CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101604_s0_p7 (1707)

Formula C₂₇H₃₅N₂O

MW 403.59

InChIKey WBABSZHKMKONHN-IPCCMVFHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 4

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 1

XLogP3 0

XLogP 5.02

logP 5.2013

PSA 24.75

MR 127.721

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.68785

PM7_Total_Energy_ev -4449.81856

PM7_Electronic_Energy_ev -44449.80444

PM7_Dipole_Debye 15.81515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.461

PM7_LUMO_Energy_ev -3.219

PM7_COSMO_Area_square_ang 419.34

PM7_COSMO_Volue_cubic_ang 537.86

PM7_Electron_Affinity_ev 3.219

PM7_Ionization_Energy_ev 11.461

PM7_Energy_Gap_ev 8.242

PM7_Global_Hardness_ev 4.121

PM7_Global_Softness_ev 0.2426595486532395

PM7_Chemical_Potential_ev -7.34

PM7_Electronigativity_ev 7.34

PM7_Back_Donation_Energy_ev -1.03025

PM7_Electrophilicity_ev 6.536714389711235

OPENEYE_Name (2~{R},3~{R})-~{N}-methyl-2,3-diphenyl-~{N}-[(1~{S},2~{S})-2-pyrrolidin-1-ium-1-ylcyclohexyl]cyclopropanecarboxamide

SMILES c1ccc(cc1)C2C(C2C(=O)N(C3CCCCC3[NH+]4CCCC4)C)c5ccccc5

Canonical_SMILES O=C([C@@H]1[C@@H]([C@H]1c1ccccc1)c1ccccc1)N([C@H]1CCCC[C@@H]1[NH+]1CCCC1)C

InChI 1/C27H34N2O/c1-28(22-16-8-9-17-23(22)29-18-10-11-19-29)27(30)26-24(20-12-4-2-5-13-20)25(26)21-14-6-3-7-15-21/h2-7,12-15,22-26H,8-11,16-19H2,1H3/p+1/fC27H35N2O/h29H/q+1

InChI_3D 1S/C27H34N2O/c1-28(22-16-8-9-17-23(22)29-18-10-11-19-29)27(30)26-24(20-12-4-2-5-13-20)25(26)21-14-6-3-7-15-21/h2-7,12-15,22-26H,8-11,16-19H2,1H3/p+1/t22-,23-,24+,25+/m0/s1

AuxInfo 1/1/N:27,1,2,3,4,5,6,15,14,16,17,7,8,9,10,19,18,20,21,11,12,26,25,22,23,24,13,29,28,30/E:(2,3)(4,5,6,7)(10,11)(12,13,14,15)(18,19)(20,21)(24,25)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;;s16;s14;s15;s16;s17;s11;s12s22;s13s22s23;s18;s19s25;;s20s21s25;s13s26s27;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;/rC:4.2567,9.5069,0;6.5521,2.688,0;3.2796,9.294,0;4.9339,8.7712,0;6.8552,3.641,0;5.5765,2.4683,0;2.9767,8.3355,0;4.631,7.8127,0;6.1757,4.3818,0;4.8971,3.2091,0;3.6509,7.59,0;5.1932,4.1696,0;2.1894,4.7045,0;-1.6015,4.3064,0;-.7582,4.8439,0;;1.0015,0,0;-1.5634,3.307,0;.1322,4.3774,0;-.3065,.9518,0;1.3133,.9518,0;3.1235,5.9213,0;4.0104,5.4593,0;3.1658,4.9203,0;-.673,2.8406,0;.1793,3.3734,0;2.5632,3.0133,0;.5008,1.5426,0;1.8881,3.751,0;1.5143,5.4423,0;4.4073,9.9837,0;6.89,2.3195,0;2.9425,9.6633,0;5.422,8.8798,0;7.3434,3.7487,0;5.427,1.9911,0;2.4881,8.229,0;4.9697,7.4448,0;6.3273,4.8583,0;4.4093,3.0992,0;-2.09,4.1999,0;-1.7921,4.7686,0;-1.0958,5.2128,0;-.4532,5.2401,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-1.7155,2.8307,0;-2.0588,3.3746,0;.2828,4.8542,0;.628,4.3128,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;2.6279,5.9871,0;4.3148,5.856,0;3.3572,4.4584,0;-.9792,2.4453,0;.3685,2.9106,0;2.1943,2.6758,0;2.932,3.3509,0;2.9007,2.6444,0;.835,1.9145,0;

Duplicates CHEMBL101604_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101604_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101604_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101604_s0_p7.sdf

