CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190312_p7 (2532513)

Formula C₃₉H₆₃N₂O₃

MW 607.94

InChIKey ZNQNTIPSQDFBDC-QGFIPHINNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 107

Number_Heavy_Atoms 44

Number_Rings 7

Number_Bonds 113

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 8.03

logP 8.1164

PSA 51.05

MR 188.825

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.39312

PM7_Total_Energy_ev -6894.07991

PM7_Electronic_Energy_ev -91030.10298

PM7_Dipole_Debye 29.89198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.788

PM7_LUMO_Energy_ev -3.67

PM7_COSMO_Area_square_ang 558.42

PM7_COSMO_Volue_cubic_ang 801.25

PM7_Electron_Affinity_ev 3.67

PM7_Ionization_Energy_ev 10.788

PM7_Energy_Gap_ev 7.118

PM7_Global_Hardness_ev 3.559

PM7_Global_Softness_ev 0.2809778027535825

PM7_Chemical_Potential_ev -7.229

PM7_Electronigativity_ev 7.229

PM7_Back_Donation_Energy_ev -0.88975

PM7_Electrophilicity_ev 7.3417309637538635

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})-8~{a}-(4-aza-1-azoniabicyclo[3.2.2]nonane-4-carbonyl)-4,4,6~{a},6~{b},11,11,14~{b}-heptamethyl-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)N6CC[NH+]7CCC6CC7)(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)N1CC[N@H+]2CC[C@@H]1CC2)C)C

InChI 1/C39H62N2O3/c1-26(42)44-32-12-15-36(6)30(35(32,4)5)11-16-38(8)31(36)10-9-28-29-25-34(2,3)17-19-39(29,20-18-37(28,38)7)33(43)41-24-23-40-21-13-27(41)14-22-40/h9,27,29-32H,10-25H2,1-8H3/p+1/fC39H63N2O3/h40H/q+1

InChI_3D 1S/C39H62N2O3/c1-26(42)44-32-12-15-36(6)30(35(32,4)5)11-16-38(8)31(36)10-9-28-29-25-34(2,3)17-19-39(29,20-18-37(28,38)7)33(43)41-24-23-40-21-13-27(41)14-22-40/h9,27,29-32H,10-25H2,1-8H3/p+1/t29-,30-,31+,32-,36-,37+,38+,39-/m0/s1

