CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195484_m1 (2538207)

Formula C₄₀H₆₅N₂O₃

MW 621.97

InChIKey QDMSRFBGNOOHMZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 110

Number_Heavy_Atoms 45

Number_Rings 7

Number_Bonds 116

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 8.76

logP 8.2728

PSA 46.61

MR 193.726

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.62237

PM7_Total_Energy_ev -7044.293

PM7_Electronic_Energy_ev -95130.60698

PM7_Dipole_Debye 25.03948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.926

PM7_LUMO_Energy_ev -3.475

PM7_COSMO_Area_square_ang 567.23

PM7_COSMO_Volue_cubic_ang 822.47

PM7_Electron_Affinity_ev 3.475

PM7_Ionization_Energy_ev 10.926

PM7_Energy_Gap_ev 7.451

PM7_Global_Hardness_ev 3.7255

PM7_Global_Softness_ev 0.2684203462622467

PM7_Chemical_Potential_ev -7.2005

PM7_Electronigativity_ev 7.2005

PM7_Back_Donation_Energy_ev -0.931375

PM7_Electrophilicity_ev 6.958421721916522

OPENEYE_Name [(3~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},12~{a}~{S},14~{a}~{R},14~{b}~{R})-4,4,6~{a},6~{b},11,11,14~{b}-heptamethyl-8~{a}-(1-methyl-3-aza-1-azoniabicyclo[3.2.2]nonane-3-carbonyl)-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl] acetate

SMILES C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC(=O)C)C)C)C)C(=O)N6CC7CC[N+](C6)(CC7)C)(C)C

Canonical_SMILES CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)N1C[C@@H]2CC[N@@+](C1)(C)CC2)C)C

InChI 1/C40H65N2O3/c1-27(43)45-33-13-16-37(6)31(36(33,4)5)12-17-39(8)32(37)11-10-29-30-24-35(2,3)18-20-40(30,21-19-38(29,39)7)34(44)41-25-28-14-22-42(9,26-41)23-15-28/h10,28,30-33H,11-26H2,1-9H3/q+1

InChI_3D 1S/C40H65N2O3/c1-27(43)45-33-13-16-37(6)31(36(33,4)5)12-17-39(8)32(37)11-10-29-30-24-35(2,3)18-20-40(30,21-19-38(29,39)7)34(44)41-25-28-14-22-42(9,26-41)23-15-28/h10,28,30-33H,11-26H2,1-9H3/q+1/t28-,30-,31-,32+,33-,37-,38+,39+,40-,42+/m0/s1