Formula	C₂₇H₃₅N₂O
MW	403.59
InChIKey	WBABSZHKMKONHN-IPCCMVFHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	4
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	1
XLogP3	0
XLogP	5.02
logP	5.2013
PSA	24.75
MR	127.721
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.68785
PM7_Total_Energy_ev	-4449.81856
PM7_Electronic_Energy_ev	-44449.80444
PM7_Dipole_Debye	15.81515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.461
PM7_LUMO_Energy_ev	-3.219
PM7_COSMO_Area_square_ang	419.34
PM7_COSMO_Volue_cubic_ang	537.86
PM7_Electron_Affinity_ev	3.219
PM7_Ionization_Energy_ev	11.461
PM7_Energy_Gap_ev	8.242
PM7_Global_Hardness_ev	4.121
PM7_Global_Softness_ev	0.2426595486532395
PM7_Chemical_Potential_ev	-7.34
PM7_Electronigativity_ev	7.34
PM7_Back_Donation_Energy_ev	-1.03025
PM7_Electrophilicity_ev	6.536714389711235
OPENEYE_Name	(2~{R},3~{R})-~{N}-methyl-2,3-diphenyl-~{N}-[(1~{S},2~{S})-2-pyrrolidin-1-ium-1-ylcyclohexyl]cyclopropanecarboxamide
SMILES	c1ccc(cc1)C2C(C2C(=O)N(C3CCCCC3[NH+]4CCCC4)C)c5ccccc5
Canonical_SMILES	O=C([C@@H]1[C@@H]([C@H]1c1ccccc1)c1ccccc1)N([C@H]1CCCC[C@@H]1[NH+]1CCCC1)C
InChI	1/C27H34N2O/c1-28(22-16-8-9-17-23(22)29-18-10-11-19-29)27(30)26-24(20-12-4-2-5-13-20)25(26)21-14-6-3-7-15-21/h2-7,12-15,22-26H,8-11,16-19H2,1H3/p+1/fC27H35N2O/h29H/q+1
InChI_3D	1S/C27H34N2O/c1-28(22-16-8-9-17-23(22)29-18-10-11-19-29)27(30)26-24(20-12-4-2-5-13-20)25(26)21-14-6-3-7-15-21/h2-7,12-15,22-26H,8-11,16-19H2,1H3/p+1/t22-,23-,24+,25+/m0/s1
AuxInfo	1/1/N:27,1,2,3,4,5,6,15,14,16,17,7,8,9,10,19,18,20,21,11,12,26,25,22,23,24,13,29,28,30/E:(2,3)(4,5,6,7)(10,11)(12,13,14,15)(18,19)(20,21)(24,25)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;;s16;s14;s15;s16;s17;s11;s12s22;s13s22s23;s18;s19s25;;s20s21s25;s13s26s27;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;/rC:4.2567,9.5069,0;6.5521,2.688,0;3.2796,9.294,0;4.9339,8.7712,0;6.8552,3.641,0;5.5765,2.4683,0;2.9767,8.3355,0;4.631,7.8127,0;6.1757,4.3818,0;4.8971,3.2091,0;3.6509,7.59,0;5.1932,4.1696,0;2.1894,4.7045,0;-1.6015,4.3064,0;-.7582,4.8439,0;;1.0015,0,0;-1.5634,3.307,0;.1322,4.3774,0;-.3065,.9518,0;1.3133,.9518,0;3.1235,5.9213,0;4.0104,5.4593,0;3.1658,4.9203,0;-.673,2.8406,0;.1793,3.3734,0;2.5632,3.0133,0;.5008,1.5426,0;1.8881,3.751,0;1.5143,5.4423,0;4.4073,9.9837,0;6.89,2.3195,0;2.9425,9.6633,0;5.422,8.8798,0;7.3434,3.7487,0;5.427,1.9911,0;2.4881,8.229,0;4.9697,7.4448,0;6.3273,4.8583,0;4.4093,3.0992,0;-2.09,4.1999,0;-1.7921,4.7686,0;-1.0958,5.2128,0;-.4532,5.2401,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-1.7155,2.8307,0;-2.0588,3.3746,0;.2828,4.8542,0;.628,4.3128,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;2.6279,5.9871,0;4.3148,5.856,0;3.3572,4.4584,0;-.9792,2.4453,0;.3685,2.9106,0;2.1943,2.6758,0;2.932,3.3509,0;2.9007,2.6444,0;.835,1.9145,0;
Duplicates	CHEMBL101604_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101604_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101604_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101604_s0_p7.sdf