CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27776_p7 (7816)

Formula C₄₀H₅₀N₄O₃

MW 634.86

InChIKey ISDWYSGTYITCHG-RPDOHDHGNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 97

Number_Heavy_Atoms 47

Number_Rings 10

Number_Bonds 106

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 7

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.04

logP 6.4248

PSA 63.44

MR 198.142

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 273.08673

PM7_Total_Energy_ev -7204.07106

PM7_Electronic_Energy_ev -91005.84247

PM7_Dipole_Debye 10.62221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.474

PM7_LUMO_Energy_ev -4.995

PM7_COSMO_Area_square_ang 582.12

PM7_COSMO_Volue_cubic_ang 784.67

PM7_Electron_Affinity_ev 4.995

PM7_Ionization_Energy_ev 12.474

PM7_Energy_Gap_ev 7.479

PM7_Global_Hardness_ev 3.7395

PM7_Global_Softness_ev 0.26741542987030353

PM7_Chemical_Potential_ev -8.7345

PM7_Electronigativity_ev 8.7345

PM7_Back_Donation_Energy_ev -0.934875

PM7_Electrophilicity_ev 10.20076083032491

OPENEYE_Name methyl (2~{R})-2-[(2~{R},3~{E},5~{R},12~{b}~{S})-3-ethylidene-1,2,4,5,6,7,12,12~{b}-octahydroindolo[2,3-a]quinolizin-5-ium-2-yl]-2-[(1~{S},9~{S},12~{S},13~{S},14~{S},16~{S},19~{S},21~{S})-14-ethyl-10-oxa-8-aza-16-azoniahexacyclo[11.5.2.1^{1,8}.0^{2,7}.0^{16,19}.0^{12,21}]henicosa-2,4,6-trien-9-yl]acetate

SMILES c1ccc2c(c1)c3c([nH]2)C4CC(C(=CC)C[NH+]4CC3)C(C(=O)OC)C5N6c7ccccc7C89C6C(CO5)C1CC8[NH+](CC9)CC1CC

Canonical_SMILES CC[C@@H]1C[N@@H+]2CC[C@@]34[C@@H]2C[C@@H]1[C@@H]1CO[C@H](N([C@H]31)c1c4cccc1)[C@@H]([C@H]1C[C@@H]2[N@@H+](C/C/1=C/C)CCc1c2[nH]c2c1cccc2)C(=O)OC

InChI 1/C40H48N4O3/c1-4-23-21-43-17-15-40-30-11-7-9-13-32(30)44-37(40)29(27(23)19-34(40)43)22-47-38(44)35(39(45)46-3)28-18-33-36-26(14-16-42(33)20-24(28)5-2)25-10-6-8-12-31(25)41-36/h5-13,23,27-29,33-35,37-38,41H,4,14-22H2,1-3H3/p+2/fC40H50N4O3/h42-43H/q+2

InChI_3D 1S/C40H48N4O3/c1-4-23-21-43-17-15-40-30-11-7-9-13-32(30)44-37(40)29(27(23)19-34(40)43)22-47-38(44)35(39(45)46-3)28-18-33-36-26(14-16-42(33)20-24(28)5-2)25-10-6-8-12-31(25)41-36/h5-13,23,27-29,33-35,37-38,41H,4,14-22H2,1-3H3/p+2/b24-5-/t23-,27+,28+,29+,33+,34+,35-,37+,38+,40-/m1/s1