AuxInfo 1/0/N:32,36,37,38,39,34,33,35,40,1,5,6,7,14,15,12,11,13,8,10,9,18,19,16,17,20,4,24,2,21,23,22,25,3,30,31,28,26,29,27,41,42,44,43,45/E:(2,3)(4,5)(14,15)(22,23)/CRV:42+1/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;s8;;s6;s7;s10;;;;;s14;s15;;s2s16;s5;s6;s14s15s17;s7;s2s8;s3s9s10s21;s12s22s23;s11s22s26;s13s16;s23s25;s4;s26;s28;s29;s30;s30;s31;s31;;s3s17s20;s18s19s20s40;d3;d4;s4s25;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;/rC:4.426,-.5988,0;3.416,-.6012,0;1,.0094,0;7.0335,5.1035,0;4.9316,.2775,0;3.3963,2.906,0;6.4235,2.9022,0;1.8734,.2736,0;1.3699,-.6179,0;1.3828,-2.3885,0;2.8953,2.0247,0;5.9213,2.0359,0;1.9043,-3.2681,0;-2.4852,.5367,0;-.8742,.5363,0;3.4301,-2.3673,0;-.4973,1.0167,0;-2.4781,-.5915,0;-.8685,-.5932,0;-.4794,-1.0284,0;2.9132,-1.4872,0;4.421,1.1598,0;4.4155,2.9044,0;-1.604,1.2537,0;5.9201,3.7768,0;2.9033,.2753,0;1.8891,-1.4979,0;4.9213,2.0356,0;3.407,1.1518,0;2.929,-3.2548,0;4.9151,3.7742,0;7.9732,5.4455,0;3.9033,.2791,0;3.9213,2.0315,0;1.657,1.1442,0;2.6455,-4.9817,0;4.5797,-3.8357,0;5.2147,5.4984,0;3.2692,4.3688,0;-1.7971,-2.2691,0;;-1.5837,-1.2921,0;1.4918,.88,0;6.2675,5.7464,0;6.8598,4.1187,0;4.6766,-1.0315,0;5.3148,-.0437,0;5.3144,.5991,0;3.4825,3.3985,0;2.9257,3.0751,0;6.806,2.5802,0;6.807,3.223,0;1.9581,.7664,0;1.4024,.4414,0;.9839,-.3001,0;.99,-.9428,0;.9971,-2.0703,0;1.003,-2.7137,0;2.5101,2.3435,0;2.5144,1.7007,0;5.8343,1.5435,0;6.391,1.8643,0;1.4366,-3.4448,0;1.9973,-3.7594,0;-2.9718,.4218,0;-2.706,.9853,0;-.6274,.9711,0;-.3904,.4099,0;3.8159,-2.6853,0;3.8105,-2.0428,0;-.5028,1.5167,0;-.0108,1.1321,0;-2.6915,-1.0437,0;-2.9663,-.4837,0;-.3855,-.464,0;-.6211,-1.0277,0;.0093,-1.1339,0;-.474,-1.5284,0;2.6594,-1.0564,0;4.921,1.1612,0;4.9155,2.9058,0;-1.7209,1.7398,0;5.8327,4.269,0;7.8022,5.9154,0;8.1442,4.9757,0;8.4431,5.6165,0;3.9052,-.2209,0;3.9014,.7791,0;4.4033,.281,0;3.9233,1.5315,0;3.9192,2.5315,0;3.4213,2.0295,0;1.6549,1.6442,0;1.6592,.6442,0;1.157,1.1421,0;3.1389,-5.0627,0;2.1521,-4.9007,0;2.5645,-5.4751,0;4.4138,-4.3073,0;4.7457,-3.364,0;5.0514,-4.0017,0;4.7221,5.584,0;5.7073,5.4127,0;5.3003,5.991,0;3.0993,3.8986,0;3.4391,4.8391,0;2.7989,4.5387,0;-1.3086,-2.3758,0;-1.9038,-2.7576,0;-2.2856,-2.1624,0;

Duplicates CHEMBL5195484_m1;CHEMBL5222467

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195484_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195484_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195484_m1.sdf

