CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36374_p7 (11803)

Formula C₂₇H₄₄N

MW 382.65

InChIKey INQCTYQIXKBOAE-RCFXOKIANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.49

logP 7.4428

PSA 16.61

MR 127.804

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.52376

PM7_Total_Energy_ev -4091.94445

PM7_Electronic_Energy_ev -41804.50462

PM7_Dipole_Debye 20.95422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.795

PM7_LUMO_Energy_ev -3.289

PM7_COSMO_Area_square_ang 423.3

PM7_COSMO_Volue_cubic_ang 531.78

PM7_Electron_Affinity_ev 3.289

PM7_Ionization_Energy_ev 10.795

PM7_Energy_Gap_ev 7.506

PM7_Global_Hardness_ev 3.753

PM7_Global_Softness_ev 0.2664535038635758

PM7_Chemical_Potential_ev -7.042

PM7_Electronigativity_ev 7.042

PM7_Back_Donation_Energy_ev -0.93825

PM7_Electrophilicity_ev 6.606683186783906

OPENEYE_Name (2~{R},5~{S})-2-[(1~{S})-1-[(6~{a}~{S},6~{b}~{S},9~{S},11~{a}~{S},11~{b}~{R})-10,11~{b}-dimethyl-1,2,3,4,6,6~{a},6~{b},7,8,9,11,11~{a}-dodecahydrobenzo[a]fluoren-9-yl]ethyl]-5-methyl-piperidin-1-ium

SMILES C1=C2CCCCC2(C3CC4=C(C(CCC4C3C1)C(C5CCC(C[NH2+]5)C)C)C)C

Canonical_SMILES C[C@H]1CC[C@@H]([NH2+]C1)[C@H]([C@@H]1CC[C@@H]2C(=C1C)C[C@H]1[C@H]2CC=C2[C@]1(C)CCCC2)C

InChI 1/C27H43N/c1-17-8-13-26(28-16-17)19(3)21-11-12-22-23-10-9-20-7-5-6-14-27(20,4)25(23)15-24(22)18(21)2/h9,17,19,21-23,25-26,28H,5-8,10-16H2,1-4H3/p+1/fC27H44N/h28H/q+1

InChI_3D 1S/C27H43N/c1-17-8-13-26(28-16-17)19(3)21-11-12-22-23-10-9-20-7-5-6-14-27(20,4)25(23)15-24(22)18(21)2/h9,17,19,21-23,25-26,28H,5-8,10-16H2,1-4H3/p+1/t17-,19-,21+,22-,23-,25-,26+,27-/m0/s1

AuxInfo 1/1/N:24,23,26,25,8,9,6,12,1,5,11,10,13,14,7,15,20,4,27,2,17,16,18,3,19,21,22,28/F:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s6;s8;;s10;;s12;s9;;s3s10;s4s11;s5s16;s7s18;s12s15;s13;s2s14s19;s4;s20;s22;;s17s21s26;s15s21;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;s28;/rC:-8.8967,-1.8727,0;-9.2409,-.9143,0;-5.9581,.2823,0;-5.3115,1.0596,0;-7.8984,-2.0454,0;-10.2286,-.7388,0;-6.9507,.4671,0;-10.5713,.2064,0;-9.9187,.9763,0;-4.6133,-.8409,0;-3.9645,-.0676,0;;-.8675,.4975,0;-8.9333,.7968,0;.8675,1.5027,0;-5.6062,-.6681,0;-4.3131,.8882,0;-7.251,-1.2689,0;-7.6017,-.3181,0;.8675,.4975,0;-.8675,1.5027,0;-8.5945,-.1441,0;-5.6576,1.9978,0;2.5912,.7997,0;-9.579,.0313,0;-2.7659,2.1799,0;-2.5903,1.1954,0;0,2.0104,0;-9.2183,-2.2556,0;-8.0679,-2.5158,0;-7.4646,-2.294,0;-10.7212,-.825,0;-10.2293,-1.2388,0;-6.7776,.9362,0;-7.3839,.7167,0;-10.8912,.5906,0;-11.0049,-.0426,0;-9.7452,1.4452,0;-10.3505,1.2285,0;-4.7836,-1.311,0;-4.1801,-1.0906,0;-3.643,-.4506,0;-3.5316,.1826,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-8.4405,.8815,0;-8.9308,1.2967,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.2863,-.2838,0;-4.3147,1.3882,0;-7.7437,-1.1839,0;-7.1089,-.4024,0;1.0376,.0273,0;-1.0404,1.9719,0;-6.1267,1.8248,0;-5.1885,2.1709,0;-5.8307,2.4669,0;2.5049,1.2922,0;2.6776,.3072,0;3.0837,.8861,0;-9.6667,-.4609,0;-9.4913,.5236,0;-10.0712,.119,0;-3.2581,2.0921,0;-2.2737,2.2677,0;-2.8537,2.6721,0;-2.5025,.7032,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates ChEBI36374_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36374_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36374_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36374_p7.sdf