AuxInfo 1/1/N:37,36,38,39,16,1,2,3,4,5,6,7,8,18,20,23,24,21,22,19,25,26,31,15,9,11,29,28,30,10,12,13,27,32,40,14,33,34,17,35,41,43,44,42,45,47,46/F:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;d7s9;d8s10;d11;;w15;;s11;s15;;;;s18;s20;;;s14s21;s15s21;s22;s26s29;s25s29;s22;s30;;s10s20s32s33;s16;;;s31s37;s17s28s34;s12s14;s13s33s34;s19s23s27;s24s25s32;d17;s26s34;s17s38;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s33;s34;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s41;s43;s44;/rC:7.3441,-5.863,0;.0052,1.0136,0;6.9989,-4.906,0;;6.6925,-6.6339,0;.8807,1.5188,0;6.0011,-4.7309,0;.8705,-.5084,0;5.7003,-6.4576,0;1.7567,1.0048,0;4.0533,-7.0525,0;5.3518,-5.506,0;1.7515,-.0088,0;3.706,-6.1004,0;.7384,-5.5654,0;-.2453,-5.3852,0;1.0703,-2.8084,0;3.4031,-7.8267,0;1.0776,-6.5118,0;3.4964,2.0119,0;2.3784,-4.9809,0;5.2562,.9814,0;2.4055,-7.6505,0;4.377,2.5135,0;6.1226,1.5051,0;4.3665,-1.5302,0;2.7139,-5.9229,0;1.3936,-4.7978,0;5.2541,-.0244,0;4.3788,-.5212,0;6.1278,.4915,0;4.3856,1.4945,0;3.5068,-.015,0;2.6202,-1.5198,0;3.5136,.9935,0;-.8932,-6.1469,0;8.8328,.9872,0;-.638,-3.0938,0;7.8492,.807,0;2.0069,-3.1588,0;4.3598,-5.3176,0;2.6274,-.5143,0;2.0647,-6.6908,0;5.2575,2.0067,0;.9055,-1.822,0;3.4903,-2.0337,0;.2985,-3.4442,0;7.8363,-5.9514,0;-.4271,1.2648,0;7.3207,-4.5233,0;-.4343,-.2478,0;6.8624,-7.1042,0;.8825,2.0188,0;5.8298,-4.2612,0;.8673,-1.0084,0;-.4131,-4.9142,0;3.2319,-8.2965,0;3.836,-8.0769,0;.5848,-6.5962,0;1.0752,-7.0117,0;3.0048,1.9205,0;3.3246,2.4814,0;2.8715,-4.8978,0;2.3827,-4.4809,0;5.4303,1.4501,0;5.7482,.8924,0;1.9126,-7.7347,0;2.404,-8.1505,0;4.0569,2.8976,0;4.6988,2.8962,0;6.2934,1.9751,0;6.6153,1.4197,0;4.8596,-1.4477,0;4.535,-2.001,0;2.222,-5.8335,0;.9628,-4.5441,0;5.5046,-.4571,0;3.944,-.768,0;6.3027,.0231,0;4.3828,.9945,0;3.0755,.238,0;2.1285,-1.429,0;-.5123,-6.4709,0;-1.274,-5.823,0;-1.2171,-6.5278,0;8.7427,1.479,0;8.9229,.4954,0;9.3246,1.0773,0;-.8133,-3.5621,0;-.4628,-2.6255,0;-1.1063,-2.9186,0;7.759,1.2988,0;7.9393,.3151,0;2.4752,-3.334,0;4.1914,-4.8469,0;2.5566,-6.7804,0;5.5076,2.4396,0;

Duplicates ChEBI27776_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27776_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27776_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27776_p7.sdf