AuxInfo 1/1/N:32,36,37,38,39,34,33,35,1,5,6,7,14,15,12,11,13,8,10,9,17,18,20,19,16,4,24,2,21,23,22,25,3,30,31,28,26,29,27,41,40,43,42,44/E:(2,3)(4,5)(13,14)(21,22)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;s8;;s6;s7;s10;;;;s14;s15;;s19;s2s16;s5;s6;s14s15;s7;s2s8;s3s9s10s21;s12s22s23;s11s22s26;s13s16;s23s25;s4;s26;s28;s29;s30;s30;s31;s31;s3s19s24;s17s18s20;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;s41;/rC:2.8114,-4.0481,0;2.1673,-3.2701,0;.1529,-1.8031,0;.3485,-10.4053,0;2.461,-4.9972,0;-.5416,-5.4978,0;1.3972,-7.8227,0;.5083,-2.6436,0;.8717,-1.6865,0;2.2412,-.564,0;-.1844,-4.549,0;1.7421,-6.8826,0;3.2509,-.4025,0;-2.4781,-.5915,0;-.8685,-.5932,0;3.5341,-2.1516,0;-2.4852,.5367,0;-.8742,.5363,0;;-.4973,1.0167,0;2.5269,-2.317,0;1.4561,-5.1689,0;.1115,-6.2804,0;-1.5837,-1.2921,0;.403,-7.995,0;1.1656,-3.4365,0;1.8803,-1.5228,0;1.1028,-6.1136,0;.8139,-4.3843,0;3.8959,-1.1987,0;-.2378,-7.2207,0;.6865,-11.3464,0;1.8021,-4.2077,0;.755,-7.0511,0;.461,-5.3199,0;5.0423,.1235,0;5.3982,-2.0963,0;-1.3717,-8.5536,0;-1.7475,-6.3356,0;-.4794,-1.0284,0;-1.604,1.2537,0;-.2019,-2.7381,0;-.6356,-10.2274,0;.9945,-9.642,0;3.3043,-3.9641,0;2.953,-5.0864,0;2.4585,-5.4972,0;-.8651,-5.879,0;-.9725,-5.2442,0;1.8894,-7.9108,0;1.3958,-8.3227,0;.1836,-3.0239,0;.0781,-2.3888,0;.3805,-1.5929,0;.8785,-1.1865,0;1.7499,-.471,0;2.2483,-.0641,0;-.6759,-4.4568,0;-.1789,-4.049,0;2.065,-6.5008,0;2.1743,-7.134,0;3.0876,.0701,0;3.6881,-.1598,0;-2.6915,-1.0437,0;-2.9663,-.4837,0;-.3855,-.464,0;-.6211,-1.0277,0;4.0253,-2.2448,0;3.5279,-2.6515,0;-2.9718,.4218,0;-2.706,.9853,0;-.6274,.9711,0;-.3904,.4099,0;.3883,.315,0;.3941,-.3077,0;-.5028,1.5167,0;-.0108,1.1321,0;2.0334,-2.3973,0;1.7748,-5.5542,0;.4301,-6.6657,0;-1.6904,-1.7806,0;-.0314,-8.2426,0;.2159,-11.5154,0;1.1571,-11.1774,0;.8555,-11.817,0;2.1877,-3.8894,0;1.4165,-4.526,0;2.1204,-4.5933,0;1.2238,-7.225,0;.2862,-6.8772,0;.5811,-7.5199,0;.9288,-5.4964,0;-.0068,-5.1435,0;.2846,-5.7877,0;4.6645,.4511,0;5.4201,-.204,0;5.3698,.5013,0;5.1417,-2.5256,0;5.6547,-1.6671,0;5.8274,-2.3528,0;-.9908,-8.8776,0;-1.7525,-8.2297,0;-1.6957,-8.9345,0;-2.0004,-6.7669,0;-1.4946,-5.9043,0;-2.1788,-6.0827,0;-1.7209,1.7398,0;

Duplicates CHEMBL5190312_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190312_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190312_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190312_p7.sdf