Formula	C₄₀H₆₅N₂O₃
MW	621.97
InChIKey	QDMSRFBGNOOHMZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	110
Number_Heavy_Atoms	45
Number_Rings	7
Number_Bonds	116
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	8.76
logP	8.2728
PSA	46.61
MR	193.726
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.62237
PM7_Total_Energy_ev	-7044.293
PM7_Electronic_Energy_ev	-95130.60698
PM7_Dipole_Debye	25.03948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.926
PM7_LUMO_Energy_ev	-3.475
PM7_COSMO_Area_square_ang	567.23
PM7_COSMO_Volue_cubic_ang	822.47
PM7_Electron_Affinity_ev	3.475
PM7_Ionization_Energy_ev	10.926
PM7_Energy_Gap_ev	7.451
PM7_Global_Hardness_ev	3.7255
PM7_Global_Softness_ev	0.2684203462622467
PM7_Chemical_Potential_ev	-7.2005
PM7_Electronigativity_ev	7.2005
PM7_Back_Donation_Energy_ev	-0.931375
PM7_Electrophilicity_ev	6.958421721916522
OPENEYE_Name	[(3~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},12~{a}~{S},14~{a}~{R},14~{b}~{R})-4,4,6~{a},6~{b},11,11,14~{b}-heptamethyl-8~{a}-(1-methyl-3-aza-1-azoniabicyclo[3.2.2]nonane-3-carbonyl)-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl] acetate
SMILES	C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC(=O)C)C)C)C)C(=O)N6CC7CC[N+](C6)(CC7)C)(C)C
Canonical_SMILES	CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)N1C[C@@H]2CC[N@@+](C1)(C)CC2)C)C
InChI	1/C40H65N2O3/c1-27(43)45-33-13-16-37(6)31(36(33,4)5)12-17-39(8)32(37)11-10-29-30-24-35(2,3)18-20-40(30,21-19-38(29,39)7)34(44)41-25-28-14-22-42(9,26-41)23-15-28/h10,28,30-33H,11-26H2,1-9H3/q+1
InChI_3D	1S/C40H65N2O3/c1-27(43)45-33-13-16-37(6)31(36(33,4)5)12-17-39(8)32(37)11-10-29-30-24-35(2,3)18-20-40(30,21-19-38(29,39)7)34(44)41-25-28-14-22-42(9,26-41)23-15-28/h10,28,30-33H,11-26H2,1-9H3/q+1/t28-,30-,31-,32+,33-,37-,38+,39+,40-,42+/m0/s1
AuxInfo	1/0/N:32,36,37,38,39,34,33,35,40,1,5,6,7,14,15,12,11,13,8,10,9,18,19,16,17,20,4,24,2,21,23,22,25,3,30,31,28,26,29,27,41,42,44,43,45/E:(2,3)(4,5)(14,15)(22,23)/CRV:42+1/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;s8;;s6;s7;s10;;;;;s14;s15;;s2s16;s5;s6;s14s15s17;s7;s2s8;s3s9s10s21;s12s22s23;s11s22s26;s13s16;s23s25;s4;s26;s28;s29;s30;s30;s31;s31;;s3s17s20;s18s19s20s40;d3;d4;s4s25;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;/rC:4.426,-.5988,0;3.416,-.6012,0;1,.0094,0;7.0335,5.1035,0;4.9316,.2775,0;3.3963,2.906,0;6.4235,2.9022,0;1.8734,.2736,0;1.3699,-.6179,0;1.3828,-2.3885,0;2.8953,2.0247,0;5.9213,2.0359,0;1.9043,-3.2681,0;-2.4852,.5367,0;-.8742,.5363,0;3.4301,-2.3673,0;-.4973,1.0167,0;-2.4781,-.5915,0;-.8685,-.5932,0;-.4794,-1.0284,0;2.9132,-1.4872,0;4.421,1.1598,0;4.4155,2.9044,0;-1.604,1.2537,0;5.9201,3.7768,0;2.9033,.2753,0;1.8891,-1.4979,0;4.9213,2.0356,0;3.407,1.1518,0;2.929,-3.2548,0;4.9151,3.7742,0;7.9732,5.4455,0;3.9033,.2791,0;3.9213,2.0315,0;1.657,1.1442,0;2.6455,-4.9817,0;4.5797,-3.8357,0;5.2147,5.4984,0;3.2692,4.3688,0;-1.7971,-2.2691,0;;-1.5837,-1.2921,0;1.4918,.88,0;6.2675,5.7464,0;6.8598,4.1187,0;4.6766,-1.0315,0;5.3148,-.0437,0;5.3144,.5991,0;3.4825,3.3985,0;2.9257,3.0751,0;6.806,2.5802,0;6.807,3.223,0;1.9581,.7664,0;1.4024,.4414,0;.9839,-.3001,0;.99,-.9428,0;.9971,-2.0703,0;1.003,-2.7137,0;2.5101,2.3435,0;2.5144,1.7007,0;5.8343,1.5435,0;6.391,1.8643,0;1.4366,-3.4448,0;1.9973,-3.7594,0;-2.9718,.4218,0;-2.706,.9853,0;-.6274,.9711,0;-.3904,.4099,0;3.8159,-2.6853,0;3.8105,-2.0428,0;-.5028,1.5167,0;-.0108,1.1321,0;-2.6915,-1.0437,0;-2.9663,-.4837,0;-.3855,-.464,0;-.6211,-1.0277,0;.0093,-1.1339,0;-.474,-1.5284,0;2.6594,-1.0564,0;4.921,1.1612,0;4.9155,2.9058,0;-1.7209,1.7398,0;5.8327,4.269,0;7.8022,5.9154,0;8.1442,4.9757,0;8.4431,5.6165,0;3.9052,-.2209,0;3.9014,.7791,0;4.4033,.281,0;3.9233,1.5315,0;3.9192,2.5315,0;3.4213,2.0295,0;1.6549,1.6442,0;1.6592,.6442,0;1.157,1.1421,0;3.1389,-5.0627,0;2.1521,-4.9007,0;2.5645,-5.4751,0;4.4138,-4.3073,0;4.7457,-3.364,0;5.0514,-4.0017,0;4.7221,5.584,0;5.7073,5.4127,0;5.3003,5.991,0;3.0993,3.8986,0;3.4391,4.8391,0;2.7989,4.5387,0;-1.3086,-2.3758,0;-1.9038,-2.7576,0;-2.2856,-2.1624,0;
Duplicates	CHEMBL5195484_m1;CHEMBL5222467
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195484_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195484_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195484_m1.sdf