Formula	C₂₇H₄₄N
MW	382.65
InChIKey	INQCTYQIXKBOAE-RCFXOKIANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.49
logP	7.4428
PSA	16.61
MR	127.804
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.52376
PM7_Total_Energy_ev	-4091.94445
PM7_Electronic_Energy_ev	-41804.50462
PM7_Dipole_Debye	20.95422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.795
PM7_LUMO_Energy_ev	-3.289
PM7_COSMO_Area_square_ang	423.3
PM7_COSMO_Volue_cubic_ang	531.78
PM7_Electron_Affinity_ev	3.289
PM7_Ionization_Energy_ev	10.795
PM7_Energy_Gap_ev	7.506
PM7_Global_Hardness_ev	3.753
PM7_Global_Softness_ev	0.2664535038635758
PM7_Chemical_Potential_ev	-7.042
PM7_Electronigativity_ev	7.042
PM7_Back_Donation_Energy_ev	-0.93825
PM7_Electrophilicity_ev	6.606683186783906
OPENEYE_Name	(2~{R},5~{S})-2-[(1~{S})-1-[(6~{a}~{S},6~{b}~{S},9~{S},11~{a}~{S},11~{b}~{R})-10,11~{b}-dimethyl-1,2,3,4,6,6~{a},6~{b},7,8,9,11,11~{a}-dodecahydrobenzo[a]fluoren-9-yl]ethyl]-5-methyl-piperidin-1-ium
SMILES	C1=C2CCCCC2(C3CC4=C(C(CCC4C3C1)C(C5CCC(C[NH2+]5)C)C)C)C
Canonical_SMILES	C[C@H]1CC[C@@H]([NH2+]C1)[C@H]([C@@H]1CC[C@@H]2C(=C1C)C[C@H]1[C@H]2CC=C2[C@]1(C)CCCC2)C
InChI	1/C27H43N/c1-17-8-13-26(28-16-17)19(3)21-11-12-22-23-10-9-20-7-5-6-14-27(20,4)25(23)15-24(22)18(21)2/h9,17,19,21-23,25-26,28H,5-8,10-16H2,1-4H3/p+1/fC27H44N/h28H/q+1
InChI_3D	1S/C27H43N/c1-17-8-13-26(28-16-17)19(3)21-11-12-22-23-10-9-20-7-5-6-14-27(20,4)25(23)15-24(22)18(21)2/h9,17,19,21-23,25-26,28H,5-8,10-16H2,1-4H3/p+1/t17-,19-,21+,22-,23-,25-,26+,27-/m0/s1
AuxInfo	1/1/N:24,23,26,25,8,9,6,12,1,5,11,10,13,14,7,15,20,4,27,2,17,16,18,3,19,21,22,28/F:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s6;s8;;s10;;s12;s9;;s3s10;s4s11;s5s16;s7s18;s12s15;s13;s2s14s19;s4;s20;s22;;s17s21s26;s15s21;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;s28;/rC:-8.8967,-1.8727,0;-9.2409,-.9143,0;-5.9581,.2823,0;-5.3115,1.0596,0;-7.8984,-2.0454,0;-10.2286,-.7388,0;-6.9507,.4671,0;-10.5713,.2064,0;-9.9187,.9763,0;-4.6133,-.8409,0;-3.9645,-.0676,0;;-.8675,.4975,0;-8.9333,.7968,0;.8675,1.5027,0;-5.6062,-.6681,0;-4.3131,.8882,0;-7.251,-1.2689,0;-7.6017,-.3181,0;.8675,.4975,0;-.8675,1.5027,0;-8.5945,-.1441,0;-5.6576,1.9978,0;2.5912,.7997,0;-9.579,.0313,0;-2.7659,2.1799,0;-2.5903,1.1954,0;0,2.0104,0;-9.2183,-2.2556,0;-8.0679,-2.5158,0;-7.4646,-2.294,0;-10.7212,-.825,0;-10.2293,-1.2388,0;-6.7776,.9362,0;-7.3839,.7167,0;-10.8912,.5906,0;-11.0049,-.0426,0;-9.7452,1.4452,0;-10.3505,1.2285,0;-4.7836,-1.311,0;-4.1801,-1.0906,0;-3.643,-.4506,0;-3.5316,.1826,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-8.4405,.8815,0;-8.9308,1.2967,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.2863,-.2838,0;-4.3147,1.3882,0;-7.7437,-1.1839,0;-7.1089,-.4024,0;1.0376,.0273,0;-1.0404,1.9719,0;-6.1267,1.8248,0;-5.1885,2.1709,0;-5.8307,2.4669,0;2.5049,1.2922,0;2.6776,.3072,0;3.0837,.8861,0;-9.6667,-.4609,0;-9.4913,.5236,0;-10.0712,.119,0;-3.2581,2.0921,0;-2.2737,2.2677,0;-2.8537,2.6721,0;-2.5025,.7032,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	ChEBI36374_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36374_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36374_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36374_p7.sdf