Formula	C₃₉H₆₃N₂O₃
MW	607.94
InChIKey	ZNQNTIPSQDFBDC-QGFIPHINNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	107
Number_Heavy_Atoms	44
Number_Rings	7
Number_Bonds	113
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	8.03
logP	8.1164
PSA	51.05
MR	188.825
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.39312
PM7_Total_Energy_ev	-6894.07991
PM7_Electronic_Energy_ev	-91030.10298
PM7_Dipole_Debye	29.89198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.788
PM7_LUMO_Energy_ev	-3.67
PM7_COSMO_Area_square_ang	558.42
PM7_COSMO_Volue_cubic_ang	801.25
PM7_Electron_Affinity_ev	3.67
PM7_Ionization_Energy_ev	10.788
PM7_Energy_Gap_ev	7.118
PM7_Global_Hardness_ev	3.559
PM7_Global_Softness_ev	0.2809778027535825
PM7_Chemical_Potential_ev	-7.229
PM7_Electronigativity_ev	7.229
PM7_Back_Donation_Energy_ev	-0.88975
PM7_Electrophilicity_ev	7.3417309637538635
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})-8~{a}-(4-aza-1-azoniabicyclo[3.2.2]nonane-4-carbonyl)-4,4,6~{a},6~{b},11,11,14~{b}-heptamethyl-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)N6CC[NH+]7CCC6CC7)(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)N1CC[N@H+]2CC[C@@H]1CC2)C)C
InChI	1/C39H62N2O3/c1-26(42)44-32-12-15-36(6)30(35(32,4)5)11-16-38(8)31(36)10-9-28-29-25-34(2,3)17-19-39(29,20-18-37(28,38)7)33(43)41-24-23-40-21-13-27(41)14-22-40/h9,27,29-32H,10-25H2,1-8H3/p+1/fC39H63N2O3/h40H/q+1
InChI_3D	1S/C39H62N2O3/c1-26(42)44-32-12-15-36(6)30(35(32,4)5)11-16-38(8)31(36)10-9-28-29-25-34(2,3)17-19-39(29,20-18-37(28,38)7)33(43)41-24-23-40-21-13-27(41)14-22-40/h9,27,29-32H,10-25H2,1-8H3/p+1/t29-,30-,31+,32-,36-,37+,38+,39-/m0/s1
AuxInfo	1/1/N:32,36,37,38,39,34,33,35,1,5,6,7,14,15,12,11,13,8,10,9,17,18,20,19,16,4,24,2,21,23,22,25,3,30,31,28,26,29,27,41,40,43,42,44/E:(2,3)(4,5)(13,14)(21,22)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;s8;;s6;s7;s10;;;;s14;s15;;s19;s2s16;s5;s6;s14s15;s7;s2s8;s3s9s10s21;s12s22s23;s11s22s26;s13s16;s23s25;s4;s26;s28;s29;s30;s30;s31;s31;s3s19s24;s17s18s20;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;s41;/rC:2.8114,-4.0481,0;2.1673,-3.2701,0;.1529,-1.8031,0;.3485,-10.4053,0;2.461,-4.9972,0;-.5416,-5.4978,0;1.3972,-7.8227,0;.5083,-2.6436,0;.8717,-1.6865,0;2.2412,-.564,0;-.1844,-4.549,0;1.7421,-6.8826,0;3.2509,-.4025,0;-2.4781,-.5915,0;-.8685,-.5932,0;3.5341,-2.1516,0;-2.4852,.5367,0;-.8742,.5363,0;;-.4973,1.0167,0;2.5269,-2.317,0;1.4561,-5.1689,0;.1115,-6.2804,0;-1.5837,-1.2921,0;.403,-7.995,0;1.1656,-3.4365,0;1.8803,-1.5228,0;1.1028,-6.1136,0;.8139,-4.3843,0;3.8959,-1.1987,0;-.2378,-7.2207,0;.6865,-11.3464,0;1.8021,-4.2077,0;.755,-7.0511,0;.461,-5.3199,0;5.0423,.1235,0;5.3982,-2.0963,0;-1.3717,-8.5536,0;-1.7475,-6.3356,0;-.4794,-1.0284,0;-1.604,1.2537,0;-.2019,-2.7381,0;-.6356,-10.2274,0;.9945,-9.642,0;3.3043,-3.9641,0;2.953,-5.0864,0;2.4585,-5.4972,0;-.8651,-5.879,0;-.9725,-5.2442,0;1.8894,-7.9108,0;1.3958,-8.3227,0;.1836,-3.0239,0;.0781,-2.3888,0;.3805,-1.5929,0;.8785,-1.1865,0;1.7499,-.471,0;2.2483,-.0641,0;-.6759,-4.4568,0;-.1789,-4.049,0;2.065,-6.5008,0;2.1743,-7.134,0;3.0876,.0701,0;3.6881,-.1598,0;-2.6915,-1.0437,0;-2.9663,-.4837,0;-.3855,-.464,0;-.6211,-1.0277,0;4.0253,-2.2448,0;3.5279,-2.6515,0;-2.9718,.4218,0;-2.706,.9853,0;-.6274,.9711,0;-.3904,.4099,0;.3883,.315,0;.3941,-.3077,0;-.5028,1.5167,0;-.0108,1.1321,0;2.0334,-2.3973,0;1.7748,-5.5542,0;.4301,-6.6657,0;-1.6904,-1.7806,0;-.0314,-8.2426,0;.2159,-11.5154,0;1.1571,-11.1774,0;.8555,-11.817,0;2.1877,-3.8894,0;1.4165,-4.526,0;2.1204,-4.5933,0;1.2238,-7.225,0;.2862,-6.8772,0;.5811,-7.5199,0;.9288,-5.4964,0;-.0068,-5.1435,0;.2846,-5.7877,0;4.6645,.4511,0;5.4201,-.204,0;5.3698,.5013,0;5.1417,-2.5256,0;5.6547,-1.6671,0;5.8274,-2.3528,0;-.9908,-8.8776,0;-1.7525,-8.2297,0;-1.6957,-8.9345,0;-2.0004,-6.7669,0;-1.4946,-5.9043,0;-2.1788,-6.0827,0;-1.7209,1.7398,0;
Duplicates	CHEMBL5190312_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190312_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190312_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190312_p7.sdf