CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100561_p7 (581)

Formula C₁₇H₂₇N₂O

MW 275.41

InChIKey NMRSWXVEITZBIQ-HKSVJRCLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 0.9572

PSA 24.75

MR 84.4967

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.51202

PM7_Total_Energy_ev -3113.78835

PM7_Electronic_Energy_ev -25799.01458

PM7_Dipole_Debye 8.02991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.35

PM7_LUMO_Energy_ev -3.145

PM7_COSMO_Area_square_ang 313.32

PM7_COSMO_Volue_cubic_ang 385.27

PM7_Electron_Affinity_ev 3.145

PM7_Ionization_Energy_ev 12.35

PM7_Energy_Gap_ev 9.205

PM7_Global_Hardness_ev 4.6025

PM7_Global_Softness_ev 0.21727322107550245

PM7_Chemical_Potential_ev -7.7475

PM7_Electronigativity_ev 7.7475

PM7_Back_Donation_Energy_ev -1.150625

PM7_Electrophilicity_ev 6.520777430744161

OPENEYE_Name [(1~{R},2~{S})-2-(diethylcarbamoyl)-2-phenyl-cyclopropyl]methyl-dimethyl-ammonium

SMILES c1ccc(cc1)C2(CC2C[NH+](C)C)C(=O)N(CC)CC

Canonical_SMILES CCN(C(=O)[C@]1(C[C@H]1C[NH+](C)C)c1ccccc1)CC

InChI 1/C17H26N2O/c1-5-19(6-2)16(20)17(12-15(17)13-18(3)4)14-10-8-7-9-11-14/h7-11,15H,5-6,12-13H2,1-4H3/p+1/fC17H27N2O/h18H/q+1

InChI_3D 1S/C17H26N2O/c1-5-19(6-2)16(20)17(12-15(17)13-18(3)4)14-10-8-7-9-11-14/h7-11,15H,5-6,12-13H2,1-4H3/p+1/t15-,17+/m0/s1

AuxInfo 1/1/N:11,12,13,14,16,17,1,2,3,4,5,8,15,6,9,7,10,19,18,20/E:(1,2)(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s6s7s8s9;;;;;s9;s11;s12;s7s16s17;s13s14s15;d7;s1;s2;s3;s4;s5;s8;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7232,3.3155,0;-.344,3.9514,0;-.9865,3.1851,0;0,3.0104,0;4.0339,4.6042,0;.7778,5.7866,0;-3.2186,3.3191,0;-3.5846,4.6851,0;-1.8526,3.6851,0;3.0492,4.4298,0;1.4212,5.0211,0;2.0645,4.2555,0;-2.7186,4.1851,0;2.3665,2.55,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.6657,4.3342,0;.0887,4.2018,0;-1.1577,2.7153,0;3.9467,5.0965,0;4.1211,4.1119,0;4.5262,4.6914,0;1.1606,6.1083,0;.4562,6.1694,0;.3951,5.465,0;-3.6516,3.5691,0;-2.7856,3.0691,0;-3.4686,2.8861,0;-3.8346,4.2521,0;-3.3346,5.1181,0;-4.0176,4.9351,0;-2.1026,3.2521,0;-1.6026,4.1181,0;3.1364,3.9375,0;2.962,4.9222,0;1.804,5.3427,0;1.0384,4.6994,0;-2.4686,4.6181,0;

Duplicates CHEMBL100561_p7;CHEMBL257048_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100561_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100561_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100561_p7.sdf

Formula	C₁₇H₂₇N₂O
MW	275.41
InChIKey	NMRSWXVEITZBIQ-HKSVJRCLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	0.9572
PSA	24.75
MR	84.4967
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.51202
PM7_Total_Energy_ev	-3113.78835
PM7_Electronic_Energy_ev	-25799.01458
PM7_Dipole_Debye	8.02991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.35
PM7_LUMO_Energy_ev	-3.145
PM7_COSMO_Area_square_ang	313.32
PM7_COSMO_Volue_cubic_ang	385.27
PM7_Electron_Affinity_ev	3.145
PM7_Ionization_Energy_ev	12.35
PM7_Energy_Gap_ev	9.205
PM7_Global_Hardness_ev	4.6025
PM7_Global_Softness_ev	0.21727322107550245
PM7_Chemical_Potential_ev	-7.7475
PM7_Electronigativity_ev	7.7475
PM7_Back_Donation_Energy_ev	-1.150625
PM7_Electrophilicity_ev	6.520777430744161
OPENEYE_Name	[(1~{R},2~{S})-2-(diethylcarbamoyl)-2-phenyl-cyclopropyl]methyl-dimethyl-ammonium
SMILES	c1ccc(cc1)C2(CC2C[NH+](C)C)C(=O)N(CC)CC
Canonical_SMILES	CCN(C(=O)[C@]1(C[C@H]1C[NH+](C)C)c1ccccc1)CC
InChI	1/C17H26N2O/c1-5-19(6-2)16(20)17(12-15(17)13-18(3)4)14-10-8-7-9-11-14/h7-11,15H,5-6,12-13H2,1-4H3/p+1/fC17H27N2O/h18H/q+1
InChI_3D	1S/C17H26N2O/c1-5-19(6-2)16(20)17(12-15(17)13-18(3)4)14-10-8-7-9-11-14/h7-11,15H,5-6,12-13H2,1-4H3/p+1/t15-,17+/m0/s1
AuxInfo	1/1/N:11,12,13,14,16,17,1,2,3,4,5,8,15,6,9,7,10,19,18,20/E:(1,2)(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s6s7s8s9;;;;;s9;s11;s12;s7s16s17;s13s14s15;d7;s1;s2;s3;s4;s5;s8;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7232,3.3155,0;-.344,3.9514,0;-.9865,3.1851,0;0,3.0104,0;4.0339,4.6042,0;.7778,5.7866,0;-3.2186,3.3191,0;-3.5846,4.6851,0;-1.8526,3.6851,0;3.0492,4.4298,0;1.4212,5.0211,0;2.0645,4.2555,0;-2.7186,4.1851,0;2.3665,2.55,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.6657,4.3342,0;.0887,4.2018,0;-1.1577,2.7153,0;3.9467,5.0965,0;4.1211,4.1119,0;4.5262,4.6914,0;1.1606,6.1083,0;.4562,6.1694,0;.3951,5.465,0;-3.6516,3.5691,0;-2.7856,3.0691,0;-3.4686,2.8861,0;-3.8346,4.2521,0;-3.3346,5.1181,0;-4.0176,4.9351,0;-2.1026,3.2521,0;-1.6026,4.1181,0;3.1364,3.9375,0;2.962,4.9222,0;1.804,5.3427,0;1.0384,4.6994,0;-2.4686,4.6181,0;
Duplicates	CHEMBL100561_p7;CHEMBL257048_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100561_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100561_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100561_p7.sdf