;-2.003,5.7749,0;-1.0567,6.0981,0;-1.6914,6.4096,0;

Duplicates CHEMBL5187377_m1_s0_p0_t0;CHEMBL5221829_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187377_m1_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187377_m1_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187377_m1_s0_p0_t0.sdf

Formula	C₁₉H₂₄N₂O₂
MW	312.41
InChIKey	BUGYYTBPMSYXRD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	4.4746
PSA	52.9
MR	90.4505
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.47052
PM7_Total_Energy_ev	-3611.78604
PM7_Electronic_Energy_ev	-30183.16419
PM7_Dipole_Debye	5.83532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.771
PM7_LUMO_Energy_ev	-1.109
PM7_COSMO_Area_square_ang	319.59
PM7_COSMO_Volue_cubic_ang	382.44
PM7_Electron_Affinity_ev	1.109
PM7_Ionization_Energy_ev	8.771
PM7_Energy_Gap_ev	7.662
PM7_Global_Hardness_ev	3.831
PM7_Global_Softness_ev	0.26102845210127906
PM7_Chemical_Potential_ev	-4.94
PM7_Electronigativity_ev	4.94
PM7_Back_Donation_Energy_ev	-0.95775
PM7_Electrophilicity_ev	3.1850169668493864
OPENEYE_Name	(1~{R},3~{R},10~{R},12~{R},14~{R})-~{N},~{N},12-trimethyl-6-nitro-pentacyclo[10.3.1.0^{3,14}.0^{4,9}.0^{10,14}]hexadeca-4(9),5,7-trien-1-amine
SMILES	c1cc(cc2c1C3CC4(CC35C2CC(C5)(C4)N(C)C)C)[N+](=O)[O-]
Canonical_SMILES	CN([C@]12C[C@@H]3[C@@]4(C2)C[C@@](C1)(C)C[C@H]4c1c3cc(cc1)[N](=O)O)C
InChI	1/C19H24N2O2/c1-17-7-15-13-5-4-12(21(22)23)6-14(13)16-8-18(9-17,20(2)3)11-19(15,16)10-17/h4-6,15-16H,7-11H2,1-3H3
InChI_3D	1S/C19H25N2O2/c1-17-7-15-13-5-4-12(21(22)23)6-14(13)16-8-18(9-17,20(2)3)11-19(15,16)10-17/h4-6,15-16H,7-11H2,1-3H3,(H,22,23)/t15-,16-,17-,18+,19+/m0/s1
AuxInfo	1/0/N:17,18,19,2,1,3,7,8,11,9,10,6,4,5,12,13,15,16,14,20,21,22,23/E:(2,3)(22,23)/CRV:21.5/rA:47cCCCCCCCCCCCCCCCCCCCNN+O-OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;;;s4s7;s5s8;s9s10s12s13;s7s9s11;s8s10s11;s15;;;s16s18s19;s6;s21;d21;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;-.5,-.866,0;1,-1.7321,0;1,0,0;1.5,-.866,0;0,-1.7321,0;1.4175,1.711,0;1.4567,4.3287,0;1.4418,3.3288,0;-.0894,3.8518,0;.2588,5.6198,0;1.6691,.7431,0;1.4418,3.3288,0;.4862,3.0341,0;2.0174,2.5111,0;.5104,4.6519,0;2.478,1.6235,0;-1.8646,4.2371,0;-1.5298,5.9365,0;-1.2066,4.9901,0;-.5,-2.5981,0;0,-3.4641,0;-1.5,-2.5981,0;-.25,.433,0;-1,-.866,0;1.25,-2.1651,0;.9738,1.4807,0;1.0942,2.0924,0;1.568,4.8162,0;1.9531,4.269,0;1.2452,3.7886,0;1.8785,3.5723,0;-.466,3.5228,0;-.456,4.1919,0;.3554,6.1103,0;.7586,5.6347,0;1.7731,.2541,0;1.2801,2.8557,0;2.9218,1.8538,0;2.0342,1.3932,0;2.7083,1.1797,0;-1.488,3.9081,0;-2.2411,4.566,0;-2.1935,3.8605,0;-2.003,5.7749,0;-1.0567,6.0981,0;-1.6914,6.4096,0;
Duplicates	CHEMBL5187377_m1_s0_p0_t0;CHEMBL5221829_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187377_m1_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187377_m1_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187377_m1_s0_p0_t0.sdf