Formula	C₄₀H₅₀N₄O₃
MW	634.86
InChIKey	ISDWYSGTYITCHG-RPDOHDHGNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	97
Number_Heavy_Atoms	47
Number_Rings	10
Number_Bonds	106
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	7
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.04
logP	6.4248
PSA	63.44
MR	198.142
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	273.08673
PM7_Total_Energy_ev	-7204.07106
PM7_Electronic_Energy_ev	-91005.84247
PM7_Dipole_Debye	10.62221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.474
PM7_LUMO_Energy_ev	-4.995
PM7_COSMO_Area_square_ang	582.12
PM7_COSMO_Volue_cubic_ang	784.67
PM7_Electron_Affinity_ev	4.995
PM7_Ionization_Energy_ev	12.474
PM7_Energy_Gap_ev	7.479
PM7_Global_Hardness_ev	3.7395
PM7_Global_Softness_ev	0.26741542987030353
PM7_Chemical_Potential_ev	-8.7345
PM7_Electronigativity_ev	8.7345
PM7_Back_Donation_Energy_ev	-0.934875
PM7_Electrophilicity_ev	10.20076083032491
OPENEYE_Name	methyl (2~{R})-2-[(2~{R},3~{E},5~{R},12~{b}~{S})-3-ethylidene-1,2,4,5,6,7,12,12~{b}-octahydroindolo[2,3-a]quinolizin-5-ium-2-yl]-2-[(1~{S},9~{S},12~{S},13~{S},14~{S},16~{S},19~{S},21~{S})-14-ethyl-10-oxa-8-aza-16-azoniahexacyclo[11.5.2.1^{1,8}.0^{2,7}.0^{16,19}.0^{12,21}]henicosa-2,4,6-trien-9-yl]acetate
SMILES	c1ccc2c(c1)c3c([nH]2)C4CC(C(=CC)C[NH+]4CC3)C(C(=O)OC)C5N6c7ccccc7C89C6C(CO5)C1CC8[NH+](CC9)CC1CC
Canonical_SMILES	CC[C@@H]1C[N@@H+]2CC[C@@]34[C@@H]2C[C@@H]1[C@@H]1CO[C@H](N([C@H]31)c1c4cccc1)[C@@H]([C@H]1C[C@@H]2[N@@H+](C/C/1=C/C)CCc1c2[nH]c2c1cccc2)C(=O)OC
InChI	1/C40H48N4O3/c1-4-23-21-43-17-15-40-30-11-7-9-13-32(30)44-37(40)29(27(23)19-34(40)43)22-47-38(44)35(39(45)46-3)28-18-33-36-26(14-16-42(33)20-24(28)5-2)25-10-6-8-12-31(25)41-36/h5-13,23,27-29,33-35,37-38,41H,4,14-22H2,1-3H3/p+2/fC40H50N4O3/h42-43H/q+2
InChI_3D	1S/C40H48N4O3/c1-4-23-21-43-17-15-40-30-11-7-9-13-32(30)44-37(40)29(27(23)19-34(40)43)22-47-38(44)35(39(45)46-3)28-18-33-36-26(14-16-42(33)20-24(28)5-2)25-10-6-8-12-31(25)41-36/h5-13,23,27-29,33-35,37-38,41H,4,14-22H2,1-3H3/p+2/b24-5-/t23-,27+,28+,29+,33+,34+,35-,37+,38+,40-/m1/s1
AuxInfo	1/1/N:37,36,38,39,16,1,2,3,4,5,6,7,8,18,20,23,24,21,22,19,25,26,31,15,9,11,29,28,30,10,12,13,27,32,40,14,33,34,17,35,41,43,44,42,45,47,46/F:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;d7s9;d8s10;d11;;w15;;s11;s15;;;;s18;s20;;;s14s21;s15s21;s22;s26s29;s25s29;s22;s30;;s10s20s32s33;s16;;;s31s37;s17s28s34;s12s14;s13s33s34;s19s23s27;s24s25s32;d17;s26s34;s17s38;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s33;s34;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s41;s43;s44;/rC:7.3441,-5.863,0;.0052,1.0136,0;6.9989,-4.906,0;;6.6925,-6.6339,0;.8807,1.5188,0;6.0011,-4.7309,0;.8705,-.5084,0;5.7003,-6.4576,0;1.7567,1.0048,0;4.0533,-7.0525,0;5.3518,-5.506,0;1.7515,-.0088,0;3.706,-6.1004,0;.7384,-5.5654,0;-.2453,-5.3852,0;1.0703,-2.8084,0;3.4031,-7.8267,0;1.0776,-6.5118,0;3.4964,2.0119,0;2.3784,-4.9809,0;5.2562,.9814,0;2.4055,-7.6505,0;4.377,2.5135,0;6.1226,1.5051,0;4.3665,-1.5302,0;2.7139,-5.9229,0;1.3936,-4.7978,0;5.2541,-.0244,0;4.3788,-.5212,0;6.1278,.4915,0;4.3856,1.4945,0;3.5068,-.015,0;2.6202,-1.5198,0;3.5136,.9935,0;-.8932,-6.1469,0;8.8328,.9872,0;-.638,-3.0938,0;7.8492,.807,0;2.0069,-3.1588,0;4.3598,-5.3176,0;2.6274,-.5143,0;2.0647,-6.6908,0;5.2575,2.0067,0;.9055,-1.822,0;3.4903,-2.0337,0;.2985,-3.4442,0;7.8363,-5.9514,0;-.4271,1.2648,0;7.3207,-4.5233,0;-.4343,-.2478,0;6.8624,-7.1042,0;.8825,2.0188,0;5.8298,-4.2612,0;.8673,-1.0084,0;-.4131,-4.9142,0;3.2319,-8.2965,0;3.836,-8.0769,0;.5848,-6.5962,0;1.0752,-7.0117,0;3.0048,1.9205,0;3.3246,2.4814,0;2.8715,-4.8978,0;2.3827,-4.4809,0;5.4303,1.4501,0;5.7482,.8924,0;1.9126,-7.7347,0;2.404,-8.1505,0;4.0569,2.8976,0;4.6988,2.8962,0;6.2934,1.9751,0;6.6153,1.4197,0;4.8596,-1.4477,0;4.535,-2.001,0;2.222,-5.8335,0;.9628,-4.5441,0;5.5046,-.4571,0;3.944,-.768,0;6.3027,.0231,0;4.3828,.9945,0;3.0755,.238,0;2.1285,-1.429,0;-.5123,-6.4709,0;-1.274,-5.823,0;-1.2171,-6.5278,0;8.7427,1.479,0;8.9229,.4954,0;9.3246,1.0773,0;-.8133,-3.5621,0;-.4628,-2.6255,0;-1.1063,-2.9186,0;7.759,1.2988,0;7.9393,.3151,0;2.4752,-3.334,0;4.1914,-4.8469,0;2.5566,-6.7804,0;5.5076,2.4396,0;
Duplicates	ChEBI27776_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27776_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27776_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27776_p7.sdf